ZINC02640583 3D Structure written by MMmdl. 25 27 0 0 1 0 999 V2000 -2.2098 -2.2275 0.8918 C 0 0 0 0 0 0 -0.8859 -1.7466 0.8719 C 0 0 0 0 0 0 -0.6136 -0.4132 0.4923 C 0 0 0 0 0 0 -1.6872 0.4359 0.1476 C 0 0 0 0 0 0 -3.0113 -0.0446 0.1671 C 0 0 0 0 0 0 -3.2740 -1.3762 0.5381 C 0 0 0 0 0 0 -4.5354 1.1816 -0.3345 Br 0 0 0 0 0 0 0.6433 0.0760 0.4826 N 0 0 0 0 0 0 1.8484 -0.3757 0.0834 C 0 0 0 0 0 0 2.9821 0.4702 0.0940 C 0 0 0 0 0 0 3.1880 1.8524 0.4846 C 0 0 0 0 0 0 4.4983 2.2313 0.3065 C 0 0 0 0 0 0 5.5297 0.9776 -0.3233 S 0 0 0 0 0 0 4.1818 -0.1477 -0.3717 C 0 0 0 0 0 0 4.3083 -1.4307 -0.8050 N 0 0 0 0 0 0 3.1532 -2.0873 -0.7521 C 0 0 0 0 0 0 1.9654 -1.6460 -0.3447 N 0 0 0 0 0 0 -2.4059 -3.2501 1.1786 H 0 0 0 0 0 0 -0.0794 -2.4107 1.1491 H 0 0 0 0 0 0 -1.5117 1.4604 -0.1439 H 0 0 0 0 0 0 -4.2910 -1.7402 0.5512 H 0 0 0 0 0 0 0.6842 1.0697 0.6359 H 0 0 0 0 0 0 2.4078 2.4921 0.8695 H 0 0 0 0 0 0 4.9360 3.1984 0.5146 H 0 0 0 0 0 0 3.1823 -3.1149 -1.0836 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 M END > ZINC02640583 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -34.8187 > 8.87759e-05 > 1 $$$$ ZINC03815185 3D Structure written by MMmdl. 25 27 0 0 1 0 999 V2000 2.2870 -2.9161 0.5953 C 0 0 0 0 0 0 0.9375 -2.5536 0.4152 C 0 0 0 0 0 0 0.5935 -1.2298 0.0663 C 0 0 0 0 0 0 1.6214 -0.2765 -0.1152 C 0 0 0 0 0 0 2.9703 -0.6381 0.0650 C 0 0 0 0 0 0 3.3039 -1.9578 0.4214 C 0 0 0 0 0 0 4.4306 0.7329 -0.1936 Br 0 0 0 0 0 0 -0.7077 -0.9226 -0.1132 N 0 0 0 0 0 0 -1.5006 0.1287 0.1705 C 0 0 0 0 0 0 -2.8811 0.0472 -0.0139 C 0 0 0 0 0 0 -3.6617 1.1921 0.3126 C 0 0 0 0 0 0 -5.0692 0.9619 0.0695 C 0 0 0 0 0 0 -5.3108 -0.3019 -0.4160 C 0 0 0 0 0 0 -3.8823 -1.2739 -0.6051 S 0 0 0 0 0 0 -3.1100 2.3085 0.7816 N 0 0 0 0 0 0 -1.7860 2.2575 0.9155 C 0 0 0 0 0 0 -0.9606 1.2541 0.6450 N 0 0 0 0 0 0 2.5421 -3.9296 0.8680 H 0 0 0 0 0 0 0.1711 -3.3022 0.5564 H 0 0 0 0 0 0 1.3868 0.7402 -0.3935 H 0 0 0 0 0 0 4.3402 -2.2301 0.5585 H 0 0 0 0 0 0 -1.2741 -1.7190 -0.3572 H 0 0 0 0 0 0 -5.8151 1.7184 0.2587 H 0 0 0 0 0 0 -6.2689 -0.7296 -0.6806 H 0 0 0 0 0 0 -1.3199 3.1543 1.2963 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 M END > ZINC03815185 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -90.9224 > 6.15285e-05 > 1 $$$$ ZINC00020644 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.4780 -2.1864 0.8239 C 0 0 0 0 0 0 3.6967 -0.7620 0.4047 C 0 0 0 0 0 0 4.9053 -0.1077 0.3408 C 0 0 0 0 0 0 4.6873 1.1930 -0.0861 N 0 0 0 0 0 0 3.3492 1.4161 -0.3091 C 0 0 0 0 0 0 2.6967 0.1957 -0.0074 C 0 0 0 0 0 0 1.2959 0.2303 -0.1806 C 0 0 0 0 0 0 0.7120 1.3663 -0.6050 N 0 0 0 0 0 0 1.4650 2.4376 -0.8478 C 0 0 0 0 0 0 2.7854 2.5707 -0.7332 N 0 0 0 0 0 0 0.5373 -0.8573 0.0553 N 0 0 0 0 0 0 -0.7496 -1.2032 -0.1496 C 0 0 0 0 0 0 -1.0425 -2.5179 -0.5708 C 0 0 0 0 0 0 -2.3769 -2.9193 -0.7788 C 0 0 0 0 0 0 -3.4290 -2.0092 -0.5605 C 0 0 0 0 0 0 -3.1458 -0.6990 -0.1323 C 0 0 0 0 0 0 -1.8120 -0.2987 0.0756 C 0 0 0 0 0 0 -4.6572 0.6016 0.1895 Br 0 0 0 0 0 0 6.2746 -0.6140 0.6554 C 0 0 0 0 0 0 3.0990 -2.7875 -0.0031 H 0 0 0 0 0 0 4.4000 -2.6554 1.1684 H 0 0 0 0 0 0 2.7606 -2.2513 1.6426 H 0 0 0 0 0 0 5.4033 1.8885 -0.2175 H 0 0 0 0 0 0 0.9331 3.3155 -1.1839 H 0 0 0 0 0 0 1.1418 -1.6381 0.2545 H 0 0 0 0 0 0 -0.2477 -3.2283 -0.7470 H 0 0 0 0 0 0 -2.5933 -3.9252 -1.1071 H 0 0 0 0 0 0 -4.4540 -2.3111 -0.7188 H 0 0 0 0 0 0 -1.6137 0.7093 0.4085 H 0 0 0 0 0 0 6.5105 -1.4892 0.0493 H 0 0 0 0 0 0 7.0382 0.1400 0.4639 H 0 0 0 0 0 0 6.3463 -0.9041 1.7041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00020644 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -65.8287 > 0.000102507 > 1 $$$$ ZINC03815359 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.1742 -2.4293 0.4486 C 0 0 0 0 0 0 2.6107 -1.0131 0.2117 C 0 0 0 0 0 0 3.9083 -0.5626 0.1323 C 0 0 0 0 0 0 3.8935 0.8055 -0.0908 N 0 0 0 0 0 0 2.6034 1.2749 -0.1623 C 0 0 0 0 0 0 1.7687 0.1460 0.0250 C 0 0 0 0 0 0 0.3871 0.4343 -0.0177 C 0 0 0 0 0 0 -0.0154 1.7011 -0.2288 N 0 0 0 0 0 0 0.8957 2.6592 -0.3874 C 0 0 0 0 0 0 2.2237 2.5565 -0.3722 N 0 0 0 0 0 0 -0.5325 -0.5382 0.1321 N 0 0 0 0 0 0 -1.8705 -0.6364 -0.0043 C 0 0 0 0 0 0 -2.4115 -1.8091 -0.5735 C 0 0 0 0 0 0 -3.8056 -1.9550 -0.7156 C 0 0 0 0 0 0 -4.6695 -0.9306 -0.2828 C 0 0 0 0 0 0 -4.1390 0.2383 0.2936 C 0 0 0 0 0 0 -2.7454 0.3835 0.4349 C 0 0 0 0 0 0 -4.9722 1.2190 0.7155 F 0 0 0 0 0 0 5.1856 -1.3271 0.2524 C 0 0 0 0 0 0 1.6441 -2.8288 -0.4164 H 0 0 0 0 0 0 3.0203 -3.0890 0.6422 H 0 0 0 0 0 0 1.5101 -2.4988 1.3109 H 0 0 0 0 0 0 4.7099 1.3866 -0.1879 H 0 0 0 0 0 0 0.5046 3.6526 -0.5514 H 0 0 0 0 0 0 -0.0616 -1.4279 0.1689 H 0 0 0 0 0 0 -1.7638 -2.6037 -0.9143 H 0 0 0 0 0 0 -4.2126 -2.8524 -1.1576 H 0 0 0 0 0 0 -5.7391 -1.0361 -0.3889 H 0 0 0 0 0 0 -2.3565 1.2855 0.8833 H 0 0 0 0 0 0 5.2266 -2.1275 -0.4869 H 0 0 0 0 0 0 6.0552 -0.6876 0.1002 H 0 0 0 0 0 0 5.2719 -1.7797 1.2406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815359 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -65.2298 > 7.06778e-05 > 1 $$$$ ZINC03815360 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.1165 -2.4788 0.2656 C 0 0 0 0 0 0 2.6497 -1.0837 0.1178 C 0 0 0 0 0 0 3.9737 -0.7238 0.0159 C 0 0 0 0 0 0 4.0542 0.6550 -0.1024 N 0 0 0 0 0 0 2.8015 1.2209 -0.0818 C 0 0 0 0 0 0 1.8914 0.1444 0.0561 C 0 0 0 0 0 0 0.5348 0.5344 0.0956 C 0 0 0 0 0 0 0.2217 1.8402 -0.0011 N 0 0 0 0 0 0 1.1963 2.7388 -0.1275 C 0 0 0 0 0 0 2.5122 2.5392 -0.1776 N 0 0 0 0 0 0 -0.4481 -0.3790 0.2114 N 0 0 0 0 0 0 -1.7905 -0.3753 0.1137 C 0 0 0 0 0 0 -2.5728 0.6647 0.6628 C 0 0 0 0 0 0 -3.9769 0.6287 0.5603 C 0 0 0 0 0 0 -4.6078 -0.4496 -0.0858 C 0 0 0 0 0 0 -3.8352 -1.4931 -0.6277 C 0 0 0 0 0 0 -2.4307 -1.4581 -0.5258 C 0 0 0 0 0 0 -5.9569 -0.4859 -0.1840 F 0 0 0 0 0 0 5.1930 -1.5862 0.0218 C 0 0 0 0 0 0 1.5233 -2.7687 -0.6021 H 0 0 0 0 0 0 2.9171 -3.2117 0.3691 H 0 0 0 0 0 0 1.4843 -2.5683 1.1497 H 0 0 0 0 0 0 4.9080 1.1809 -0.1914 H 0 0 0 0 0 0 0.8757 3.7677 -0.1989 H 0 0 0 0 0 0 -0.0417 -1.2994 0.1643 H 0 0 0 0 0 0 -2.1013 1.4968 1.1649 H 0 0 0 0 0 0 -4.5708 1.4278 0.9771 H 0 0 0 0 0 0 -4.3244 -2.3186 -1.1220 H 0 0 0 0 0 0 -1.8541 -2.2662 -0.9508 H 0 0 0 0 0 0 5.1457 -2.3258 -0.7780 H 0 0 0 0 0 0 6.1023 -1.0014 -0.1181 H 0 0 0 0 0 0 5.2815 -2.1214 0.9676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815360 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -76.012 > 6.63894e-05 > 1 $$$$ ZINC03815361 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.9860 -2.0203 -0.8523 C 0 0 0 0 0 0 -4.1537 -0.8948 -0.2731 C 0 0 0 0 0 0 -4.7816 0.2611 0.2336 C 0 0 0 0 0 0 -4.0045 1.3034 0.7732 C 0 0 0 0 0 0 -2.6012 1.1940 0.8078 C 0 0 0 0 0 0 -1.9623 0.0430 0.2981 C 0 0 0 0 0 0 -2.7475 -1.0018 -0.2347 C 0 0 0 0 0 0 -0.6237 -0.1042 0.3363 N 0 0 0 0 0 0 0.4492 0.6843 0.1355 C 0 0 0 0 0 0 1.7486 0.1370 0.0532 C 0 0 0 0 0 0 2.3625 -1.1682 0.1359 C 0 0 0 0 0 0 3.7126 -0.9704 -0.0405 C 0 0 0 0 0 0 3.9454 0.3838 -0.2237 N 0 0 0 0 0 0 2.7686 1.0930 -0.1731 C 0 0 0 0 0 0 2.6297 2.4315 -0.3148 N 0 0 0 0 0 0 1.3495 2.7854 -0.2151 C 0 0 0 0 0 0 0.2855 2.0133 -0.0052 N 0 0 0 0 0 0 4.8230 -1.9689 -0.0500 C 0 0 0 0 0 0 1.6791 -2.4839 0.3690 C 0 0 0 0 0 0 -5.1989 -2.7643 -0.0844 H 0 0 0 0 0 0 -5.9338 -1.6458 -1.2401 H 0 0 0 0 0 0 -4.4593 -2.5109 -1.6713 H 0 0 0 0 0 0 -5.8580 0.3541 0.2118 H 0 0 0 0 0 0 -4.4822 2.1899 1.1629 H 0 0 0 0 0 0 -2.0188 2.0000 1.2296 H 0 0 0 0 0 0 -2.2745 -1.8909 -0.6246 H 0 0 0 0 0 0 -0.3312 -1.0670 0.3203 H 0 0 0 0 0 0 4.8484 0.8024 -0.3739 H 0 0 0 0 0 0 1.1463 3.8413 -0.3179 H 0 0 0 0 0 0 4.6534 -2.7262 -0.8159 H 0 0 0 0 0 0 5.7863 -1.5001 -0.2517 H 0 0 0 0 0 0 4.8927 -2.4762 0.9126 H 0 0 0 0 0 0 1.0082 -2.7311 -0.4541 H 0 0 0 0 0 0 2.3929 -3.3029 0.4616 H 0 0 0 0 0 0 1.0909 -2.4658 1.2871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03815361 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -68.1231 > 0.000130873 > 1 $$$$ ZINC00007282 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.6235 -2.3380 0.6313 C 0 0 0 0 0 0 2.9677 -0.9139 0.3058 C 0 0 0 0 0 0 4.2325 -0.3772 0.2335 C 0 0 0 0 0 0 4.1297 0.9672 -0.0886 N 0 0 0 0 0 0 2.8131 1.3356 -0.2333 C 0 0 0 0 0 0 2.0536 0.1650 0.0098 C 0 0 0 0 0 0 0.6576 0.3485 -0.0959 C 0 0 0 0 0 0 0.1749 1.5649 -0.4104 N 0 0 0 0 0 0 1.0216 2.5732 -0.6102 C 0 0 0 0 0 0 2.3521 2.5683 -0.5470 N 0 0 0 0 0 0 -0.1961 -0.6753 0.0960 N 0 0 0 0 0 0 -1.5177 -0.8797 -0.0749 C 0 0 0 0 0 0 -1.9546 -2.1249 -0.5751 C 0 0 0 0 0 0 -3.3289 -2.3803 -0.7503 C 0 0 0 0 0 0 -4.2774 -1.3932 -0.4200 C 0 0 0 0 0 0 -3.8506 -0.1516 0.0874 C 0 0 0 0 0 0 -2.4764 0.1026 0.2622 C 0 0 0 0 0 0 -5.0143 1.0540 0.4991 Cl 0 0 0 0 0 0 5.5552 -1.0366 0.4477 C 0 0 0 0 0 0 2.1543 -2.8347 -0.2184 H 0 0 0 0 0 0 3.5064 -2.9193 0.8984 H 0 0 0 0 0 0 1.9354 -2.3948 1.4754 H 0 0 0 0 0 0 4.9062 1.5978 -0.2026 H 0 0 0 0 0 0 0.5678 3.5216 -0.8576 H 0 0 0 0 0 0 0.3344 -1.5237 0.2114 H 0 0 0 0 0 0 -1.2411 -2.8925 -0.8374 H 0 0 0 0 0 0 -3.6557 -3.3332 -1.1394 H 0 0 0 0 0 0 -5.3320 -1.5854 -0.5535 H 0 0 0 0 0 0 -2.1649 1.0584 0.6567 H 0 0 0 0 0 0 5.6783 -1.8823 -0.2296 H 0 0 0 0 0 0 6.3826 -0.3482 0.2753 H 0 0 0 0 0 0 5.6381 -1.4107 1.4685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00007282 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -65.9121 > 0.000125556 > 1 $$$$ ZINC03815304 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4726 -2.3420 0.6335 C 0 0 0 0 0 0 2.8359 -0.9243 0.3011 C 0 0 0 0 0 0 4.1085 -0.4098 0.2065 C 0 0 0 0 0 0 4.0237 0.9360 -0.1148 N 0 0 0 0 0 0 2.7115 1.3273 -0.2370 C 0 0 0 0 0 0 1.9359 0.1704 0.0202 C 0 0 0 0 0 0 0.5418 0.3782 -0.0615 C 0 0 0 0 0 0 0.0746 1.6029 -0.3683 N 0 0 0 0 0 0 0.9356 2.5960 -0.5838 C 0 0 0 0 0 0 2.2665 2.5677 -0.5438 N 0 0 0 0 0 0 -0.3263 -0.6305 0.1462 N 0 0 0 0 0 0 -1.6511 -0.8147 -0.0127 C 0 0 0 0 0 0 -2.1136 -2.0515 -0.5096 C 0 0 0 0 0 0 -3.4934 -2.2827 -0.6730 C 0 0 0 0 0 0 -4.4217 -1.2792 -0.3345 C 0 0 0 0 0 0 -3.9679 -0.0438 0.1708 C 0 0 0 0 0 0 -2.5868 0.1839 0.3347 C 0 0 0 0 0 0 -4.9209 0.9941 0.5254 C 0 0 0 0 0 0 -5.6818 1.8187 0.8079 N 0 0 0 0 0 0 5.4229 -1.0922 0.3983 C 0 0 0 0 0 0 1.9785 -2.8303 -0.2068 H 0 0 0 0 0 0 3.3500 -2.9390 0.8837 H 0 0 0 0 0 0 1.7999 -2.3866 1.4907 H 0 0 0 0 0 0 4.8091 1.5527 -0.2427 H 0 0 0 0 0 0 0.4944 3.5522 -0.8240 H 0 0 0 0 0 0 0.1922 -1.4873 0.2547 H 0 0 0 0 0 0 -1.4159 -2.8310 -0.7789 H 0 0 0 0 0 0 -3.8391 -3.2301 -1.0602 H 0 0 0 0 0 0 -5.4803 -1.4585 -0.4623 H 0 0 0 0 0 0 -2.2474 1.1322 0.7274 H 0 0 0 0 0 0 5.5202 -1.9393 -0.2814 H 0 0 0 0 0 0 6.2592 -0.4180 0.2128 H 0 0 0 0 0 0 5.5163 -1.4686 1.4174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 3 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03815304 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -68.6334 > 9.39503e-05 > 1 $$$$ ZINC03815353 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9395 1.9158 1.4348 C 0 0 0 0 0 0 1.8334 0.8204 0.9346 C 0 0 0 0 0 0 2.9330 0.3256 1.5951 C 0 0 0 0 0 0 3.5185 -0.6535 0.8123 N 0 0 0 0 0 0 2.8209 -0.8219 -0.3591 C 0 0 0 0 0 0 1.7329 0.0851 -0.3106 C 0 0 0 0 0 0 0.8871 0.0292 -1.4505 C 0 0 0 0 0 0 1.1957 -0.8199 -2.4520 N 0 0 0 0 0 0 2.2622 -1.6056 -2.3455 C 0 0 0 0 0 0 3.1341 -1.6924 -1.3459 N 0 0 0 0 0 0 -0.2286 0.7851 -1.6081 N 0 0 0 0 0 0 -0.3208 1.5742 -2.8392 C 0 0 0 0 0 0 -1.2627 0.8599 -0.7332 C 0 0 0 0 0 0 -1.9474 2.0789 -0.5075 C 0 0 0 0 0 0 -3.0174 2.1439 0.4062 C 0 0 0 0 0 0 -3.4201 0.9896 1.1034 C 0 0 0 0 0 0 -2.7535 -0.2295 0.8831 C 0 0 0 0 0 0 -1.6848 -0.2938 -0.0314 C 0 0 0 0 0 0 -3.2464 -1.6452 1.7364 Cl 0 0 0 0 0 0 3.4929 0.7117 2.9245 C 0 0 0 0 0 0 0.0143 1.5132 1.8474 H 0 0 0 0 0 0 1.4170 2.5047 2.2179 H 0 0 0 0 0 0 0.6769 2.6063 0.6334 H 0 0 0 0 0 0 4.3446 -1.1740 1.0565 H 0 0 0 0 0 0 2.4425 -2.2638 -3.1826 H 0 0 0 0 0 0 -1.3507 1.6254 -3.1942 H 0 0 0 0 0 0 0.0354 2.5893 -2.6635 H 0 0 0 0 0 0 0.2737 1.1571 -3.6529 H 0 0 0 0 0 0 -1.6488 2.9807 -1.0213 H 0 0 0 0 0 0 -3.5276 3.0810 0.5733 H 0 0 0 0 0 0 -4.2399 1.0357 1.8055 H 0 0 0 0 0 0 -1.1916 -1.2413 -0.1905 H 0 0 0 0 0 0 2.7128 0.7089 3.6864 H 0 0 0 0 0 0 4.2754 0.0252 3.2478 H 0 0 0 0 0 0 3.9191 1.7145 2.8862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815353 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -61.0413 > 9.91989e-05 > 1 $$$$ ZINC00118570 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 4.8833 -0.1094 -0.0876 C 0 0 0 0 0 0 4.2584 -1.2044 0.5391 C 0 0 0 0 0 0 2.8549 -1.3239 0.5181 C 0 0 0 0 0 0 2.0646 -0.3466 -0.1237 C 0 0 0 0 0 0 2.6984 0.7450 -0.7574 C 0 0 0 0 0 0 4.1015 0.8650 -0.7367 C 0 0 0 0 0 0 0.7258 -0.5018 -0.1474 N 0 0 0 0 0 0 -0.3469 0.3071 -0.0040 C 0 0 0 0 0 0 -1.6577 -0.2137 -0.0269 C 0 0 0 0 0 0 -1.9533 -1.5845 -0.2238 C 0 0 0 0 0 0 -3.2919 -2.0214 -0.2312 C 0 0 0 0 0 0 -4.3340 -1.0952 -0.0449 C 0 0 0 0 0 0 -4.0335 0.2666 0.1453 C 0 0 0 0 0 0 -2.7022 0.7254 0.1553 C 0 0 0 0 0 0 -2.4482 2.0289 0.3356 N 0 0 0 0 0 0 -1.1762 2.4016 0.3337 C 0 0 0 0 0 0 -0.1208 1.6158 0.1739 N 0 0 0 0 0 0 5.9597 -0.0163 -0.0707 H 0 0 0 0 0 0 4.8557 -1.9531 1.0382 H 0 0 0 0 0 0 2.3948 -2.1692 1.0080 H 0 0 0 0 0 0 2.1111 1.4987 -1.2617 H 0 0 0 0 0 0 4.5749 1.7070 -1.2197 H 0 0 0 0 0 0 0.4541 -1.4652 -0.0781 H 0 0 0 0 0 0 -1.1695 -2.3093 -0.3784 H 0 0 0 0 0 0 -3.5217 -3.0681 -0.3830 H 0 0 0 0 0 0 -5.3624 -1.4271 -0.0509 H 0 0 0 0 0 0 -4.8256 0.9855 0.2859 H 0 0 0 0 0 0 -0.9788 3.4536 0.4779 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 M END > ZINC00118570 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.0858 > 0.000117378 > 1 $$$$ ZINC03815331 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.8729 0.1088 0.1028 C 0 0 0 0 0 0 -4.2535 1.1893 -0.5540 C 0 0 0 0 0 0 -2.8499 1.3100 -0.5460 C 0 0 0 0 0 0 -2.0552 0.3485 0.1131 C 0 0 0 0 0 0 -2.6827 -0.7286 0.7767 C 0 0 0 0 0 0 -4.0858 -0.8498 0.7686 C 0 0 0 0 0 0 -0.7171 0.5026 0.1238 N 0 0 0 0 0 0 0.3452 -0.3170 -0.0147 C 0 0 0 0 0 0 1.6655 0.2038 0.0277 C 0 0 0 0 0 0 1.9605 1.5741 0.2452 C 0 0 0 0 0 0 3.3016 2.0107 0.2691 C 0 0 0 0 0 0 4.3529 1.0914 0.0786 C 0 0 0 0 0 0 4.0694 -0.2728 -0.1326 C 0 0 0 0 0 0 2.7275 -0.7138 -0.1554 C 0 0 0 0 0 0 2.3906 -2.0673 -0.3568 C 0 0 0 0 0 0 1.1116 -2.5030 -0.3791 N 0 0 0 0 0 0 0.1059 -1.6365 -0.2127 N 0 0 0 0 0 0 -5.9493 0.0139 0.0951 H 0 0 0 0 0 0 -4.8549 1.9252 -1.0668 H 0 0 0 0 0 0 -2.3933 2.1429 -1.0595 H 0 0 0 0 0 0 -2.0915 -1.4709 1.2938 H 0 0 0 0 0 0 -4.5545 -1.6816 1.2735 H 0 0 0 0 0 0 -0.4358 1.4609 0.0281 H 0 0 0 0 0 0 1.1749 2.2930 0.4100 H 0 0 0 0 0 0 3.5283 3.0545 0.4383 H 0 0 0 0 0 0 5.3780 1.4355 0.0993 H 0 0 0 0 0 0 4.8744 -0.9792 -0.2744 H 0 0 0 0 0 0 3.1550 -2.8168 -0.5007 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 M END > ZINC03815331 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 27.5175 > 0.000198449 > 1 $$$$ ZINC00151213 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.9730 -1.2282 -0.8893 C 0 0 0 0 0 0 -5.7440 -0.1108 -0.5210 C 0 0 0 0 0 0 -5.1206 1.0059 0.0666 C 0 0 0 0 0 0 -3.7318 1.0287 0.2974 C 0 0 0 0 0 0 -2.9627 -0.1026 -0.0702 C 0 0 0 0 0 0 -3.5826 -1.2275 -0.6665 C 0 0 0 0 0 0 -1.5791 -0.0194 0.1893 C 0 0 0 0 0 0 -1.0377 1.0725 0.7451 N 0 0 0 0 0 0 -1.8548 2.0724 1.0463 C 0 0 0 0 0 0 -3.1660 2.1077 0.8556 N 0 0 0 0 0 0 -0.7509 -1.0471 -0.1011 N 0 0 0 0 0 0 0.5659 -1.2957 0.0564 C 0 0 0 0 0 0 0.9738 -2.5829 0.4673 C 0 0 0 0 0 0 2.3420 -2.8812 0.6228 C 0 0 0 0 0 0 3.3130 -1.8953 0.3616 C 0 0 0 0 0 0 2.9149 -0.6121 -0.0570 C 0 0 0 0 0 0 1.5474 -0.3148 -0.2127 C 0 0 0 0 0 0 4.3090 0.7980 -0.4402 Br 0 0 0 0 0 0 -5.4505 -2.0852 -1.3465 H 0 0 0 0 0 0 -6.8111 -0.1078 -0.6915 H 0 0 0 0 0 0 -5.7026 1.8694 0.3495 H 0 0 0 0 0 0 -3.0085 -2.0902 -0.9660 H 0 0 0 0 0 0 -1.4058 2.9463 1.4949 H 0 0 0 0 0 0 -1.2796 -1.8730 -0.3171 H 0 0 0 0 0 0 0.2436 -3.3511 0.6773 H 0 0 0 0 0 0 2.6470 -3.8661 0.9443 H 0 0 0 0 0 0 4.3633 -2.1183 0.4798 H 0 0 0 0 0 0 1.2601 0.6744 -0.5372 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 M END > ZINC00151213 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -81.9587 > 0.000127876 > 1 $$$$ ZINC00151212 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -3.7769 -1.8180 -0.5127 C 0 0 0 0 0 0 -4.7400 -0.8253 -0.2572 C 0 0 0 0 0 0 -4.3289 0.4720 0.1018 C 0 0 0 0 0 0 -2.9642 0.8000 0.2136 C 0 0 0 0 0 0 -1.9999 -0.2065 -0.0390 C 0 0 0 0 0 0 -2.4065 -1.5124 -0.4057 C 0 0 0 0 0 0 -0.6511 0.1837 0.0922 C 0 0 0 0 0 0 -0.3168 1.4359 0.4304 N 0 0 0 0 0 0 -1.3044 2.2951 0.6414 C 0 0 0 0 0 0 -2.6031 2.0449 0.5540 N 0 0 0 0 0 0 0.3533 -0.6987 -0.1046 N 0 0 0 0 0 0 1.6997 -0.6600 -0.0197 C 0 0 0 0 0 0 2.3792 -1.7593 0.5480 C 0 0 0 0 0 0 3.7855 -1.7609 0.6336 C 0 0 0 0 0 0 4.5232 -0.6653 0.1451 C 0 0 0 0 0 0 3.8544 0.4309 -0.4302 C 0 0 0 0 0 0 2.4486 0.4319 -0.5152 C 0 0 0 0 0 0 4.5657 1.4804 -0.9056 F 0 0 0 0 0 0 -4.0919 -2.8145 -0.7945 H 0 0 0 0 0 0 -5.7925 -1.0564 -0.3394 H 0 0 0 0 0 0 -5.0597 1.2415 0.2965 H 0 0 0 0 0 0 -1.6842 -2.2854 -0.6162 H 0 0 0 0 0 0 -1.0211 3.3009 0.9145 H 0 0 0 0 0 0 -0.0062 -1.6351 -0.1493 H 0 0 0 0 0 0 1.8307 -2.6071 0.9323 H 0 0 0 0 0 0 4.2990 -2.6020 1.0753 H 0 0 0 0 0 0 5.6014 -0.6603 0.2080 H 0 0 0 0 0 0 1.9523 1.2805 -0.9621 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 M END > ZINC00151212 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -81.4049 > 0.000172796 > 1 $$$$ ZINC03815388 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.0815 0.5064 0.1158 C 0 0 0 0 0 0 -4.3444 1.4883 -0.5732 C 0 0 0 0 0 0 -2.9364 1.4416 -0.5772 C 0 0 0 0 0 0 -2.2544 0.4096 0.1020 C 0 0 0 0 0 0 -2.9998 -0.5677 0.7979 C 0 0 0 0 0 0 -4.4074 -0.5215 0.8021 C 0 0 0 0 0 0 -0.9065 0.4060 0.1001 N 0 0 0 0 0 0 0.0597 -0.5311 -0.0177 C 0 0 0 0 0 0 1.4221 -0.1748 -0.0254 C 0 0 0 0 0 0 1.8798 1.1540 0.1159 C 0 0 0 0 0 0 3.2597 1.4219 0.0943 C 0 0 0 0 0 0 4.1835 0.3732 -0.0680 C 0 0 0 0 0 0 3.7209 -0.9466 -0.2009 C 0 0 0 0 0 0 2.3447 -1.2369 -0.1795 C 0 0 0 0 0 0 1.9332 -2.5054 -0.3051 N 0 0 0 0 0 0 0.6258 -2.7226 -0.2773 C 0 0 0 0 0 0 -0.3245 -1.8088 -0.1403 N 0 0 0 0 0 0 3.6917 2.6768 0.2291 N 0 0 0 0 0 0 -6.1616 0.5407 0.1180 H 0 0 0 0 0 0 -4.8590 2.2776 -1.1011 H 0 0 0 0 0 0 -2.3897 2.2020 -1.1150 H 0 0 0 0 0 0 -2.4955 -1.3606 1.3311 H 0 0 0 0 0 0 -4.9673 -1.2773 1.3329 H 0 0 0 0 0 0 -0.5264 1.3267 -0.0227 H 0 0 0 0 0 0 1.1825 1.9655 0.2473 H 0 0 0 0 0 0 5.2455 0.5686 -0.0891 H 0 0 0 0 0 0 4.4197 -1.7586 -0.3219 H 0 0 0 0 0 0 0.3013 -3.7479 -0.3772 H 0 0 0 0 0 0 4.6768 2.8863 0.3091 H 0 0 0 0 0 0 3.0632 3.4324 0.4605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03815388 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -120.168 > 0.000151392 > 1 $$$$ ZINC00104621 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.0283 1.7013 -0.8091 C 0 0 0 0 0 0 -4.0633 0.6936 -0.2186 C 0 0 0 0 0 0 -4.5491 -0.5008 0.3509 C 0 0 0 0 0 0 -3.6493 -1.4366 0.8950 C 0 0 0 0 0 0 -2.2646 -1.1832 0.8693 C 0 0 0 0 0 0 -1.7671 0.0053 0.2920 C 0 0 0 0 0 0 -2.6751 0.9433 -0.2448 C 0 0 0 0 0 0 -0.4491 0.2880 0.2733 N 0 0 0 0 0 0 0.6874 -0.4000 0.0280 C 0 0 0 0 0 0 1.9419 0.2452 0.0309 C 0 0 0 0 0 0 2.1142 1.6228 0.3101 C 0 0 0 0 0 0 3.4036 2.1885 0.2907 C 0 0 0 0 0 0 4.5191 1.3841 -0.0041 C 0 0 0 0 0 0 4.3413 0.0146 -0.2759 C 0 0 0 0 0 0 3.0613 -0.5721 -0.2609 C 0 0 0 0 0 0 2.9248 -1.8797 -0.5207 N 0 0 0 0 0 0 1.6960 -2.3757 -0.4904 C 0 0 0 0 0 0 0.5794 -1.7103 -0.2310 N 0 0 0 0 0 0 -5.1550 1.5189 -1.8764 H 0 0 0 0 0 0 -6.0059 1.6333 -0.3308 H 0 0 0 0 0 0 -4.6592 2.7185 -0.6749 H 0 0 0 0 0 0 -5.6100 -0.7055 0.3725 H 0 0 0 0 0 0 -4.0185 -2.3520 1.3329 H 0 0 0 0 0 0 -1.5863 -1.9092 1.2933 H 0 0 0 0 0 0 -2.3120 1.8580 -0.6897 H 0 0 0 0 0 0 -0.2749 1.2760 0.2616 H 0 0 0 0 0 0 1.2730 2.2547 0.5484 H 0 0 0 0 0 0 3.5391 3.2407 0.5053 H 0 0 0 0 0 0 5.5100 1.8149 -0.0191 H 0 0 0 0 0 0 5.1907 -0.6118 -0.5002 H 0 0 0 0 0 0 1.5933 -3.4303 -0.6990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 M END > ZINC00104621 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -84.5421 > 6.37543e-05 > 1 $$$$ ZINC03815229 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.0908 -2.1798 1.0092 C 0 0 0 0 0 0 -0.7623 -1.7168 0.9407 C 0 0 0 0 0 0 -0.4794 -0.4181 0.4606 C 0 0 0 0 0 0 -1.5484 0.4156 0.0659 C 0 0 0 0 0 0 -2.8772 -0.0473 0.1340 C 0 0 0 0 0 0 -3.1498 -1.3449 0.6046 C 0 0 0 0 0 0 -4.3937 1.1555 -0.4413 Br 0 0 0 0 0 0 0.7831 0.0573 0.4044 N 0 0 0 0 0 0 1.9811 -0.4408 0.0211 C 0 0 0 0 0 0 3.1573 0.3357 0.0425 C 0 0 0 0 0 0 3.2306 1.6778 0.4674 C 0 0 0 0 0 0 4.3714 2.3929 0.4735 N 0 0 0 0 0 0 5.4972 1.7854 0.0556 C 0 0 0 0 0 0 5.5305 0.4527 -0.3824 C 0 0 0 0 0 0 4.3404 -0.2945 -0.3916 C 0 0 0 0 0 0 4.3326 -1.5727 -0.8033 N 0 0 0 0 0 0 3.1712 -2.2116 -0.7820 C 0 0 0 0 0 0 2.0051 -1.7154 -0.3923 N 0 0 0 0 0 0 -2.2949 -3.1765 1.3720 H 0 0 0 0 0 0 0.0397 -2.3691 1.2565 H 0 0 0 0 0 0 -1.3669 1.4145 -0.3017 H 0 0 0 0 0 0 -4.1704 -1.6955 0.6546 H 0 0 0 0 0 0 0.8090 1.0561 0.5195 H 0 0 0 0 0 0 2.3516 2.2023 0.8118 H 0 0 0 0 0 0 6.3988 2.3798 0.0712 H 0 0 0 0 0 0 6.4575 0.0060 -0.7082 H 0 0 0 0 0 0 3.1756 -3.2392 -1.1133 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03815229 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -110.508 > 7.42814e-05 > 1 $$$$ ZINC03815317 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.8221 1.2526 -0.0899 C 0 0 0 0 0 0 -3.6359 2.0218 -0.6935 C 0 0 0 0 0 0 -2.5251 1.0630 -1.1503 C 0 0 0 0 0 0 -2.0588 0.1614 0.0059 C 0 0 1 0 0 0 -3.2503 -0.6189 0.5975 C 0 0 0 0 0 0 -4.3632 0.3368 1.0565 C 0 0 0 0 0 0 -1.0605 -0.7609 -0.5173 N 0 0 1 0 0 0 -0.1496 -1.2661 0.5029 C 0 0 2 0 0 0 1.1970 -0.5011 0.6031 C 0 0 2 0 0 0 1.0737 1.0225 0.8231 C 0 0 0 0 0 0 3.2172 1.4354 -0.1763 C 0 0 2 0 0 0 3.4343 -0.0741 -0.4251 C 0 0 0 0 0 0 2.0890 -0.7915 -0.6113 C 0 0 1 0 0 0 2.2646 -2.2391 -0.7351 N 0 0 1 0 0 0 0.9661 -2.8447 -0.9849 C 0 0 0 0 0 0 0.1203 -2.6636 0.1900 N 0 0 1 0 0 0 4.4928 2.0419 0.1080 N 0 0 0 0 0 0 2.3861 1.6560 0.9961 N 0 0 1 0 0 0 -5.5762 1.9531 0.2711 H 0 0 0 0 0 0 -5.3036 0.6552 -0.8655 H 0 0 0 0 0 0 -3.2358 2.7177 0.0450 H 0 0 0 0 0 0 -3.9737 2.6264 -1.5358 H 0 0 0 0 0 0 -1.6829 1.6366 -1.5398 H 0 0 0 0 0 0 -2.8920 0.4546 -1.9784 H 0 0 0 0 0 0 -1.6207 0.7952 0.7773 H 0 0 0 0 0 0 -3.6549 -1.3074 -0.1459 H 0 0 0 0 0 0 -2.9318 -1.2314 1.4416 H 0 0 0 0 0 0 -4.0025 0.9435 1.8881 H 0 0 0 0 0 0 -5.2101 -0.2352 1.4372 H 0 0 0 0 0 0 -1.5384 -1.5586 -0.9104 H 0 0 0 0 0 0 -0.6426 -1.2509 1.4762 H 0 0 0 0 0 0 1.7083 -0.8946 1.4843 H 0 0 0 0 0 0 0.5564 1.4792 -0.0221 H 0 0 0 0 0 0 0.4705 1.2172 1.7099 H 0 0 0 0 0 0 2.7694 1.9064 -1.0544 H 0 0 0 0 0 0 3.9732 -0.5203 0.4127 H 0 0 0 0 0 0 4.0584 -0.2169 -1.3083 H 0 0 0 0 0 0 1.6055 -0.4063 -1.5109 H 0 0 0 0 0 0 2.8838 -2.4297 -1.5127 H 0 0 0 0 0 0 0.5000 -2.4267 -1.8798 H 0 0 0 0 0 0 1.0983 -3.9131 -1.1623 H 0 0 0 0 0 0 0.6373 -3.0584 0.9653 H 0 0 0 0 0 0 4.4125 3.0320 0.2799 H 0 0 0 0 0 0 4.8661 1.6294 0.9518 H 0 0 0 0 0 0 2.2175 2.6440 1.1280 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 18 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 18 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 M END > ZINC03815317 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_ANR_3_5_7_25 > 8_S_16_7_9_31 > 9_R_8_13_10_32 > 11_R_18_17_12_35 > 13_R_14_9_12_38 > 17.3206 > 0.000114762 > 1 $$$$ ZINC03815247 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.3369 -2.8975 -0.5822 C 0 0 0 0 0 0 -0.9743 -2.5824 -0.4119 C 0 0 0 0 0 0 -0.5850 -1.2802 -0.0312 C 0 0 0 0 0 0 -1.5793 -0.3009 0.1920 C 0 0 0 0 0 0 -2.9412 -0.6151 0.0214 C 0 0 0 0 0 0 -3.3208 -1.9134 -0.3666 C 0 0 0 0 0 0 -4.3534 0.7932 0.3389 Br 0 0 0 0 0 0 0.7260 -1.0146 0.1395 N 0 0 0 0 0 0 1.5532 0.0077 -0.1635 C 0 0 0 0 0 0 2.9389 -0.1133 0.0625 C 0 0 0 0 0 0 3.5476 -1.2595 0.6271 C 0 0 0 0 0 0 4.9432 -1.2498 0.7979 C 0 0 0 0 0 0 5.7184 -0.2056 0.4472 N 0 0 0 0 0 0 5.1220 0.8840 -0.0882 C 0 0 0 0 0 0 3.7337 1.0005 -0.3088 C 0 0 0 0 0 0 3.1789 2.1046 -0.8435 N 0 0 0 0 0 0 1.8596 2.1051 -1.0064 C 0 0 0 0 0 0 1.0231 1.1193 -0.6973 N 0 0 0 0 0 0 -2.6278 -3.8942 -0.8799 H 0 0 0 0 0 0 -0.2342 -3.3500 -0.5865 H 0 0 0 0 0 0 -1.3076 0.6997 0.4940 H 0 0 0 0 0 0 -4.3670 -2.1494 -0.4964 H 0 0 0 0 0 0 1.2731 -1.8252 0.3723 H 0 0 0 0 0 0 2.9871 -2.1241 0.9415 H 0 0 0 0 0 0 5.4517 -2.1008 1.2290 H 0 0 0 0 0 0 5.7768 1.7008 -0.3532 H 0 0 0 0 0 0 1.4231 2.9951 -1.4354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03815247 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -62.3257 > 0.000103713 > 1 $$$$ ZINC03815375 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.3972 -2.8508 -0.6357 C 0 0 0 0 0 0 -1.0176 -2.5893 -0.5192 C 0 0 0 0 0 0 -0.5649 -1.3245 -0.0855 C 0 0 0 0 0 0 -1.5129 -0.3294 0.2451 C 0 0 0 0 0 0 -2.8917 -0.5901 0.1282 C 0 0 0 0 0 0 -3.3346 -1.8508 -0.3128 C 0 0 0 0 0 0 -4.2371 0.8402 0.5998 Br 0 0 0 0 0 0 0.7626 -1.1106 0.0343 N 0 0 0 0 0 0 1.5964 -0.0833 -0.2469 C 0 0 0 0 0 0 2.9706 -0.1373 0.0502 C 0 0 0 0 0 0 3.5814 -1.2376 0.6882 C 0 0 0 0 0 0 4.9595 -1.1890 0.9366 C 0 0 0 0 0 0 5.6540 -0.0398 0.5385 C 0 0 0 0 0 0 5.0635 1.0065 -0.0616 N 0 0 0 0 0 0 3.7404 0.9701 -0.3030 C 0 0 0 0 0 0 3.1861 2.0328 -0.8947 N 0 0 0 0 0 0 1.8845 1.9839 -1.1194 C 0 0 0 0 0 0 1.0617 0.9902 -0.8297 N 0 0 0 0 0 0 -2.7370 -3.8183 -0.9751 H 0 0 0 0 0 0 -0.3146 -3.3682 -0.7771 H 0 0 0 0 0 0 -1.1913 0.6435 0.5866 H 0 0 0 0 0 0 -4.3934 -2.0457 -0.4013 H 0 0 0 0 0 0 1.2649 -1.9618 0.2093 H 0 0 0 0 0 0 3.0146 -2.1044 0.9922 H 0 0 0 0 0 0 5.4768 -2.0054 1.4235 H 0 0 0 0 0 0 6.7174 0.0473 0.7085 H 0 0 0 0 0 0 1.4454 2.8490 -1.5941 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03815375 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -133.628 > 0.00015116 > 1 $$$$ ZINC03815227 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.1776 -2.1863 -0.7771 C 0 0 0 0 0 0 0.8161 -1.8277 -0.8212 C 0 0 0 0 0 0 0.4175 -0.4979 -0.5603 C 0 0 0 0 0 0 1.4016 0.4709 -0.2692 C 0 0 0 0 0 0 2.7633 0.1128 -0.2246 C 0 0 0 0 0 0 3.1525 -1.2157 -0.4773 C 0 0 0 0 0 0 4.1601 1.5081 0.2005 Br 0 0 0 0 0 0 -0.8763 -0.1260 -0.6099 N 0 0 0 0 0 0 -2.0553 -0.6148 -0.1775 C 0 0 0 0 0 0 -3.1477 0.2752 -0.0914 C 0 0 0 0 0 0 -4.3578 -0.3099 0.3803 C 0 0 0 0 0 0 -5.4817 0.5340 0.4844 C 0 0 0 0 0 0 -5.3659 1.8931 0.1278 C 0 0 0 0 0 0 -4.1223 2.3703 -0.3237 C 0 0 0 0 0 0 -3.0322 1.5859 -0.4324 N 0 0 0 0 0 0 -4.4339 -1.6110 0.7171 N 0 0 0 0 0 0 -3.3259 -2.3378 0.5953 C 0 0 0 0 0 0 -2.1419 -1.9115 0.1685 N 0 0 0 0 0 0 2.4712 -3.2067 -0.9746 H 0 0 0 0 0 0 0.0792 -2.5819 -1.0580 H 0 0 0 0 0 0 1.1255 1.4958 -0.0713 H 0 0 0 0 0 0 4.1979 -1.4854 -0.4420 H 0 0 0 0 0 0 -1.0390 0.8650 -0.7581 H 0 0 0 0 0 0 -6.4187 0.1302 0.8372 H 0 0 0 0 0 0 -6.2123 2.5599 0.1988 H 0 0 0 0 0 0 -3.9999 3.4070 -0.6039 H 0 0 0 0 0 0 -3.3954 -3.3800 0.8706 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03815227 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -37.8597 > 0.000110448 > 1 $$$$ ZINC03815274 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.2367 0.3251 0.1012 C 0 0 0 0 0 0 -4.5497 1.3793 -0.5304 C 0 0 0 0 0 0 -3.1415 1.4136 -0.5163 C 0 0 0 0 0 0 -2.4087 0.3912 0.1236 C 0 0 0 0 0 0 -3.1044 -0.6591 0.7622 C 0 0 0 0 0 0 -4.5123 -0.6939 0.7483 C 0 0 0 0 0 0 -1.0629 0.4651 0.1408 N 0 0 0 0 0 0 -0.0425 -0.4083 -0.0056 C 0 0 0 0 0 0 1.2983 0.0303 0.0160 C 0 0 0 0 0 0 1.6793 1.3793 0.2144 C 0 0 0 0 0 0 3.0419 1.7348 0.2209 C 0 0 0 0 0 0 4.0276 0.7501 0.0324 C 0 0 0 0 0 0 3.6456 -0.5894 -0.1598 C 0 0 0 0 0 0 2.2854 -0.9688 -0.1690 C 0 0 0 0 0 0 1.9477 -2.2557 -0.3511 N 0 0 0 0 0 0 0.6552 -2.5496 -0.3478 C 0 0 0 0 0 0 -0.3488 -1.7001 -0.1849 N 0 0 0 0 0 0 5.3239 1.0927 0.0386 N 0 0 0 0 0 0 -6.3169 0.2972 0.0894 H 0 0 0 0 0 0 -5.1031 2.1620 -1.0281 H 0 0 0 0 0 0 -2.6336 2.2289 -1.0099 H 0 0 0 0 0 0 -2.5615 -1.4463 1.2651 H 0 0 0 0 0 0 -5.0335 -1.5049 1.2350 H 0 0 0 0 0 0 -0.7350 1.4107 0.0692 H 0 0 0 0 0 0 0.9433 2.1515 0.3712 H 0 0 0 0 0 0 3.3202 2.7687 0.3742 H 0 0 0 0 0 0 4.3808 -1.3639 -0.3048 H 0 0 0 0 0 0 0.3929 -3.5872 -0.4931 H 0 0 0 0 0 0 5.6228 2.0440 0.1992 H 0 0 0 0 0 0 6.0601 0.4098 -0.0691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03815274 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.2462 > 9.63515e-05 > 1 $$$$ ZINC00151214 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -5.5886 -0.9710 -0.9740 C 0 0 0 0 0 0 -6.2800 0.1879 -0.5774 C 0 0 0 0 0 0 -5.5858 1.2320 0.0621 C 0 0 0 0 0 0 -4.2041 1.1404 0.3173 C 0 0 0 0 0 0 -3.5155 -0.0322 -0.0792 C 0 0 0 0 0 0 -4.2068 -1.0843 -0.7277 C 0 0 0 0 0 0 -2.1349 -0.0643 0.2066 C 0 0 0 0 0 0 -1.5241 0.9629 0.8120 N 0 0 0 0 0 0 -2.2691 2.0103 1.1367 C 0 0 0 0 0 0 -3.5698 2.1525 0.9250 N 0 0 0 0 0 0 -1.3821 -1.1414 -0.1084 N 0 0 0 0 0 0 -0.0926 -1.4991 0.0611 C 0 0 0 0 0 0 0.2056 -2.8306 0.4220 C 0 0 0 0 0 0 1.5430 -3.2419 0.5864 C 0 0 0 0 0 0 2.5930 -2.3257 0.3847 C 0 0 0 0 0 0 2.3039 -0.9984 0.0163 C 0 0 0 0 0 0 0.9670 -0.5882 -0.1486 C 0 0 0 0 0 0 3.8978 0.3943 -0.2970 I 0 0 0 0 0 0 -6.1202 -1.7722 -1.4710 H 0 0 0 0 0 0 -7.3403 0.2784 -0.7658 H 0 0 0 0 0 0 -6.1064 2.1265 0.3672 H 0 0 0 0 0 0 -3.6935 -1.9769 -1.0493 H 0 0 0 0 0 0 -1.7644 2.8306 1.6254 H 0 0 0 0 0 0 -1.9671 -1.9155 -0.3662 H 0 0 0 0 0 0 -0.5860 -3.5472 0.5859 H 0 0 0 0 0 0 1.7635 -4.2606 0.8695 H 0 0 0 0 0 0 3.6196 -2.6373 0.5111 H 0 0 0 0 0 0 0.7622 0.4331 -0.4343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 M END > ZINC00151214 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -83.2004 > 0.000139088 > 1 $$$$ ZINC03815386 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -4.7819 1.7739 -0.9852 C 0 0 0 0 0 0 -5.6689 1.3234 0.0107 C 0 0 0 0 0 0 -5.2604 0.3219 0.9133 C 0 0 0 0 0 0 -3.9729 -0.2422 0.8394 C 0 0 0 0 0 0 -3.0949 0.2191 -0.1636 C 0 0 0 0 0 0 -3.4897 1.2218 -1.0753 C 0 0 0 0 0 0 -1.8206 -0.3722 -0.1983 C 0 0 0 0 0 0 -1.4657 -1.3288 0.6810 N 0 0 0 0 0 0 -2.3718 -1.6836 1.5805 C 0 0 0 0 0 0 -3.5979 -1.1945 1.7051 N 0 0 0 0 0 0 -0.9017 0.0220 -1.1527 O 0 0 0 0 0 0 0.4072 -0.3898 -1.0799 C 0 0 0 0 0 0 0.8484 -1.4738 -1.8672 C 0 0 0 0 0 0 2.1933 -1.8897 -1.8089 C 0 0 0 0 0 0 3.1016 -1.2176 -0.9672 C 0 0 0 0 0 0 2.6656 -0.1297 -0.1868 C 0 0 0 0 0 0 1.3222 0.2869 -0.2459 C 0 0 0 0 0 0 3.9701 0.8367 1.0137 Br 0 0 0 0 0 0 -5.0934 2.5434 -1.6797 H 0 0 0 0 0 0 -6.6613 1.7450 0.0829 H 0 0 0 0 0 0 -5.9332 -0.0296 1.6800 H 0 0 0 0 0 0 -2.8076 1.5669 -1.8394 H 0 0 0 0 0 0 -2.0819 -2.4504 2.2838 H 0 0 0 0 0 0 0.1506 -1.9906 -2.5102 H 0 0 0 0 0 0 2.5273 -2.7245 -2.4076 H 0 0 0 0 0 0 4.1335 -1.5330 -0.9173 H 0 0 0 0 0 0 0.9943 1.1210 0.3559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03815386 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -73.3146 > 0.000139516 > 1 $$$$ ZINC00118581 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.1892 -1.5833 -0.7100 C 0 0 0 0 0 0 -5.0765 -0.5383 -0.3950 C 0 0 0 0 0 0 -4.5733 0.6858 0.0841 C 0 0 0 0 0 0 -3.1908 0.8882 0.2581 C 0 0 0 0 0 0 -2.3037 -0.1708 -0.0551 C 0 0 0 0 0 0 -2.8028 -1.4031 -0.5425 C 0 0 0 0 0 0 -0.9326 0.0931 0.1432 C 0 0 0 0 0 0 -0.5090 1.2806 0.5956 N 0 0 0 0 0 0 -1.4300 2.1986 0.8543 C 0 0 0 0 0 0 -2.7412 2.0659 0.7129 N 0 0 0 0 0 0 0.0027 -0.8507 -0.1031 N 0 0 0 0 0 0 1.3439 -0.9322 0.0201 C 0 0 0 0 0 0 1.9133 -2.1278 0.5082 C 0 0 0 0 0 0 3.3112 -2.2534 0.6303 C 0 0 0 0 0 0 4.1507 -1.1858 0.2583 C 0 0 0 0 0 0 3.5915 0.0069 -0.2376 C 0 0 0 0 0 0 2.1939 0.1314 -0.3596 C 0 0 0 0 0 0 4.6211 1.3117 -0.7003 Cl 0 0 0 0 0 0 -4.5747 -2.5230 -1.0839 H 0 0 0 0 0 0 -6.1410 -0.6730 -0.5233 H 0 0 0 0 0 0 -5.2453 1.4948 0.3253 H 0 0 0 0 0 0 -2.1390 -2.2136 -0.7999 H 0 0 0 0 0 0 -1.0751 3.1510 1.2195 H 0 0 0 0 0 0 -0.4298 -1.7468 -0.2371 H 0 0 0 0 0 0 1.2858 -2.9563 0.8033 H 0 0 0 0 0 0 3.7400 -3.1686 1.0111 H 0 0 0 0 0 0 5.2230 -1.2785 0.3513 H 0 0 0 0 0 0 1.7798 1.0518 -0.7443 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 M END > ZINC00118581 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.0823 > 9.09748e-05 > 1 $$$$ ZINC03815055 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.9085 3.2582 0.5444 C 0 0 0 0 0 0 -0.5646 2.8558 0.4144 C 0 0 0 0 0 0 -0.2480 1.5217 0.0799 C 0 0 0 0 0 0 -1.2955 0.5987 -0.1382 C 0 0 0 0 0 0 -2.6389 1.0001 -0.0078 C 0 0 0 0 0 0 -2.9465 2.3302 0.3342 C 0 0 0 0 0 0 -4.2144 -0.4105 -0.3337 I 0 0 0 0 0 0 1.0477 1.1724 -0.0566 N 0 0 0 0 0 0 1.8011 0.1049 0.2882 C 0 0 0 0 0 0 3.1865 0.0756 0.0249 C 0 0 0 0 0 0 3.8833 1.1202 -0.6292 C 0 0 0 0 0 0 5.2695 1.0128 -0.8526 C 0 0 0 0 0 0 5.9646 -0.1335 -0.4285 C 0 0 0 0 0 0 5.2684 -1.1709 0.2167 C 0 0 0 0 0 0 3.8784 -1.0852 0.4502 C 0 0 0 0 0 0 3.2362 -2.0916 1.0651 N 0 0 0 0 0 0 1.9315 -1.9538 1.2539 C 0 0 0 0 0 0 1.1867 -0.9159 0.8999 N 0 0 0 0 0 0 7.2845 -0.2316 -0.6425 N 0 0 0 0 0 0 -2.1433 4.2791 0.8074 H 0 0 0 0 0 0 0.2174 3.5815 0.5844 H 0 0 0 0 0 0 -1.0765 -0.4249 -0.4041 H 0 0 0 0 0 0 -3.9781 2.6351 0.4343 H 0 0 0 0 0 0 1.6294 1.9486 -0.3155 H 0 0 0 0 0 0 3.3719 2.0048 -0.9732 H 0 0 0 0 0 0 5.7906 1.8171 -1.3539 H 0 0 0 0 0 0 5.7767 -2.0608 0.5502 H 0 0 0 0 0 0 1.4233 -2.7690 1.7476 H 0 0 0 0 0 0 7.7998 0.4864 -1.1313 H 0 0 0 0 0 0 7.8110 -1.0526 -0.3801 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03815055 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -80.34 > 8.58477e-05 > 1 $$$$ ZINC03815319 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.8610 -2.7746 -0.2647 C 0 0 0 0 0 0 -0.3713 -2.4389 -0.0861 C 0 0 0 0 0 0 -0.1026 -0.9408 -0.3177 C 0 0 1 0 0 0 -0.9782 -0.0842 0.6192 C 0 0 0 0 0 0 -2.4674 -0.4180 0.4417 C 0 0 1 0 0 0 -2.7407 -1.9144 0.6571 C 0 0 0 0 0 0 -3.6701 0.7660 1.8214 I 0 0 0 0 0 0 1.3128 -0.6970 -0.0652 N 0 0 1 0 0 0 1.9660 0.1573 -1.0523 C 0 0 2 0 0 0 3.5051 0.1862 -0.8953 C 0 0 2 0 0 0 4.1645 -1.2081 -0.8795 C 0 0 0 0 0 0 6.1178 -0.3538 0.3127 C 0 0 1 0 0 0 5.4586 1.0415 0.4307 C 0 0 0 0 0 0 3.9230 0.9820 0.3487 C 0 0 1 0 0 0 3.3453 2.3247 0.2797 N 0 0 2 0 0 0 1.8916 2.2471 0.2270 C 0 0 0 0 0 0 1.4538 1.5216 -0.9630 N 0 0 1 0 0 0 5.9082 -1.1461 1.5039 N 0 0 0 0 0 0 5.6269 -1.0917 -0.8442 N 0 0 1 0 0 0 -2.0304 -3.8323 -0.0607 H 0 0 0 0 0 0 -2.1488 -2.6105 -1.3040 H 0 0 0 0 0 0 -0.0536 -2.7269 0.9174 H 0 0 0 0 0 0 0.2241 -3.0357 -0.7787 H 0 0 0 0 0 0 -0.3440 -0.7046 -1.3559 H 0 0 0 0 0 0 -0.8263 0.9767 0.4211 H 0 0 0 0 0 0 -0.6943 -0.2514 1.6588 H 0 0 0 0 0 0 -2.8064 -0.1085 -0.5478 H 0 0 0 0 0 0 -2.5444 -2.1745 1.6981 H 0 0 0 0 0 0 -3.7947 -2.1300 0.4785 H 0 0 0 0 0 0 1.4811 -0.3591 0.8710 H 0 0 0 0 0 0 1.7328 -0.2375 -2.0429 H 0 0 0 0 0 0 3.8995 0.7020 -1.7730 H 0 0 0 0 0 0 3.8714 -1.7649 -1.7695 H 0 0 0 0 0 0 3.8150 -1.7834 -0.0206 H 0 0 0 0 0 0 7.1944 -0.2129 0.1979 H 0 0 0 0 0 0 5.8372 1.6635 -0.3817 H 0 0 0 0 0 0 5.7680 1.5358 1.3524 H 0 0 0 0 0 0 3.5471 0.4751 1.2386 H 0 0 0 0 0 0 3.7290 2.8455 -0.4951 H 0 0 0 0 0 0 1.4740 3.2550 0.2094 H 0 0 0 0 0 0 1.5096 1.7652 1.1288 H 0 0 0 0 0 0 1.7084 2.0334 -1.7962 H 0 0 0 0 0 0 6.6071 -1.8710 1.5792 H 0 0 0 0 0 0 6.0311 -0.5626 2.3208 H 0 0 0 0 0 0 6.0392 -2.0125 -0.8928 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > ZINC03815319 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_31 > 10_R_9_14_11_32 > 12_S_19_18_13_35 > 14_R_15_10_13_38 > 27.6663 > 0.000104187 > 1 $$$$ ZINC03815146 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.7612 2.8617 0.5722 C 0 0 0 0 0 0 -1.3841 2.5866 0.4583 C 0 0 0 0 0 0 -0.9421 1.3034 0.0704 C 0 0 0 0 0 0 -1.8983 0.3030 -0.2176 C 0 0 0 0 0 0 -3.2746 0.5773 -0.1033 C 0 0 0 0 0 0 -3.7069 1.8566 0.2924 C 0 0 0 0 0 0 -4.6321 -0.8608 -0.5130 Br 0 0 0 0 0 0 0.3830 1.0772 -0.0468 N 0 0 0 0 0 0 1.2199 0.0653 0.2716 C 0 0 0 0 0 0 2.6089 0.1705 0.0508 C 0 0 0 0 0 0 3.2272 1.3030 -0.5316 C 0 0 0 0 0 0 4.6230 1.3250 -0.7143 C 0 0 0 0 0 0 5.4036 0.2247 -0.3224 C 0 0 0 0 0 0 4.7862 -0.9016 0.2516 C 0 0 0 0 0 0 3.3887 -0.9450 0.4431 C 0 0 0 0 0 0 2.8240 -2.0323 0.9902 N 0 0 0 0 0 0 1.5072 -2.0191 1.1448 C 0 0 0 0 0 0 0.6829 -1.0339 0.8167 N 0 0 0 0 0 0 6.7543 0.2686 -0.5089 O 0 0 0 0 0 0 -3.0925 3.8439 0.8761 H 0 0 0 0 0 0 -0.6740 3.3696 0.6820 H 0 0 0 0 0 0 -1.5850 -0.6836 -0.5254 H 0 0 0 0 0 0 -4.7639 2.0619 0.3789 H 0 0 0 0 0 0 0.8999 1.9124 -0.2567 H 0 0 0 0 0 0 2.6507 2.1566 -0.8507 H 0 0 0 0 0 0 5.1010 2.1875 -1.1601 H 0 0 0 0 0 0 5.3568 -1.7622 0.5601 H 0 0 0 0 0 0 1.0605 -2.8987 1.5843 H 0 0 0 0 0 0 7.2188 -0.5056 -0.2315 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03815146 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.991 > 9.66272e-05 > 1 $$$$ ZINC03815314 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.6942 2.4037 -0.1623 C 0 0 0 0 0 0 4.5119 1.2122 -0.6914 C 0 0 0 0 0 0 4.0117 -0.1158 -0.0989 C 0 0 0 0 0 0 2.5086 -0.2939 -0.3605 C 0 0 2 0 0 0 1.7006 0.8785 0.2190 C 0 0 1 0 0 0 2.1856 2.2064 -0.3935 C 0 0 0 0 0 0 0.3056 0.6208 -0.1082 N 0 0 2 0 0 0 -0.6184 0.9878 0.9623 C 0 0 2 0 0 0 -2.0278 0.3796 0.7607 C 0 0 2 0 0 0 -2.0530 -1.1630 0.6260 C 0 0 0 0 0 0 -4.0310 -1.1036 -0.6855 C 0 0 2 0 0 0 -4.1511 0.4315 -0.5848 C 0 0 0 0 0 0 -2.7489 1.0461 -0.4260 C 0 0 1 0 0 0 -2.8095 2.4890 -0.1972 N 0 0 2 0 0 0 -1.4548 3.0218 -0.1011 C 0 0 0 0 0 0 -0.7542 2.4397 1.0419 N 0 0 1 0 0 0 -5.3239 -1.7230 -0.8227 N 0 0 0 0 0 0 1.8873 -1.9950 0.4720 Br 0 0 0 0 0 0 -3.4347 -1.6415 0.5249 N 0 0 2 0 0 0 4.0245 3.3255 -0.6420 H 0 0 0 0 0 0 3.8811 2.5287 0.9051 H 0 0 0 0 0 0 4.4418 1.1763 -1.7795 H 0 0 0 0 0 0 5.5679 1.3508 -0.4565 H 0 0 0 0 0 0 4.5675 -0.9501 -0.5281 H 0 0 0 0 0 0 4.2030 -0.1349 0.9749 H 0 0 0 0 0 0 2.3401 -0.3777 -1.4364 H 0 0 0 0 0 0 1.8450 0.8988 1.3008 H 0 0 0 0 0 0 1.9714 2.2235 -1.4629 H 0 0 0 0 0 0 1.6434 3.0466 0.0397 H 0 0 0 0 0 0 0.2479 -0.3846 -0.2161 H 0 0 0 0 0 0 -0.2219 0.6170 1.9096 H 0 0 0 0 0 0 -2.5935 0.6134 1.6647 H 0 0 0 0 0 0 -1.4862 -1.4867 -0.2485 H 0 0 0 0 0 0 -1.5791 -1.6206 1.4952 H 0 0 0 0 0 0 -3.4282 -1.3782 -1.5547 H 0 0 0 0 0 0 -4.7921 0.7140 0.2511 H 0 0 0 0 0 0 -4.6220 0.8269 -1.4865 H 0 0 0 0 0 0 -2.1809 0.8585 -1.3392 H 0 0 0 0 0 0 -3.3825 2.7305 0.5966 H 0 0 0 0 0 0 -0.9038 2.8239 -1.0233 H 0 0 0 0 0 0 -1.4968 4.1058 0.0134 H 0 0 0 0 0 0 -1.2063 2.7090 1.9032 H 0 0 0 0 0 0 -5.2000 -2.7252 -0.8714 H 0 0 0 0 0 0 -5.9201 -1.5441 -0.0303 H 0 0 0 0 0 0 -3.9293 -1.2985 1.3362 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 19 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 19 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 19 45 1 0 0 0 M END > ZINC03815314 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_18_5_3_26 > 5_R_7_4_6_27 > 8_S_16_7_9_31 > 9_R_8_13_10_32 > 11_R_19_17_12_35 > 13_R_14_9_12_38 > 20.3401 > 0.000136342 > 1 $$$$ ZINC03815398 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.8305 1.2809 1.4123 C 0 0 0 0 0 0 -2.3324 1.2435 1.0667 C 0 0 0 0 0 0 -1.9553 -0.0624 0.3345 C 0 0 1 0 0 0 -2.8271 -0.2430 -0.9227 C 0 0 0 0 0 0 -4.3224 -0.2196 -0.5673 C 0 0 1 0 0 0 -4.7009 1.0787 0.1611 C 0 0 0 0 0 0 -5.0488 -0.3339 -1.6784 F 0 0 0 0 0 0 -0.5573 -0.0207 -0.0790 N 0 0 1 0 0 0 0.3690 -0.3934 0.9849 C 0 0 2 0 0 0 1.8241 0.0396 0.6911 C 0 0 2 0 0 0 1.9980 1.5464 0.3833 C 0 0 0 0 0 0 3.9288 1.1393 -0.9364 C 0 0 2 0 0 0 3.8972 -0.3795 -0.6645 C 0 0 0 0 0 0 2.4441 -0.8228 -0.4205 C 0 0 1 0 0 0 2.3592 -2.2252 -0.0153 N 0 0 1 0 0 0 0.9595 -2.6069 0.1061 C 0 0 0 0 0 0 0.3356 -1.8406 1.1796 N 0 0 1 0 0 0 5.2741 1.6007 -1.1609 N 0 0 0 0 0 0 3.4199 1.8664 0.2124 N 0 0 2 0 0 0 -4.0780 2.2309 1.8870 H 0 0 0 0 0 0 -4.0542 0.5030 2.1435 H 0 0 0 0 0 0 -1.7539 1.3575 1.9831 H 0 0 0 0 0 0 -2.0846 2.1025 0.4407 H 0 0 0 0 0 0 -2.1226 -0.9182 0.9917 H 0 0 0 0 0 0 -2.6171 0.5505 -1.6419 H 0 0 0 0 0 0 -2.5883 -1.1851 -1.4174 H 0 0 0 0 0 0 -4.5704 -1.0828 0.0520 H 0 0 0 0 0 0 -4.5745 1.9265 -0.5138 H 0 0 0 0 0 0 -5.7559 1.0583 0.4367 H 0 0 0 0 0 0 -0.4140 -0.6464 -0.8556 H 0 0 0 0 0 0 0.0582 0.0871 1.9132 H 0 0 0 0 0 0 2.3878 -0.1536 1.6063 H 0 0 0 0 0 0 1.4372 1.8251 -0.5105 H 0 0 0 0 0 0 1.5926 2.1397 1.2033 H 0 0 0 0 0 0 3.3352 1.3783 -1.8221 H 0 0 0 0 0 0 4.5199 -0.6304 0.1957 H 0 0 0 0 0 0 4.3118 -0.9171 -1.5185 H 0 0 0 0 0 0 1.8819 -0.6769 -1.3444 H 0 0 0 0 0 0 2.8157 -2.8065 -0.7084 H 0 0 0 0 0 0 0.4295 -2.4650 -0.8377 H 0 0 0 0 0 0 0.8963 -3.6689 0.3491 H 0 0 0 0 0 0 0.8438 -2.0575 2.0274 H 0 0 0 0 0 0 5.2479 2.6003 -1.3108 H 0 0 0 0 0 0 5.8620 1.4494 -0.3563 H 0 0 0 0 0 0 3.8856 1.5508 1.0520 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > ZINC03815398 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_31 > 10_R_9_14_11_32 > 12_R_19_18_13_35 > 14_R_15_10_13_38 > 20.904 > 0.000102535 > 1 $$$$ ZINC00104782 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -5.6469 -1.3324 -0.6440 C 0 0 0 0 0 0 -4.2320 -1.3410 -0.7594 O 0 0 0 0 0 0 -3.5342 -0.2422 -0.3055 C 0 0 0 0 0 0 -4.1410 0.9168 0.2385 C 0 0 0 0 0 0 -3.3477 1.9962 0.6721 C 0 0 0 0 0 0 -1.9457 1.9329 0.5701 C 0 0 0 0 0 0 -1.3247 0.7843 0.0394 C 0 0 0 0 0 0 -2.1281 -0.2916 -0.4006 C 0 0 0 0 0 0 0.0200 0.7603 -0.0677 N 0 0 0 0 0 0 0.9895 -0.1546 0.1523 C 0 0 0 0 0 0 2.3494 0.1645 -0.0433 C 0 0 0 0 0 0 2.8006 1.4262 -0.5013 C 0 0 0 0 0 0 4.1788 1.6619 -0.6683 C 0 0 0 0 0 0 5.1053 0.6431 -0.3819 C 0 0 0 0 0 0 4.6496 -0.6103 0.0679 C 0 0 0 0 0 0 3.2761 -0.8683 0.2407 C 0 0 0 0 0 0 2.8729 -2.0731 0.6671 N 0 0 0 0 0 0 1.5677 -2.2575 0.8085 C 0 0 0 0 0 0 0.6129 -1.3680 0.5765 N 0 0 0 0 0 0 -5.9615 -1.2430 0.3966 H 0 0 0 0 0 0 -6.0893 -0.5240 -1.2276 H 0 0 0 0 0 0 -6.0444 -2.2717 -1.0285 H 0 0 0 0 0 0 -5.2125 1.0029 0.3328 H 0 0 0 0 0 0 -3.8172 2.8763 1.0859 H 0 0 0 0 0 0 -1.3560 2.7706 0.9123 H 0 0 0 0 0 0 -1.6663 -1.1747 -0.8173 H 0 0 0 0 0 0 0.4139 1.6773 -0.1727 H 0 0 0 0 0 0 2.1055 2.2169 -0.7369 H 0 0 0 0 0 0 4.5273 2.6244 -1.0201 H 0 0 0 0 0 0 6.1635 0.8204 -0.5100 H 0 0 0 0 0 0 5.3518 -1.3997 0.2869 H 0 0 0 0 0 0 1.2493 -3.2311 1.1508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 M END > ZINC00104782 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -78.5126 > 8.97245e-05 > 1 $$$$ ZINC03815197 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.6027 -2.1407 -1.0329 C 0 0 0 0 0 0 1.2496 -1.7570 -0.9538 C 0 0 0 0 0 0 0.8936 -0.4824 -0.4579 C 0 0 0 0 0 0 1.9139 0.4081 -0.0583 C 0 0 0 0 0 0 3.2672 0.0244 -0.1370 C 0 0 0 0 0 0 3.6129 -1.2497 -0.6233 C 0 0 0 0 0 0 4.7132 1.3077 0.4456 Br 0 0 0 0 0 0 -0.3944 -0.0824 -0.3913 N 0 0 0 0 0 0 -1.5585 -0.6557 -0.0093 C 0 0 0 0 0 0 -2.7816 0.0462 -0.0251 C 0 0 0 0 0 0 -2.9404 1.3826 -0.4420 C 0 0 0 0 0 0 -4.1229 2.0236 -0.4430 N 0 0 0 0 0 0 -5.2113 1.3493 -0.0286 C 0 0 0 0 0 0 -5.1563 0.0153 0.4011 C 0 0 0 0 0 0 -3.9233 -0.6571 0.4058 C 0 0 0 0 0 0 -3.8342 -1.9355 0.8103 N 0 0 0 0 0 0 -2.6356 -2.5023 0.7849 C 0 0 0 0 0 0 -1.5038 -1.9313 0.3967 N 0 0 0 0 0 0 -6.4040 1.9886 -0.0285 F 0 0 0 0 0 0 2.8632 -3.1196 -1.4078 H 0 0 0 0 0 0 0.4860 -2.4519 -1.2736 H 0 0 0 0 0 0 1.6764 1.3905 0.3213 H 0 0 0 0 0 0 4.6521 -1.5394 -0.6814 H 0 0 0 0 0 0 -0.4769 0.9146 -0.4964 H 0 0 0 0 0 0 -2.0968 1.9637 -0.7843 H 0 0 0 0 0 0 -6.0552 -0.4864 0.7242 H 0 0 0 0 0 0 -2.5759 -3.5300 1.1102 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03815197 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -115.171 > 0.000227894 > 1 $$$$ ZINC03815196 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.7602 2.4515 -0.0084 C 0 0 0 0 0 0 -3.3733 2.0315 0.1123 N 0 0 0 0 0 0 -2.8939 0.7610 0.0082 C 0 0 0 0 0 0 -3.7633 -0.2099 -0.2358 N 0 0 0 0 0 0 -3.2612 -1.4580 -0.3338 C 0 0 0 0 0 0 -1.8889 -1.7355 -0.1874 C 0 0 0 0 0 0 -1.0788 -0.5989 0.0730 C 0 0 0 0 0 0 -1.5876 0.6524 0.1671 N 0 0 0 0 0 0 0.2951 -0.8673 0.2212 C 0 0 0 0 0 0 0.8100 -2.1065 0.1149 N 0 0 0 0 0 0 -0.0480 -3.0925 -0.1317 C 0 0 0 0 0 0 -1.3666 -2.9753 -0.2864 N 0 0 0 0 0 0 1.1095 0.1766 0.4609 N 0 0 0 0 0 0 2.4157 0.4486 0.2906 C 0 0 0 0 0 0 3.4196 -0.4632 0.6832 C 0 0 0 0 0 0 4.7800 -0.1437 0.5065 C 0 0 0 0 0 0 5.1467 1.0924 -0.0591 C 0 0 0 0 0 0 4.1499 2.0089 -0.4451 C 0 0 0 0 0 0 2.7895 1.6890 -0.2680 C 0 0 0 0 0 0 -5.1521 2.1871 -0.9913 H 0 0 0 0 0 0 -5.3729 1.9575 0.7468 H 0 0 0 0 0 0 -4.8498 3.5297 0.1227 H 0 0 0 0 0 0 -2.6727 2.7277 0.3075 H 0 0 0 0 0 0 -3.9652 -2.2514 -0.5342 H 0 0 0 0 0 0 0.3656 -4.0869 -0.2145 H 0 0 0 0 0 0 0.4960 0.9858 0.4514 H 0 0 0 0 0 0 3.1527 -1.4127 1.1238 H 0 0 0 0 0 0 5.5402 -0.8493 0.8073 H 0 0 0 0 0 0 6.1904 1.3372 -0.1946 H 0 0 0 0 0 0 4.4280 2.9588 -0.8774 H 0 0 0 0 0 0 2.0383 2.4038 -0.5706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815196 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -126.708 > 6.51219e-05 > 1 $$$$ ZINC03815276 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.3358 2.9163 0.4899 C 0 0 0 0 0 0 -1.0111 2.4943 0.2623 C 0 0 0 0 0 0 -0.7201 1.1300 0.0463 C 0 0 0 0 0 0 -1.7808 0.1948 0.0428 C 0 0 0 0 0 0 -3.1052 0.6153 0.2705 C 0 0 0 0 0 0 -3.3835 1.9759 0.4963 C 0 0 0 0 0 0 -4.6111 -0.7306 0.2677 Br 0 0 0 0 0 0 0.5621 0.7747 -0.1799 N 0 0 0 0 0 0 1.3863 -0.2548 0.1054 C 0 0 0 0 0 0 2.7955 -0.1218 -0.0249 C 0 0 0 0 0 0 3.5079 1.0692 -0.3816 C 0 0 0 0 0 0 4.9056 1.0169 -0.5508 C 0 0 0 0 0 0 5.6099 -0.1783 -0.3338 C 0 0 0 0 0 0 4.9170 -1.3336 0.0604 C 0 0 0 0 0 0 3.5189 -1.3254 0.2176 C 0 0 0 0 0 0 2.9156 -2.4634 0.5935 N 0 0 0 0 0 0 1.5995 -2.4364 0.7238 C 0 0 0 0 0 0 0.8090 -1.4006 0.4978 N 0 0 0 0 0 0 2.9286 2.2791 -0.5472 N 0 0 0 0 0 0 -2.5483 3.9617 0.6584 H 0 0 0 0 0 0 -0.2203 3.2302 0.2586 H 0 0 0 0 0 0 -1.5947 -0.8529 -0.1383 H 0 0 0 0 0 0 -4.4014 2.2931 0.6697 H 0 0 0 0 0 0 1.1610 1.5288 -0.5150 H 0 0 0 0 0 0 5.4658 1.8982 -0.8334 H 0 0 0 0 0 0 6.6826 -0.2052 -0.4579 H 0 0 0 0 0 0 5.4503 -2.2547 0.2413 H 0 0 0 0 0 0 1.1215 -3.3540 1.0336 H 0 0 0 0 0 0 2.5360 2.6655 0.3040 H 0 0 0 0 0 0 3.5209 2.9748 -0.9832 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03815276 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -39.0648 > 7.7345e-05 > 1 $$$$ ZINC03815251 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -5.0149 2.2810 0.1644 C 0 0 0 0 0 0 -3.6036 2.1220 0.1876 O 0 0 0 0 0 0 -3.0896 0.8524 0.0633 C 0 0 0 0 0 0 -3.8725 -0.3160 -0.0965 C 0 0 0 0 0 0 -3.2505 -1.5731 -0.2123 C 0 0 0 0 0 0 -1.8500 -1.6986 -0.1749 C 0 0 0 0 0 0 -1.0672 -0.5314 -0.0203 C 0 0 0 0 0 0 -1.6881 0.7333 0.1012 C 0 0 0 0 0 0 0.3290 -0.7183 0.0077 C 0 0 0 0 0 0 0.8674 -1.9404 -0.1029 N 0 0 0 0 0 0 0.0373 -2.9641 -0.2435 C 0 0 0 0 0 0 -1.2868 -2.9087 -0.2862 N 0 0 0 0 0 0 1.1702 0.3314 0.1331 N 0 0 0 0 0 0 2.5066 0.5073 0.1234 C 0 0 0 0 0 0 3.3792 -0.3763 0.7963 C 0 0 0 0 0 0 4.7692 -0.1498 0.7880 C 0 0 0 0 0 0 5.2981 0.9662 0.1122 C 0 0 0 0 0 0 4.4333 1.8557 -0.5535 C 0 0 0 0 0 0 3.0430 1.6286 -0.5449 C 0 0 0 0 0 0 -5.4390 1.9450 -0.7828 H 0 0 0 0 0 0 -5.2595 3.3371 0.2777 H 0 0 0 0 0 0 -5.4908 1.7433 0.9857 H 0 0 0 0 0 0 -4.9500 -0.2748 -0.1313 H 0 0 0 0 0 0 -3.8437 -2.4659 -0.3319 H 0 0 0 0 0 0 -1.1060 1.6314 0.2324 H 0 0 0 0 0 0 0.4856 -3.9426 -0.3327 H 0 0 0 0 0 0 0.6737 1.1979 0.0297 H 0 0 0 0 0 0 2.9872 -1.2348 1.3220 H 0 0 0 0 0 0 5.4273 -0.8351 1.3014 H 0 0 0 0 0 0 6.3647 1.1391 0.1050 H 0 0 0 0 0 0 4.8361 2.7128 -1.0727 H 0 0 0 0 0 0 2.3970 2.3210 -1.0643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815251 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.4938 > 9.66237e-05 > 1 $$$$ ZINC03815264 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -2.9978 -2.0530 1.0270 C 0 0 0 0 0 0 -1.5976 -1.9009 0.9983 C 0 0 0 0 0 0 -1.0188 -0.6836 0.5755 C 0 0 0 0 0 0 -1.8608 0.3837 0.1962 C 0 0 0 0 0 0 -3.2610 0.2318 0.2242 C 0 0 0 0 0 0 -3.8307 -0.9864 0.6383 C 0 0 0 0 0 0 -4.4535 1.7646 -0.3294 Br 0 0 0 0 0 0 0.3164 -0.5076 0.5514 N 0 0 0 0 0 0 1.3918 -1.2168 0.1602 C 0 0 0 0 0 0 2.5925 -0.5137 -0.0569 C 0 0 0 0 0 0 3.6887 -1.3096 -0.4746 C 0 0 0 0 0 0 4.8816 -0.5960 -0.6864 C 0 0 0 0 0 0 4.9704 0.7374 -0.5079 N 0 0 0 0 0 0 3.8752 1.3839 -0.1169 C 0 0 0 0 0 0 2.6914 0.8237 0.1154 N 0 0 0 0 0 0 3.9947 3.0863 0.1059 Cl 0 0 0 0 0 0 3.5757 -2.6415 -0.6517 N 0 0 0 0 0 0 2.3816 -3.1866 -0.4200 C 0 0 0 0 0 0 1.2844 -2.5454 -0.0254 N 0 0 0 0 0 0 -3.4306 -2.9887 1.3490 H 0 0 0 0 0 0 -0.9720 -2.7266 1.3057 H 0 0 0 0 0 0 -1.4463 1.3276 -0.1254 H 0 0 0 0 0 0 -4.9050 -1.0979 0.6584 H 0 0 0 0 0 0 0.6278 0.4595 0.5744 H 0 0 0 0 0 0 5.7781 -1.1061 -1.0061 H 0 0 0 0 0 0 2.2957 -4.2534 -0.5662 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 M END > ZINC03815264 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.5972 > 0.000145994 > 1 $$$$ ZINC03815202 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.8655 -2.1531 0.7611 C 0 0 0 0 0 0 -4.1034 -0.9681 0.2041 C 0 0 0 0 0 0 -4.7977 0.1810 -0.2255 C 0 0 0 0 0 0 -4.0862 1.2781 -0.7469 C 0 0 0 0 0 0 -2.6820 1.2306 -0.8394 C 0 0 0 0 0 0 -1.9781 0.0864 -0.4065 C 0 0 0 0 0 0 -2.6968 -1.0135 0.1079 C 0 0 0 0 0 0 -0.6383 0.0047 -0.4971 N 0 0 0 0 0 0 0.4091 0.7995 -0.2124 C 0 0 0 0 0 0 1.6579 0.1812 -0.0133 C 0 0 0 0 0 0 2.7255 1.0657 0.2953 C 0 0 0 0 0 0 3.9710 0.4382 0.4932 C 0 0 0 0 0 0 4.1342 -0.8992 0.3982 N 0 0 0 0 0 0 3.0512 -1.5992 0.1126 C 0 0 0 0 0 0 1.8272 -1.1594 -0.1046 N 0 0 0 0 0 0 3.2150 -2.9343 0.0233 N 0 0 0 0 0 0 2.5418 2.3988 0.3887 N 0 0 0 0 0 0 1.3072 2.8569 0.1824 C 0 0 0 0 0 0 0.2327 2.1303 -0.1119 N 0 0 0 0 0 0 -5.0897 -2.8637 -0.0347 H 0 0 0 0 0 0 -4.2818 -2.6658 1.5262 H 0 0 0 0 0 0 -5.8055 -1.8357 1.2134 H 0 0 0 0 0 0 -5.8754 0.2261 -0.1596 H 0 0 0 0 0 0 -4.6158 2.1586 -1.0789 H 0 0 0 0 0 0 -2.1502 2.0776 -1.2471 H 0 0 0 0 0 0 -2.1715 -1.8983 0.4368 H 0 0 0 0 0 0 -0.2650 -0.9393 -0.4690 H 0 0 0 0 0 0 4.8482 1.0202 0.7318 H 0 0 0 0 0 0 4.1606 -3.2719 -0.0443 H 0 0 0 0 0 0 2.4812 -3.4555 -0.4255 H 0 0 0 0 0 0 1.1646 3.9247 0.2608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 M END > ZINC03815202 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -136.176 > 8.50844e-05 > 1 $$$$ ZINC03815203 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.9758 -2.0589 -1.0258 C 0 0 0 0 0 0 1.5754 -1.9078 -1.0013 C 0 0 0 0 0 0 0.9941 -0.6928 -0.5753 C 0 0 0 0 0 0 1.8341 0.3734 -0.1886 C 0 0 0 0 0 0 3.2345 0.2226 -0.2125 C 0 0 0 0 0 0 3.8066 -0.9934 -0.6298 C 0 0 0 0 0 0 4.4241 1.7541 0.3513 Br 0 0 0 0 0 0 -0.3415 -0.5171 -0.5557 N 0 0 0 0 0 0 -1.4193 -1.2286 -0.1699 C 0 0 0 0 0 0 -2.6335 -0.5380 0.0283 C 0 0 0 0 0 0 -3.7248 -1.3538 0.4415 C 0 0 0 0 0 0 -4.9616 -0.7133 0.6519 C 0 0 0 0 0 0 -5.0632 0.6781 0.4511 C 0 0 0 0 0 0 -3.9229 1.3941 0.0453 C 0 0 0 0 0 0 -2.7310 0.8026 -0.1616 N 0 0 0 0 0 0 -4.0479 3.0939 -0.1968 Cl 0 0 0 0 0 0 -3.5898 -2.6788 0.6281 N 0 0 0 0 0 0 -2.3867 -3.2060 0.4135 C 0 0 0 0 0 0 -1.2959 -2.5530 0.0267 N 0 0 0 0 0 0 3.4100 -2.9932 -1.3499 H 0 0 0 0 0 0 0.9508 -2.7325 -1.3135 H 0 0 0 0 0 0 1.4174 1.3153 0.1357 H 0 0 0 0 0 0 4.8809 -1.1041 -0.6466 H 0 0 0 0 0 0 -0.6487 0.4495 -0.5902 H 0 0 0 0 0 0 -5.8164 -1.2934 0.9653 H 0 0 0 0 0 0 -5.9977 1.1961 0.6049 H 0 0 0 0 0 0 -2.2863 -4.2703 0.5686 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 M END > ZINC03815203 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -52.1692 > 9.88234e-05 > 1 $$$$ ZINC03815236 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.6515 -2.9005 0.9349 C 0 0 0 0 0 0 1.3275 -2.4375 0.8021 C 0 0 0 0 0 0 1.0695 -1.1554 0.2712 C 0 0 0 0 0 0 2.1546 -0.3484 -0.1398 C 0 0 0 0 0 0 3.4780 -0.8105 -0.0067 C 0 0 0 0 0 0 3.7274 -2.0865 0.5315 C 0 0 0 0 0 0 5.0208 0.3531 -0.5932 Br 0 0 0 0 0 0 -0.2097 -0.7483 0.1419 N 0 0 0 0 0 0 -0.8821 0.4043 0.3442 C 0 0 0 0 0 0 -2.2833 0.4398 0.2093 C 0 0 0 0 0 0 -3.0654 -0.6788 -0.1585 C 0 0 0 0 0 0 -4.4570 -0.5142 -0.2585 C 0 0 0 0 0 0 -5.0694 0.6608 -0.0162 N 0 0 0 0 0 0 -4.3108 1.7240 0.3316 C 0 0 0 0 0 0 -2.9076 1.6862 0.4628 C 0 0 0 0 0 0 -2.1865 2.7673 0.8103 N 0 0 0 0 0 0 -0.8687 2.6169 0.9042 C 0 0 0 0 0 0 -0.1846 1.4970 0.6914 N 0 0 0 0 0 0 -5.4180 -1.8697 -0.7087 Cl 0 0 0 0 0 0 2.8423 -3.8803 1.3477 H 0 0 0 0 0 0 0.5162 -3.0758 1.1215 H 0 0 0 0 0 0 1.9836 0.6319 -0.5592 H 0 0 0 0 0 0 4.7445 -2.4364 0.6316 H 0 0 0 0 0 0 -0.8609 -1.5089 0.0523 H 0 0 0 0 0 0 -2.6410 -1.6440 -0.3781 H 0 0 0 0 0 0 -4.8422 2.6463 0.5136 H 0 0 0 0 0 0 -0.2973 3.4900 1.1830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03815236 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -78.3656 > 0.00015411 > 1 $$$$ ZINC03815238 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.7440 0.1739 -1.4167 C 0 0 0 0 0 0 4.6719 0.1950 -0.3176 C 0 0 2 0 0 0 4.8623 -0.9677 0.6742 C 0 0 0 0 0 0 3.7868 -0.9501 1.7715 C 0 0 0 0 0 0 2.3726 -0.9690 1.1714 C 0 0 0 0 0 0 2.1714 0.1984 0.1840 C 0 0 1 0 0 0 3.2512 0.1636 -0.9138 C 0 0 0 0 0 0 0.8685 0.0983 -0.4629 N 0 0 1 0 0 0 -0.2585 0.5230 0.3519 C 0 0 2 0 0 0 -1.5768 0.0531 -0.3068 C 0 0 1 0 0 0 -1.7626 -1.4818 -0.2796 C 0 0 0 0 0 0 -4.1644 -1.2972 -0.2155 C 0 0 1 0 0 0 -4.0737 0.2439 -0.2295 C 0 0 0 0 0 0 -2.7628 0.6967 0.4317 C 0 0 2 0 0 0 -2.6151 2.1494 0.4048 N 0 0 1 0 0 0 -1.3862 2.5211 1.0868 C 0 0 0 0 0 0 -0.2468 1.9800 0.3574 N 0 0 1 0 0 0 -5.3429 -1.7216 -0.9305 N 0 0 0 0 0 0 -3.0268 -1.8684 -0.9154 N 0 0 2 0 0 0 5.6282 1.0189 -2.0962 H 0 0 0 0 0 0 6.7462 0.2313 -0.9908 H 0 0 0 0 0 0 5.6872 -0.7392 -2.0103 H 0 0 0 0 0 0 4.7843 1.1304 0.2331 H 0 0 0 0 0 0 4.8216 -1.9191 0.1415 H 0 0 0 0 0 0 5.8515 -0.9136 1.1309 H 0 0 0 0 0 0 3.9193 -1.8061 2.4339 H 0 0 0 0 0 0 3.9092 -0.0599 2.3898 H 0 0 0 0 0 0 1.6443 -0.9281 1.9807 H 0 0 0 0 0 0 2.2099 -1.9185 0.6589 H 0 0 0 0 0 0 2.2542 1.1483 0.7138 H 0 0 0 0 0 0 3.1330 -0.7359 -1.5210 H 0 0 0 0 0 0 3.1209 1.0111 -1.5883 H 0 0 0 0 0 0 0.8439 0.6162 -1.3312 H 0 0 0 0 0 0 -0.1933 0.1340 1.3690 H 0 0 0 0 0 0 -1.5895 0.3768 -1.3498 H 0 0 0 0 0 0 -0.9401 -1.9562 -0.8164 H 0 0 0 0 0 0 -1.7272 -1.8541 0.7449 H 0 0 0 0 0 0 -4.2059 -1.6631 0.8128 H 0 0 0 0 0 0 -4.9217 0.6785 0.3011 H 0 0 0 0 0 0 -4.1219 0.6127 -1.2559 H 0 0 0 0 0 0 -2.7666 0.3651 1.4711 H 0 0 0 0 0 0 -2.5627 2.4609 -0.5561 H 0 0 0 0 0 0 -1.3922 2.1740 2.1223 H 0 0 0 0 0 0 -1.3107 3.6095 1.1118 H 0 0 0 0 0 0 0.5954 2.2988 0.8170 H 0 0 0 0 0 0 -5.5869 -2.6739 -0.7034 H 0 0 0 0 0 0 -6.1329 -1.1552 -0.6540 H 0 0 0 0 0 0 -3.0890 -2.8743 -0.9751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 19 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 M END > ZINC03815238 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_23 > 6_S_8_7_5_30 > 9_S_17_8_10_34 > 10_S_9_14_11_35 > 12_S_19_18_13_38 > 14_S_15_10_13_41 > 15.3332 > 0.000102531 > 1 $$$$ ZINC03815259 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.7671 -0.9629 1.6909 C 0 0 0 0 0 0 2.3439 -0.9757 1.1083 C 0 0 0 0 0 0 2.1307 0.1858 0.1141 C 0 0 1 0 0 0 3.2021 0.1455 -0.9942 C 0 0 0 0 0 0 4.6225 0.1760 -0.4017 C 0 0 1 0 0 0 4.8302 -0.9873 0.5810 C 0 0 0 0 0 0 5.5666 0.0808 -1.4469 O 0 0 0 0 0 0 0.8150 0.0803 -0.5090 N 0 0 1 0 0 0 -0.2983 0.5237 0.3148 C 0 0 2 0 0 0 -1.6278 0.0437 -0.3136 C 0 0 1 0 0 0 -1.8156 -1.4901 -0.2546 C 0 0 0 0 0 0 -4.2160 -1.2998 -0.1539 C 0 0 1 0 0 0 -4.1230 0.2405 -0.1989 C 0 0 0 0 0 0 -2.8007 0.7035 0.4317 C 0 0 2 0 0 0 -2.6513 2.1551 0.3739 N 0 0 1 0 0 0 -1.4111 2.5387 1.0281 C 0 0 0 0 0 0 -0.2840 1.9805 0.2922 N 0 0 1 0 0 0 -5.4068 -1.7355 -0.8410 N 0 0 0 0 0 0 -3.0910 -1.8859 -0.8616 N 0 0 2 0 0 0 3.9032 -1.8191 2.3524 H 0 0 0 0 0 0 3.9010 -0.0727 2.3066 H 0 0 0 0 0 0 1.6256 -0.9271 1.9263 H 0 0 0 0 0 0 2.1692 -1.9278 0.6041 H 0 0 0 0 0 0 2.2199 1.1392 0.6363 H 0 0 0 0 0 0 3.0802 -0.7576 -1.5953 H 0 0 0 0 0 0 3.0730 0.9889 -1.6738 H 0 0 0 0 0 0 4.7765 1.1249 0.1149 H 0 0 0 0 0 0 4.7721 -1.9371 0.0464 H 0 0 0 0 0 0 5.8258 -0.9406 1.0236 H 0 0 0 0 0 0 6.4376 0.1534 -1.0864 H 0 0 0 0 0 0 0.7771 0.5719 -1.3928 H 0 0 0 0 0 0 -0.2173 0.1542 1.3380 H 0 0 0 0 0 0 -1.6569 0.3477 -1.3622 H 0 0 0 0 0 0 -1.0033 -1.9760 -0.7967 H 0 0 0 0 0 0 -1.7635 -1.8435 0.7758 H 0 0 0 0 0 0 -4.2410 -1.6461 0.8818 H 0 0 0 0 0 0 -4.9615 0.6869 0.3371 H 0 0 0 0 0 0 -4.1877 0.5896 -1.2312 H 0 0 0 0 0 0 -2.7879 0.3922 1.4772 H 0 0 0 0 0 0 -2.6149 2.4475 -0.5939 H 0 0 0 0 0 0 -1.4012 2.2131 2.0706 H 0 0 0 0 0 0 -1.3339 3.6272 1.0291 H 0 0 0 0 0 0 0.5657 2.3102 0.7288 H 0 0 0 0 0 0 -5.6480 -2.6834 -0.5935 H 0 0 0 0 0 0 -6.1918 -1.1632 -0.5621 H 0 0 0 0 0 0 -3.1559 -2.8926 -0.9036 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 19 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 M END > ZINC03815259 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_32 > 10_S_9_14_11_33 > 12_S_19_18_13_36 > 14_S_15_10_13_39 > 19.3953 > 0.000136778 > 1 $$$$ ZINC03815280 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.6250 1.7900 0.1367 C 0 0 0 0 0 0 5.0891 0.4864 -0.0359 O 0 0 0 0 0 0 3.7198 0.3365 -0.0158 C 0 0 0 0 0 0 2.8026 1.3987 0.1639 C 0 0 0 0 0 0 1.4170 1.1474 0.1695 C 0 0 0 0 0 0 0.9341 -0.1705 -0.0067 C 0 0 0 0 0 0 1.8410 -1.2433 -0.1812 C 0 0 0 0 0 0 3.2213 -0.9672 -0.1846 C 0 0 0 0 0 0 1.4074 -2.5029 -0.3418 N 0 0 0 0 0 0 0.0967 -2.6996 -0.3272 C 0 0 0 0 0 0 -0.8399 -1.7747 -0.1722 N 0 0 0 0 0 0 -0.4361 -0.5073 -0.0146 C 0 0 0 0 0 0 -1.3872 0.4425 0.1234 N 0 0 0 0 0 0 -2.7349 0.4683 0.1182 C 0 0 0 0 0 0 -3.5002 -0.5155 0.7826 C 0 0 0 0 0 0 -4.9069 -0.4463 0.7806 C 0 0 0 0 0 0 -5.5602 0.6113 0.1198 C 0 0 0 0 0 0 -4.8032 1.5997 -0.5376 C 0 0 0 0 0 0 -3.3962 1.5300 -0.5354 C 0 0 0 0 0 0 5.2970 2.4638 -0.6560 H 0 0 0 0 0 0 5.3500 2.2087 1.1057 H 0 0 0 0 0 0 6.7130 1.7394 0.0967 H 0 0 0 0 0 0 3.1388 2.4161 0.3026 H 0 0 0 0 0 0 0.7410 1.9744 0.3189 H 0 0 0 0 0 0 3.9101 -1.7856 -0.3197 H 0 0 0 0 0 0 -0.2432 -3.7167 -0.4552 H 0 0 0 0 0 0 -0.9898 1.3590 0.0297 H 0 0 0 0 0 0 -3.0121 -1.3313 1.2960 H 0 0 0 0 0 0 -5.4820 -1.2074 1.2870 H 0 0 0 0 0 0 -6.6395 0.6631 0.1172 H 0 0 0 0 0 0 -5.3020 2.4117 -1.0459 H 0 0 0 0 0 0 -2.8342 2.2960 -1.0489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815280 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.9961 > 6.14669e-05 > 1 $$$$ ZINC03815242 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.5922 -2.1303 -0.9409 C 0 0 0 0 0 0 1.2074 -1.8722 -0.9365 C 0 0 0 0 0 0 0.7176 -0.6004 -0.5649 C 0 0 0 0 0 0 1.6339 0.4136 -0.2123 C 0 0 0 0 0 0 3.0188 0.1558 -0.2160 C 0 0 0 0 0 0 3.4992 -1.1160 -0.5790 C 0 0 0 0 0 0 4.3180 1.6137 0.2987 Br 0 0 0 0 0 0 -0.6009 -0.3229 -0.5658 N 0 0 0 0 0 0 -1.7326 -0.9344 -0.1634 C 0 0 0 0 0 0 -2.8926 -0.1470 -0.0072 C 0 0 0 0 0 0 -4.0459 -0.8606 0.4267 C 0 0 0 0 0 0 -5.2326 -0.1212 0.5969 C 0 0 0 0 0 0 -5.2263 1.2641 0.3379 C 0 0 0 0 0 0 -4.0324 1.8743 -0.0837 C 0 0 0 0 0 0 -2.8868 1.1877 -0.2529 N 0 0 0 0 0 0 -4.0301 3.2024 -0.3286 F 0 0 0 0 0 0 -4.0129 -2.1831 0.6688 N 0 0 0 0 0 0 -2.8513 -2.8077 0.4895 C 0 0 0 0 0 0 -1.7113 -2.2550 0.0885 N 0 0 0 0 0 0 2.9560 -3.1072 -1.2232 H 0 0 0 0 0 0 0.5237 -2.6589 -1.2222 H 0 0 0 0 0 0 1.2880 1.3967 0.0702 H 0 0 0 0 0 0 4.5620 -1.3088 -0.5805 H 0 0 0 0 0 0 -0.8333 0.6620 -0.6429 H 0 0 0 0 0 0 -6.1316 -0.6214 0.9240 H 0 0 0 0 0 0 -6.1174 1.8606 0.4585 H 0 0 0 0 0 0 -2.8328 -3.8692 0.6890 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 M END > ZINC03815242 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -55.3212 > 7.16712e-05 > 1 $$$$ ZINC03813425 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.9889 2.7328 1.3289 C 0 0 0 0 0 0 1.6848 2.0074 1.6967 C 0 0 0 0 0 0 0.8413 1.6767 0.4504 C 0 0 1 0 0 0 1.6777 0.8602 -0.5625 C 0 0 0 0 0 0 2.9849 1.5846 -0.9202 C 0 0 1 0 0 0 3.8160 1.9126 0.3283 C 0 0 0 0 0 0 4.0615 0.4326 -2.1344 Br 0 0 0 0 0 0 -0.3770 0.9721 0.8711 N 0 0 1 0 0 0 -1.3516 0.6691 -0.1756 C 0 0 1 0 0 0 -2.5558 -0.0680 0.4252 C 0 0 1 0 0 0 -3.6027 -0.2861 -0.6844 C 0 0 1 0 0 0 -4.8163 -1.0462 -0.1353 C 0 0 0 0 0 0 -4.3355 -2.3626 0.4889 C 0 0 0 0 0 0 -3.2530 -2.0977 1.5518 C 0 0 1 0 0 0 -2.6778 -3.3378 1.9914 N 0 0 0 0 0 0 -3.9849 1.0094 -1.2407 N 0 0 2 0 0 0 -2.8458 1.7646 -1.7733 C 0 0 0 0 0 0 -1.8184 1.9270 -0.7386 N 0 0 1 0 0 0 -2.1416 -1.3386 1.0101 N 0 0 2 0 0 0 2.7564 3.7089 0.9009 H 0 0 0 0 0 0 3.5754 2.9223 2.2284 H 0 0 0 0 0 0 1.9247 1.0925 2.2403 H 0 0 0 0 0 0 1.1055 2.6291 2.3809 H 0 0 0 0 0 0 0.5676 2.6219 -0.0218 H 0 0 0 0 0 0 1.9083 -0.1234 -0.1514 H 0 0 0 0 0 0 1.1170 0.6921 -1.4821 H 0 0 0 0 0 0 2.7567 2.5001 -1.4684 H 0 0 0 0 0 0 4.7163 2.4599 0.0460 H 0 0 0 0 0 0 4.1517 0.9881 0.8004 H 0 0 0 0 0 0 -0.1002 0.0790 1.2667 H 0 0 0 0 0 0 -0.9119 0.0448 -0.9553 H 0 0 0 0 0 0 -2.9969 0.5514 1.2089 H 0 0 0 0 0 0 -3.1486 -0.8890 -1.4733 H 0 0 0 0 0 0 -5.5329 -1.2474 -0.9321 H 0 0 0 0 0 0 -5.3320 -0.4497 0.6178 H 0 0 0 0 0 0 -3.9435 -3.0049 -0.3017 H 0 0 0 0 0 0 -5.1827 -2.8906 0.9285 H 0 0 0 0 0 0 -3.6901 -1.5773 2.4072 H 0 0 0 0 0 0 -3.4026 -3.9511 2.3388 H 0 0 0 0 0 0 -2.2729 -3.8089 1.1940 H 0 0 0 0 0 0 -4.4830 1.5551 -0.5456 H 0 0 0 0 0 0 -2.4242 1.2433 -2.6352 H 0 0 0 0 0 0 -3.1739 2.7394 -2.1379 H 0 0 0 0 0 0 -2.1564 2.5171 0.0130 H 0 0 0 0 0 0 -1.5132 -1.1219 1.7753 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > ZINC03813425 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_R_18_8_10_31 > 10_R_19_9_11_32 > 11_R_16_10_12_33 > 14_S_19_15_13_38 > -45.303 > 0.000138013 > 1 $$$$ ZINC03815036 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.5055 2.8582 0.8203 C 0 0 0 0 0 0 -1.1411 2.5153 0.7425 C 0 0 0 0 0 0 -0.7484 1.2628 0.2234 C 0 0 0 0 0 0 -1.7399 0.3637 -0.2316 C 0 0 0 0 0 0 -3.1035 0.7057 -0.1533 C 0 0 0 0 0 0 -3.4871 1.9530 0.3732 C 0 0 0 0 0 0 -4.5116 -0.5881 -0.8027 Br 0 0 0 0 0 0 0.5673 0.9708 0.1439 N 0 0 0 0 0 0 1.3183 -0.1308 0.3718 C 0 0 0 0 0 0 2.7012 -0.1535 0.1295 C 0 0 0 0 0 0 3.4048 0.9445 -0.3982 C 0 0 0 0 0 0 4.7857 0.8195 -0.6004 C 0 0 0 0 0 0 5.3883 -0.4054 -0.2637 C 0 0 0 0 0 0 4.7075 -1.4497 0.2292 N 0 0 0 0 0 0 3.3826 -1.3328 0.4213 C 0 0 0 0 0 0 2.7342 -2.3951 0.9067 N 0 0 0 0 0 0 1.4302 -2.2743 1.0879 C 0 0 0 0 0 0 0.6895 -1.2057 0.8479 N 0 0 0 0 0 0 5.4994 1.8371 -1.0989 N 0 0 0 0 0 0 -2.7998 3.8153 1.2253 H 0 0 0 0 0 0 -0.4040 3.2218 1.0960 H 0 0 0 0 0 0 -1.4641 -0.5974 -0.6399 H 0 0 0 0 0 0 -4.5347 2.2106 0.4315 H 0 0 0 0 0 0 1.1287 1.7996 0.0676 H 0 0 0 0 0 0 2.9016 1.8646 -0.6505 H 0 0 0 0 0 0 6.4492 -0.5589 -0.3965 H 0 0 0 0 0 0 0.9151 -3.1404 1.4766 H 0 0 0 0 0 0 5.0698 2.6906 -1.4284 H 0 0 0 0 0 0 6.4855 1.7382 -1.3044 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03815036 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -149.156 > 8.94553e-05 > 1 $$$$ ZINC03815410 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.1258 2.9678 0.8018 C 0 0 0 0 0 0 1.7418 2.5030 1.2843 C 0 0 0 0 0 0 0.9855 1.7347 0.1834 C 0 0 1 0 0 0 1.8333 0.5461 -0.3218 C 0 0 0 0 0 0 3.2115 1.0207 -0.8080 C 0 0 1 0 0 0 3.9639 1.7853 0.2912 C 0 0 0 0 0 0 4.2905 -0.5565 -1.3627 Br 0 0 0 0 0 0 -0.2718 1.2677 0.7540 N 0 0 2 0 0 0 -1.2754 0.8578 -0.2161 C 0 0 1 0 0 0 -2.3866 0.0654 0.5099 C 0 0 2 0 0 0 -1.9088 -1.3064 1.0081 C 0 0 0 0 0 0 -3.0698 -2.0580 1.6804 C 0 0 0 0 0 0 -4.3403 -2.1071 0.8067 C 0 0 2 0 0 0 -3.5645 -0.1720 -0.4555 C 0 0 2 0 0 0 -4.0358 1.1115 -0.9289 N 0 0 1 0 0 0 -2.9689 1.7830 -1.6589 C 0 0 0 0 0 0 -1.8631 2.0752 -0.7527 N 0 0 2 0 0 0 -4.2214 -3.0864 -0.2464 N 0 0 0 0 0 0 -4.6809 -0.8144 0.2242 N 0 0 2 0 0 0 3.0088 3.7057 0.0072 H 0 0 0 0 0 0 3.6519 3.4707 1.6140 H 0 0 0 0 0 0 1.1620 3.3682 1.6087 H 0 0 0 0 0 0 1.8661 1.8669 2.1627 H 0 0 0 0 0 0 0.7864 2.4216 -0.6402 H 0 0 0 0 0 0 1.9622 -0.1821 0.4807 H 0 0 0 0 0 0 1.3324 0.0215 -1.1346 H 0 0 0 0 0 0 3.0967 1.6520 -1.6900 H 0 0 0 0 0 0 4.9238 2.1392 -0.0871 H 0 0 0 0 0 0 4.1882 1.1112 1.1194 H 0 0 0 0 0 0 -0.6930 1.9677 1.3504 H 0 0 0 0 0 0 -0.8508 0.2510 -1.0168 H 0 0 0 0 0 0 -2.7368 0.6491 1.3640 H 0 0 0 0 0 0 -1.0846 -1.1893 1.7118 H 0 0 0 0 0 0 -1.5243 -1.8913 0.1728 H 0 0 0 0 0 0 -3.3104 -1.5542 2.6178 H 0 0 0 0 0 0 -2.7585 -3.0656 1.9611 H 0 0 0 0 0 0 -5.1805 -2.4203 1.4297 H 0 0 0 0 0 0 -3.2495 -0.7803 -1.3054 H 0 0 0 0 0 0 -4.8288 0.9601 -1.5390 H 0 0 0 0 0 0 -2.6322 1.1798 -2.5049 H 0 0 0 0 0 0 -3.3539 2.7212 -2.0618 H 0 0 0 0 0 0 -1.1657 2.5997 -1.2615 H 0 0 0 0 0 0 -5.0458 -3.0369 -0.8280 H 0 0 0 0 0 0 -3.4358 -2.8756 -0.8406 H 0 0 0 0 0 0 -4.9273 -0.1937 0.9865 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 19 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > ZINC03815410 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_R_17_8_10_31 > 10_S_14_9_11_32 > 13_R_19_18_12_37 > 14_R_19_15_10_38 > -13.8718 > 0.000131515 > 1 $$$$ ZINC03815046 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.5251 -1.6308 -0.9594 C 0 0 0 0 0 0 2.1393 -1.3830 -0.9121 C 0 0 0 0 0 0 1.6459 -0.1730 -0.3748 C 0 0 0 0 0 0 2.5607 0.7917 0.0999 C 0 0 0 0 0 0 3.9472 0.5445 0.0530 C 0 0 0 0 0 0 4.4303 -0.6670 -0.4759 C 0 0 0 0 0 0 5.0539 1.7299 0.6413 Cl 0 0 0 0 0 0 0.3242 0.0968 -0.3375 N 0 0 0 0 0 0 -0.7938 -0.5940 -0.0227 C 0 0 0 0 0 0 -2.0609 0.0256 -0.0388 C 0 0 0 0 0 0 -2.2687 1.3782 -0.4019 C 0 0 0 0 0 0 -3.5681 1.9209 -0.3902 C 0 0 0 0 0 0 -4.6628 1.1200 -0.0200 C 0 0 0 0 0 0 -4.4532 -0.2242 0.3355 C 0 0 0 0 0 0 -3.1593 -0.7897 0.3301 C 0 0 0 0 0 0 -2.9863 -2.0771 0.6706 N 0 0 0 0 0 0 -1.7487 -2.5508 0.6449 C 0 0 0 0 0 0 -0.6522 -1.8816 0.3176 N 0 0 0 0 0 0 -5.8982 1.6407 -0.0097 N 0 0 0 0 0 0 3.8909 -2.5618 -1.3667 H 0 0 0 0 0 0 1.4558 -2.1310 -1.2885 H 0 0 0 0 0 0 2.2127 1.7266 0.5130 H 0 0 0 0 0 0 5.4937 -0.8546 -0.5103 H 0 0 0 0 0 0 0.1304 1.0814 -0.3773 H 0 0 0 0 0 0 -1.4480 2.0111 -0.6992 H 0 0 0 0 0 0 -3.7141 2.9554 -0.6705 H 0 0 0 0 0 0 -5.2750 -0.8602 0.6210 H 0 0 0 0 0 0 -1.6199 -3.5876 0.9189 H 0 0 0 0 0 0 -6.0748 2.5999 -0.2726 H 0 0 0 0 0 0 -6.7099 1.0937 0.2391 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03815046 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -79.12 > 0.000105937 > 1 $$$$ ZINC03815035 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.3442 -1.8680 -1.5208 C 0 0 0 0 0 0 -1.1191 -2.1676 -0.6408 C 0 0 0 0 0 0 -0.5873 -0.8877 0.0374 C 0 0 1 0 0 0 -1.7042 -0.2033 0.8486 C 0 0 0 0 0 0 -2.9182 0.1033 -0.0416 C 0 0 1 0 0 0 -3.4526 -1.1683 -0.7182 C 0 0 0 0 0 0 -4.3611 0.9055 1.0693 Br 0 0 0 0 0 0 0.5040 -1.2288 0.9411 N 0 0 1 0 0 0 1.7869 -1.3629 0.2762 C 0 0 1 0 0 0 2.6478 -0.0880 0.4094 C 0 0 2 0 0 0 2.0944 1.1366 -0.3392 C 0 0 0 0 0 0 3.0680 2.3174 -0.2029 C 0 0 2 0 0 0 4.9705 0.8511 0.0047 C 0 0 0 0 0 0 4.0612 -0.3828 -0.1317 C 0 0 1 0 0 0 4.6177 -1.5306 0.5691 N 0 0 1 0 0 0 3.7726 -2.7197 0.4673 C 0 0 0 0 0 0 2.4598 -2.4103 1.0169 N 0 0 2 0 0 0 2.5980 3.4542 -0.9481 N 0 0 0 0 0 0 4.3851 1.9812 -0.7188 N 0 0 1 0 0 0 -2.7273 -2.7941 -1.9508 H 0 0 0 0 0 0 -2.0466 -1.2385 -2.3602 H 0 0 0 0 0 0 -0.3444 -2.6348 -1.2488 H 0 0 0 0 0 0 -1.3936 -2.9000 0.1203 H 0 0 0 0 0 0 -0.2426 -0.1907 -0.7268 H 0 0 0 0 0 0 -2.0151 -0.8472 1.6733 H 0 0 0 0 0 0 -1.3382 0.7216 1.2964 H 0 0 0 0 0 0 -2.6481 0.8446 -0.7950 H 0 0 0 0 0 0 -3.8408 -1.8508 0.0395 H 0 0 0 0 0 0 -4.2918 -0.9220 -1.3700 H 0 0 0 0 0 0 0.6073 -0.5352 1.6706 H 0 0 0 0 0 0 1.6773 -1.6698 -0.7657 H 0 0 0 0 0 0 2.7358 0.1735 1.4661 H 0 0 0 0 0 0 1.9224 0.8878 -1.3868 H 0 0 0 0 0 0 1.1304 1.4234 0.0814 H 0 0 0 0 0 0 3.1395 2.6080 0.8481 H 0 0 0 0 0 0 5.1034 1.1050 1.0581 H 0 0 0 0 0 0 5.9640 0.6339 -0.3891 H 0 0 0 0 0 0 3.9792 -0.6308 -1.1913 H 0 0 0 0 0 0 5.5541 -1.7319 0.2302 H 0 0 0 0 0 0 4.2094 -3.5419 1.0366 H 0 0 0 0 0 0 3.6823 -3.0555 -0.5678 H 0 0 0 0 0 0 1.8722 -3.2327 1.0295 H 0 0 0 0 0 0 3.2269 4.2294 -0.7846 H 0 0 0 0 0 0 2.5952 3.2925 -1.9425 H 0 0 0 0 0 0 4.3044 1.6930 -1.6877 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > ZINC03815035 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_R_17_8_10_31 > 10_R_9_14_11_32 > 12_R_19_18_11_35 > 14_S_15_13_10_38 > -38.0974 > 0.000159332 > 1 $$$$ ZINC03815034 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.4419 2.8875 -0.8142 C 0 0 0 0 0 0 1.0900 2.5102 -0.6912 C 0 0 0 0 0 0 0.7472 1.2358 -0.1906 C 0 0 0 0 0 0 1.7762 0.3492 0.2004 C 0 0 0 0 0 0 3.1274 0.7255 0.0773 C 0 0 0 0 0 0 3.4611 1.9947 -0.4308 C 0 0 0 0 0 0 4.5900 -0.5505 0.6353 Br 0 0 0 0 0 0 -0.5567 0.9113 -0.0679 N 0 0 0 0 0 0 -1.3010 -0.1917 -0.3038 C 0 0 0 0 0 0 -2.6937 -0.1907 -0.0976 C 0 0 0 0 0 0 -3.4076 0.9262 0.3900 C 0 0 0 0 0 0 -4.8001 0.8411 0.5637 C 0 0 0 0 0 0 -5.4826 -0.3495 0.2533 C 0 0 0 0 0 0 -4.7643 -1.4583 -0.2243 C 0 0 0 0 0 0 -3.3705 -1.3957 -0.4028 C 0 0 0 0 0 0 -2.7110 -2.4696 -0.8565 N 0 0 0 0 0 0 -1.3985 -2.3566 -1.0051 C 0 0 0 0 0 0 -0.6649 -1.2809 -0.7545 N 0 0 0 0 0 0 -5.4743 1.8956 1.0254 N 0 0 0 0 0 0 2.6974 3.8616 -1.2046 H 0 0 0 0 0 0 0.3225 3.2072 -0.9955 H 0 0 0 0 0 0 1.5385 -0.6278 0.5946 H 0 0 0 0 0 0 4.4992 2.2785 -0.5236 H 0 0 0 0 0 0 -1.1449 1.7162 0.0547 H 0 0 0 0 0 0 -2.8961 1.8421 0.6376 H 0 0 0 0 0 0 -6.5525 -0.4242 0.3800 H 0 0 0 0 0 0 -5.2762 -2.3772 -0.4613 H 0 0 0 0 0 0 -0.8737 -3.2275 -1.3694 H 0 0 0 0 0 0 -6.4573 1.8301 1.2499 H 0 0 0 0 0 0 -5.0013 2.7177 1.3717 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03815034 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -117.026 > 7.56279e-05 > 1 $$$$ ZINC03815282 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.4988 -2.9022 0.7734 C 0 0 0 0 0 0 1.1533 -2.5099 0.6300 C 0 0 0 0 0 0 0.8325 -1.2147 0.1697 C 0 0 0 0 0 0 1.8775 -0.3220 -0.1602 C 0 0 0 0 0 0 3.2224 -0.7134 -0.0164 C 0 0 0 0 0 0 3.5339 -2.0035 0.4513 C 0 0 0 0 0 0 4.7071 0.5722 -0.4866 Br 0 0 0 0 0 0 -0.4651 -0.8757 0.0278 N 0 0 0 0 0 0 -1.2104 0.2209 0.2795 C 0 0 0 0 0 0 -2.6073 0.1823 0.1079 C 0 0 0 0 0 0 -3.3111 -0.9556 -0.3471 C 0 0 0 0 0 0 -4.7063 -0.8674 -0.4760 C 0 0 0 0 0 0 -5.3953 0.2520 -0.1821 N 0 0 0 0 0 0 -4.7113 1.3348 0.2490 C 0 0 0 0 0 0 -3.3120 1.3718 0.4172 C 0 0 0 0 0 0 -2.6662 2.4703 0.8483 N 0 0 0 0 0 0 -1.3444 2.3923 0.9700 C 0 0 0 0 0 0 -0.5889 1.3296 0.7104 N 0 0 0 0 0 0 -5.3836 -1.9511 -0.9126 F 0 0 0 0 0 0 2.7375 -3.8927 1.1321 H 0 0 0 0 0 0 0.3739 -3.2129 0.8865 H 0 0 0 0 0 0 1.6587 0.6706 -0.5248 H 0 0 0 0 0 0 4.5673 -2.2990 0.5600 H 0 0 0 0 0 0 -1.0671 -1.6659 -0.1268 H 0 0 0 0 0 0 -2.8285 -1.8807 -0.6123 H 0 0 0 0 0 0 -5.3019 2.2112 0.4704 H 0 0 0 0 0 0 -0.8338 3.2789 1.3162 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03815282 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -81.7977 > 0.000122033 > 1 $$$$ ZINC03815281 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.4770 -2.2196 -0.2815 C 0 0 0 0 0 0 -1.9579 -2.0613 -0.1061 C 0 0 0 0 0 0 -1.5192 -0.6003 -0.3124 C 0 0 1 0 0 0 -2.2873 0.3343 0.6442 C 0 0 0 0 0 0 -3.8063 0.1813 0.4631 C 0 0 1 0 0 0 -4.2477 -1.2783 0.6588 C 0 0 0 0 0 0 -4.6609 1.2260 1.6268 Cl 0 0 0 0 0 0 -0.0852 -0.5237 -0.0607 N 0 0 1 0 0 0 0.6619 0.2445 -1.0517 C 0 0 2 0 0 0 2.1942 0.0979 -0.8937 C 0 0 2 0 0 0 2.6896 -1.3627 -0.8689 C 0 0 0 0 0 0 4.7281 -0.7304 0.3188 C 0 0 1 0 0 0 4.2329 0.7319 0.4282 C 0 0 0 0 0 0 2.7005 0.8480 0.3458 C 0 0 1 0 0 0 2.2804 2.2477 0.2683 N 0 0 2 0 0 0 0.8273 2.3361 0.2159 C 0 0 0 0 0 0 0.3091 1.6590 -0.9704 N 0 0 1 0 0 0 4.4298 -1.4864 1.5147 N 0 0 0 0 0 0 4.1558 -1.4143 -0.8338 N 0 0 1 0 0 0 -3.7665 -3.2537 -0.0923 H 0 0 0 0 0 0 -3.7480 -2.0075 -1.3166 H 0 0 0 0 0 0 -1.6721 -2.4017 0.8906 H 0 0 0 0 0 0 -1.4377 -2.7102 -0.8122 H 0 0 0 0 0 0 -1.7344 -0.3185 -1.3450 H 0 0 0 0 0 0 -2.0092 1.3731 0.4661 H 0 0 0 0 0 0 -2.0229 0.1128 1.6789 H 0 0 0 0 0 0 -4.0891 0.5226 -0.5337 H 0 0 0 0 0 0 -4.0764 -1.5771 1.6940 H 0 0 0 0 0 0 -5.3202 -1.3712 0.4842 H 0 0 0 0 0 0 0.1188 -0.2004 0.8735 H 0 0 0 0 0 0 0.3851 -0.1267 -2.0402 H 0 0 0 0 0 0 2.6451 0.5597 -1.7742 H 0 0 0 0 0 0 2.3342 -1.8878 -1.7555 H 0 0 0 0 0 0 2.2766 -1.8887 -0.0066 H 0 0 0 0 0 0 5.8137 -0.7142 0.2035 H 0 0 0 0 0 0 4.6800 1.3016 -0.3877 H 0 0 0 0 0 0 4.5970 1.1930 1.3471 H 0 0 0 0 0 0 2.2692 0.3929 1.2384 H 0 0 0 0 0 0 2.7205 2.7161 -0.5099 H 0 0 0 0 0 0 0.5274 3.3850 0.1928 H 0 0 0 0 0 0 0.3932 1.9058 1.1202 H 0 0 0 0 0 0 0.6207 2.1336 -1.8062 H 0 0 0 0 0 0 5.0421 -2.2853 1.5953 H 0 0 0 0 0 0 4.6173 -0.9154 2.3281 H 0 0 0 0 0 0 4.4594 -2.3767 -0.8760 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > ZINC03815281 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_31 > 10_R_9_14_11_32 > 12_S_19_18_13_35 > 14_R_15_10_13_38 > 27.4306 > 0.000123032 > 1 $$$$ ZINC03813430 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.3936 -0.9705 -1.2800 C 0 0 0 0 0 0 -2.8893 -1.2438 -1.0563 C 0 0 0 0 0 0 -3.5565 -0.0756 -0.3150 C 0 0 2 0 0 0 -2.8444 0.2206 1.0134 C 0 0 0 0 0 0 -1.3470 0.4879 0.7922 C 0 0 0 0 0 0 -0.6708 -0.6856 0.0503 C 0 0 2 0 0 0 0.7180 -0.3595 -0.2532 N 0 0 1 0 0 0 1.6200 -0.5745 0.8736 C 0 0 2 0 0 0 2.9786 0.1429 0.6987 C 0 0 2 0 0 0 2.8739 1.6628 0.4256 C 0 0 0 0 0 0 4.9380 1.6788 -0.7473 C 0 0 2 0 0 0 5.1871 0.1763 -0.4983 C 0 0 0 0 0 0 3.8363 -0.5497 -0.3730 C 0 0 1 0 0 0 4.0005 -1.9521 0.0065 N 0 0 1 0 0 0 2.6992 -2.6047 0.0139 C 0 0 0 0 0 0 1.8576 -2.0053 1.0442 N 0 0 1 0 0 0 6.1783 2.4009 -0.8619 N 0 0 0 0 0 0 -5.4568 -0.5359 0.0513 Br 0 0 0 0 0 0 4.2129 2.2599 0.3680 N 0 0 2 0 0 0 -1.2815 -0.1225 -1.9577 H 0 0 0 0 0 0 -0.9419 -1.8294 -1.7780 H 0 0 0 0 0 0 -3.3870 -1.4135 -2.0117 H 0 0 0 0 0 0 -3.0083 -2.1612 -0.4782 H 0 0 0 0 0 0 -3.5597 0.8159 -0.9449 H 0 0 0 0 0 0 -3.3092 1.0762 1.5043 H 0 0 0 0 0 0 -2.9641 -0.6266 1.6902 H 0 0 0 0 0 0 -0.8742 0.6631 1.7580 H 0 0 0 0 0 0 -1.2245 1.4086 0.2197 H 0 0 0 0 0 0 -0.7158 -1.5877 0.6642 H 0 0 0 0 0 0 1.0392 -0.9296 -1.0192 H 0 0 0 0 0 0 1.1555 -0.1917 1.7827 H 0 0 0 0 0 0 3.5011 0.0379 1.6519 H 0 0 0 0 0 0 2.3353 1.8516 -0.5046 H 0 0 0 0 0 0 2.3013 2.1418 1.2203 H 0 0 0 0 0 0 4.3751 1.8215 -1.6730 H 0 0 0 0 0 0 5.7824 0.0285 0.4042 H 0 0 0 0 0 0 5.7613 -0.2457 -1.3245 H 0 0 0 0 0 0 3.3256 -0.4912 -1.3356 H 0 0 0 0 0 0 4.6146 -2.4137 -0.6542 H 0 0 0 0 0 0 2.8297 -3.6646 0.2387 H 0 0 0 0 0 0 2.2233 -2.5442 -0.9666 H 0 0 0 0 0 0 2.3313 -2.1454 1.9276 H 0 0 0 0 0 0 5.9673 3.3804 -0.9967 H 0 0 0 0 0 0 6.7268 2.3419 -0.0182 H 0 0 0 0 0 0 4.6701 2.0199 1.2368 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 19 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 19 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 19 45 1 0 0 0 M END > ZINC03813430 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_ANS_2_4_18_24 > 6_ANS_1_5_7_29 > 8_S_16_7_9_31 > 9_R_8_13_10_32 > 11_R_19_17_12_35 > 13_R_14_9_12_38 > 19.0478 > 9.17962e-05 > 1 $$$$ ZINC03813429 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5775 -2.5991 -0.2055 C 0 0 0 0 0 0 -1.0775 -2.3079 -0.0357 C 0 0 0 0 0 0 -0.7529 -0.8303 -0.3249 C 0 0 1 0 0 0 -1.6062 0.0963 0.5680 C 0 0 0 0 0 0 -3.1041 -0.1990 0.3956 C 0 0 1 0 0 0 -3.4272 -1.6738 0.6794 C 0 0 0 0 0 0 -4.1475 0.9486 1.6428 Br 0 0 0 0 0 0 0.6691 -0.6359 -0.0690 N 0 0 1 0 0 0 1.3523 0.2101 -1.0425 C 0 0 2 0 0 0 2.8920 0.1699 -0.8943 C 0 0 2 0 0 0 3.4912 -1.2515 -0.9123 C 0 0 0 0 0 0 5.4852 -0.5075 0.2863 C 0 0 1 0 0 0 4.8873 0.9119 0.4379 C 0 0 0 0 0 0 3.3502 0.9201 0.3637 C 0 0 1 0 0 0 2.8307 2.2876 0.3262 N 0 0 2 0 0 0 1.3749 2.2752 0.2798 C 0 0 0 0 0 0 0.9001 1.5926 -0.9215 N 0 0 1 0 0 0 5.2473 -1.3155 1.4616 N 0 0 0 0 0 0 4.9574 -1.1984 -0.8832 N 0 0 1 0 0 0 -2.7834 -3.6411 0.0413 H 0 0 0 0 0 0 -2.8590 -2.4681 -1.2510 H 0 0 0 0 0 0 -0.7746 -2.5658 0.9804 H 0 0 0 0 0 0 -0.5018 -2.9530 -0.7008 H 0 0 0 0 0 0 -0.9745 -0.6287 -1.3745 H 0 0 0 0 0 0 -1.4203 1.1430 0.3282 H 0 0 0 0 0 0 -1.3315 -0.0362 1.6152 H 0 0 0 0 0 0 -3.4147 0.0649 -0.6164 H 0 0 0 0 0 0 -3.2352 -1.8958 1.7302 H 0 0 0 0 0 0 -4.4883 -1.8638 0.5128 H 0 0 0 0 0 0 0.8452 -0.3166 0.8723 H 0 0 0 0 0 0 1.0981 -0.1531 -2.0400 H 0 0 0 0 0 0 3.3037 0.6871 -1.7632 H 0 0 0 0 0 0 3.1701 -1.7758 -1.8123 H 0 0 0 0 0 0 3.1217 -1.8297 -0.0638 H 0 0 0 0 0 0 6.5664 -0.4106 0.1684 H 0 0 0 0 0 0 5.2883 1.5344 -0.3635 H 0 0 0 0 0 0 5.2224 1.3726 1.3680 H 0 0 0 0 0 0 2.9573 0.4111 1.2450 H 0 0 0 0 0 0 3.2339 2.8088 -0.4384 H 0 0 0 0 0 0 1.0020 3.3006 0.2838 H 0 0 0 0 0 0 0.9761 1.7933 1.1743 H 0 0 0 0 0 0 1.1712 2.1108 -1.7458 H 0 0 0 0 0 0 5.9146 -2.0714 1.5171 H 0 0 0 0 0 0 5.4001 -0.7556 2.2899 H 0 0 0 0 0 0 5.3300 -2.1345 -0.9545 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > ZINC03813429 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_31 > 10_R_9_14_11_32 > 12_S_19_18_13_35 > 14_R_15_10_13_38 > 26.3355 > 0.000118496 > 1 $$$$ ZINC03815072 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.5488 -2.1111 -1.0223 C 0 0 0 0 0 0 1.1892 -1.7493 -0.9525 C 0 0 0 0 0 0 0.8100 -0.4780 -0.4663 C 0 0 0 0 0 0 1.8126 0.4315 -0.0657 C 0 0 0 0 0 0 3.1724 0.0700 -0.1353 C 0 0 0 0 0 0 3.5419 -1.2011 -0.6126 C 0 0 0 0 0 0 4.5942 1.3806 0.4469 Br 0 0 0 0 0 0 -0.4845 -0.1007 -0.4089 N 0 0 0 0 0 0 -1.6431 -0.6826 -0.0277 C 0 0 0 0 0 0 -2.8579 0.0341 -0.0448 C 0 0 0 0 0 0 -2.9704 1.3780 -0.4761 C 0 0 0 0 0 0 -4.2225 2.0221 -0.4605 C 0 0 0 0 0 0 -5.3646 1.3315 -0.0185 C 0 0 0 0 0 0 -5.2499 -0.0046 0.4047 C 0 0 0 0 0 0 -4.0049 -0.6706 0.3967 C 0 0 0 0 0 0 -3.9225 -1.9480 0.8027 N 0 0 0 0 0 0 -2.7270 -2.5194 0.7711 C 0 0 0 0 0 0 -1.5920 -1.9577 0.3791 N 0 0 0 0 0 0 -6.5548 1.9486 -0.0046 N 0 0 0 0 0 0 2.8269 -3.0878 -1.3900 H 0 0 0 0 0 0 0.4373 -2.4570 -1.2720 H 0 0 0 0 0 0 1.5551 1.4112 0.3073 H 0 0 0 0 0 0 4.5859 -1.4738 -0.6635 H 0 0 0 0 0 0 -0.6022 0.8928 -0.4970 H 0 0 0 0 0 0 -2.1122 1.9271 -0.8290 H 0 0 0 0 0 0 -4.2958 3.0487 -0.7932 H 0 0 0 0 0 0 -6.1099 -0.5572 0.7460 H 0 0 0 0 0 0 -2.6713 -3.5472 1.0981 H 0 0 0 0 0 0 -6.6636 2.9042 -0.3133 H 0 0 0 0 0 0 -7.3985 1.4824 0.2967 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03815072 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -78.9306 > 0.000128204 > 1 $$$$ ZINC03815374 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.8411 -2.8399 -0.5956 C 0 0 0 0 0 0 -1.4554 -2.5968 -0.5190 C 0 0 0 0 0 0 -0.9737 -1.3368 -0.1028 C 0 0 0 0 0 0 -1.8986 -0.3279 0.2509 C 0 0 0 0 0 0 -3.2835 -0.5704 0.1738 C 0 0 0 0 0 0 -3.7556 -1.8264 -0.2500 C 0 0 0 0 0 0 -4.5954 0.8797 0.6780 Br 0 0 0 0 0 0 0.3596 -1.1404 -0.0211 N 0 0 0 0 0 0 1.1965 -0.1229 -0.3269 C 0 0 0 0 0 0 2.5766 -0.1856 -0.0556 C 0 0 0 0 0 0 3.1900 -1.2849 0.5790 C 0 0 0 0 0 0 4.5717 -1.2416 0.7990 C 0 0 0 0 0 0 5.2716 -0.1043 0.3811 C 0 0 0 0 0 0 4.6769 0.9401 -0.2156 N 0 0 0 0 0 0 3.3511 0.9114 -0.4307 C 0 0 0 0 0 0 2.7913 1.9738 -1.0204 N 0 0 0 0 0 0 1.4850 1.9359 -1.2205 C 0 0 0 0 0 0 0.6609 0.9509 -0.9069 N 0 0 0 0 0 0 6.6076 -0.0566 0.5902 F 0 0 0 0 0 0 -3.2034 -3.8038 -0.9217 H 0 0 0 0 0 0 -0.7709 -3.3862 -0.7939 H 0 0 0 0 0 0 -1.5550 0.6418 0.5797 H 0 0 0 0 0 0 -4.8190 -2.0073 -0.3078 H 0 0 0 0 0 0 0.8527 -1.9994 0.1414 H 0 0 0 0 0 0 2.6241 -2.1455 0.9013 H 0 0 0 0 0 0 5.0993 -2.0533 1.2810 H 0 0 0 0 0 0 1.0442 2.8012 -1.6933 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03815374 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -142.815 > 0.000148204 > 1 $$$$ ZINC03815124 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.2881 0.6563 -1.5448 C 0 0 0 0 0 0 -4.3446 0.3430 -0.3745 C 0 0 1 0 0 0 -4.6071 -1.0630 0.1978 C 0 0 0 0 0 0 -3.6580 -1.3810 1.3642 C 0 0 0 0 0 0 -2.1876 -1.2267 0.9481 C 0 0 0 0 0 0 -1.9189 0.1848 0.3883 C 0 0 2 0 0 0 -2.8667 0.4880 -0.7861 C 0 0 0 0 0 0 -0.5506 0.2860 -0.1005 N 0 0 1 0 0 0 0.4230 0.5620 0.9476 C 0 0 1 0 0 0 1.8369 0.0644 0.5922 C 0 0 1 0 0 0 1.9189 -1.4271 0.2375 C 0 0 0 0 0 0 3.3807 -1.8141 -0.0404 C 0 0 1 0 0 0 3.9323 0.4441 -0.7587 C 0 0 0 0 0 0 2.4865 0.9095 -0.5150 C 0 0 2 0 0 0 2.4357 2.3138 -0.1344 N 0 0 1 0 0 0 1.0620 2.7588 0.0850 C 0 0 0 0 0 0 0.4784 1.9990 1.1864 N 0 0 1 0 0 0 3.4416 -3.1559 -0.5482 N 0 0 0 0 0 0 3.9625 -0.9857 -1.0807 N 0 0 2 0 0 0 -6.3323 0.5884 -1.2382 H 0 0 0 0 0 0 -5.1231 1.6656 -1.9235 H 0 0 0 0 0 0 -5.1390 -0.0370 -2.3733 H 0 0 0 0 0 0 -4.5456 1.0709 0.4134 H 0 0 0 0 0 0 -4.4830 -1.8113 -0.5866 H 0 0 0 0 0 0 -5.6411 -1.1425 0.5363 H 0 0 0 0 0 0 -3.8382 -2.3949 1.7231 H 0 0 0 0 0 0 -3.8721 -0.7155 2.2016 H 0 0 0 0 0 0 -1.9483 -1.9815 0.1974 H 0 0 0 0 0 0 -1.5507 -1.4338 1.8083 H 0 0 0 0 0 0 -2.0895 0.9307 1.1667 H 0 0 0 0 0 0 -2.6841 1.5002 -1.1507 H 0 0 0 0 0 0 -2.6545 -0.1813 -1.6214 H 0 0 0 0 0 0 -0.2989 -0.5692 -0.5782 H 0 0 0 0 0 0 0.1167 0.0701 1.8720 H 0 0 0 0 0 0 2.4409 0.1956 1.4922 H 0 0 0 0 0 0 1.3052 -1.6375 -0.6391 H 0 0 0 0 0 0 1.5144 -2.0246 1.0552 H 0 0 0 0 0 0 3.9732 -1.7430 0.8748 H 0 0 0 0 0 0 4.5466 0.6401 0.1212 H 0 0 0 0 0 0 4.3716 1.0182 -1.5757 H 0 0 0 0 0 0 1.9179 0.7746 -1.4368 H 0 0 0 0 0 0 2.9601 2.4494 0.7233 H 0 0 0 0 0 0 0.4627 2.6401 -0.8203 H 0 0 0 0 0 0 1.0455 3.8202 0.3366 H 0 0 0 0 0 0 -0.4622 2.3338 1.3407 H 0 0 0 0 0 0 4.4070 -3.3641 -0.7669 H 0 0 0 0 0 0 3.1773 -3.8094 0.1762 H 0 0 0 0 0 0 3.4233 -1.1198 -1.9313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 M END > ZINC03815124 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_7_3_1_23 > 6_R_8_7_5_30 > 9_R_17_8_10_34 > 10_S_9_14_11_35 > 12_S_19_18_11_38 > 14_R_15_13_10_41 > -36.851 > 8.57307e-05 > 1 $$$$ ZINC03815338 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -5.0218 -2.4238 0.8105 C 0 0 0 0 0 0 -4.3663 -1.1888 0.2270 C 0 0 0 0 0 0 -5.1591 -0.1282 -0.2560 C 0 0 0 0 0 0 -4.5460 1.0149 -0.8030 C 0 0 0 0 0 0 -3.1422 1.1018 -0.8675 C 0 0 0 0 0 0 -2.3399 0.0474 -0.3805 C 0 0 0 0 0 0 -2.9601 -1.0995 0.1590 C 0 0 0 0 0 0 -0.9964 0.0920 -0.4420 N 0 0 0 0 0 0 -0.0345 1.0002 -0.1953 C 0 0 0 0 0 0 1.2690 0.5208 0.0401 C 0 0 0 0 0 0 2.2396 1.5208 0.3012 C 0 0 0 0 0 0 3.5366 1.0300 0.5334 C 0 0 0 0 0 0 3.8295 -0.2858 0.5114 N 0 0 0 0 0 0 2.8374 -1.1356 0.2585 C 0 0 0 0 0 0 1.5732 -0.7968 0.0239 N 0 0 0 0 0 0 3.2170 -2.8144 0.2356 Cl 0 0 0 0 0 0 1.9254 2.8317 0.3238 N 0 0 0 0 0 0 0.6531 3.1551 0.0916 C 0 0 0 0 0 0 -0.3417 2.3103 -0.1651 N 0 0 0 0 0 0 -5.1554 -3.1798 0.0365 H 0 0 0 0 0 0 -4.4096 -2.8498 1.6059 H 0 0 0 0 0 0 -5.9994 -2.1859 1.2309 H 0 0 0 0 0 0 -6.2374 -0.1867 -0.2124 H 0 0 0 0 0 0 -5.1513 1.8273 -1.1766 H 0 0 0 0 0 0 -2.6877 1.9825 -1.2967 H 0 0 0 0 0 0 -2.3595 -1.9180 0.5284 H 0 0 0 0 0 0 -0.5397 -0.8119 -0.3741 H 0 0 0 0 0 0 4.3512 1.7075 0.7419 H 0 0 0 0 0 0 0.4052 4.2062 0.1132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC03815338 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.4846 > 7.23286e-05 > 1 $$$$ ZINC03815176 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.0720 2.3363 -0.1726 C 0 0 0 0 0 0 3.8122 1.6947 -0.5234 N 0 0 1 0 0 0 2.9643 1.4870 0.6365 C 0 0 1 0 0 0 1.4955 1.3175 0.2003 C 0 0 0 0 0 0 1.2316 -0.0445 -0.4634 C 0 0 1 0 0 0 1.7494 -1.1756 0.4322 C 0 0 2 0 0 0 3.2411 -0.9663 0.7221 C 0 0 0 0 0 0 1.5109 -2.4594 -0.2186 N 0 0 2 0 0 0 0.1035 -2.6796 -0.5414 C 0 0 0 0 0 0 -0.3587 -1.6176 -1.4281 N 0 0 2 0 0 0 -0.2326 -0.2669 -0.8915 C 0 0 1 0 0 0 -1.1631 -0.0578 0.2151 N 0 0 1 0 0 0 -2.5814 -0.1016 -0.1204 C 0 0 2 0 0 0 -3.0046 1.1708 -0.8844 C 0 0 0 0 0 0 -4.5227 1.2012 -1.1255 C 0 0 0 0 0 0 -5.3039 1.0652 0.1906 C 0 0 0 0 0 0 -4.8838 -0.2014 0.9519 C 0 0 0 0 0 0 -3.3673 -0.2228 1.1982 C 0 0 0 0 0 0 3.4658 0.3272 1.3760 N 0 0 1 0 0 0 5.6791 2.4764 -1.0677 H 0 0 0 0 0 0 4.9044 3.3159 0.2774 H 0 0 0 0 0 0 5.6480 1.7289 0.5261 H 0 0 0 0 0 0 3.3161 2.2609 -1.2001 H 0 0 0 0 0 0 3.0169 2.3773 1.2673 H 0 0 0 0 0 0 1.1869 2.1263 -0.4620 H 0 0 0 0 0 0 0.8684 1.4081 1.0878 H 0 0 0 0 0 0 1.8269 -0.0668 -1.3784 H 0 0 0 0 0 0 1.2091 -1.1484 1.3794 H 0 0 0 0 0 0 3.6162 -1.7694 1.3566 H 0 0 0 0 0 0 3.8078 -1.0173 -0.2096 H 0 0 0 0 0 0 1.8598 -3.2085 0.3712 H 0 0 0 0 0 0 -0.0190 -3.6385 -1.0474 H 0 0 0 0 0 0 -0.5075 -2.7155 0.3622 H 0 0 0 0 0 0 -1.2937 -1.7891 -1.7669 H 0 0 0 0 0 0 -0.4597 0.4403 -1.6892 H 0 0 0 0 0 0 -0.9303 -0.6858 0.9696 H 0 0 0 0 0 0 -2.7963 -0.9824 -0.7264 H 0 0 0 0 0 0 -2.7094 2.0565 -0.3196 H 0 0 0 0 0 0 -2.4964 1.2350 -1.8460 H 0 0 0 0 0 0 -4.8000 0.3911 -1.8011 H 0 0 0 0 0 0 -4.7992 2.1290 -1.6275 H 0 0 0 0 0 0 -6.3754 1.0421 -0.0116 H 0 0 0 0 0 0 -5.1267 1.9432 0.8137 H 0 0 0 0 0 0 -5.1752 -1.0855 0.3833 H 0 0 0 0 0 0 -5.4152 -0.2566 1.9026 H 0 0 0 0 0 0 -3.0985 -1.1440 1.7165 H 0 0 0 0 0 0 -3.1023 0.5983 1.8670 H 0 0 0 0 0 0 4.4610 0.4446 1.5238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 28 1 0 0 0 7 19 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 M END > ZINC03815176 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_19_2_4_24 > 5_S_11_6_4_27 > 6_R_8_7_5_28 > 11_R_10_12_5_35 > 13_ANS_12_14_18_37 > -29.0811 > 0.000112903 > 1 $$$$ ZINC03815111 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.0887 1.8543 0.6206 C 0 0 0 0 0 0 -2.6824 1.7961 0.5568 C 0 0 0 0 0 0 -2.0394 0.6759 -0.0125 C 0 0 0 0 0 0 -2.8242 -0.3794 -0.5313 C 0 0 0 0 0 0 -4.2299 -0.3218 -0.4679 C 0 0 0 0 0 0 -4.8626 0.7948 0.1089 C 0 0 0 0 0 0 -4.9757 -1.3365 -0.9656 F 0 0 0 0 0 0 -0.6913 0.6603 -0.0760 N 0 0 0 0 0 0 0.2724 -0.2656 0.1240 C 0 0 0 0 0 0 1.6383 0.0675 0.0098 C 0 0 0 0 0 0 2.1049 1.3571 -0.3414 C 0 0 0 0 0 0 3.4879 1.6070 -0.4324 C 0 0 0 0 0 0 4.4084 0.5754 -0.1769 C 0 0 0 0 0 0 3.9410 -0.7053 0.1671 C 0 0 0 0 0 0 2.5591 -0.9790 0.2631 C 0 0 0 0 0 0 2.1383 -2.2117 0.5897 N 0 0 0 0 0 0 0.8293 -2.4074 0.6617 C 0 0 0 0 0 0 -0.1179 -1.5050 0.4477 N 0 0 0 0 0 0 5.7243 0.8177 -0.2640 N 0 0 0 0 0 0 -4.5745 2.7111 1.0636 H 0 0 0 0 0 0 -2.1061 2.6168 0.9589 H 0 0 0 0 0 0 -2.3560 -1.2431 -0.9796 H 0 0 0 0 0 0 -5.9410 0.8333 0.1552 H 0 0 0 0 0 0 -0.2958 1.5827 -0.1067 H 0 0 0 0 0 0 1.4198 2.1624 -0.5524 H 0 0 0 0 0 0 3.8323 2.5962 -0.7023 H 0 0 0 0 0 0 4.6251 -1.5139 0.3663 H 0 0 0 0 0 0 0.5005 -3.4024 0.9233 H 0 0 0 0 0 0 6.0825 1.7201 -0.5422 H 0 0 0 0 0 0 6.4136 0.0935 -0.1208 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03815111 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -78.5384 > 9.77673e-05 > 1 $$$$ ZINC03815343 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.8007 2.7995 0.6749 C 0 0 0 0 0 0 -1.4150 2.5975 0.5201 C 0 0 0 0 0 0 -0.9202 1.3517 0.0783 C 0 0 0 0 0 0 -1.8327 0.3147 -0.2218 C 0 0 0 0 0 0 -3.2176 0.5159 -0.0667 C 0 0 0 0 0 0 -3.7025 1.7583 0.3824 C 0 0 0 0 0 0 -4.5123 -0.9738 -0.4949 Br 0 0 0 0 0 0 0.4111 1.1953 -0.0775 N 0 0 0 0 0 0 1.3029 0.2165 0.1911 C 0 0 0 0 0 0 2.6734 0.3890 -0.0773 C 0 0 0 0 0 0 3.2207 1.5549 -0.6656 C 0 0 0 0 0 0 4.6067 1.6374 -0.9015 C 0 0 0 0 0 0 5.4475 0.5649 -0.5528 C 0 0 0 0 0 0 4.9014 -0.5938 0.0315 C 0 0 0 0 0 0 3.5081 -0.6977 0.2712 C 0 0 0 0 0 0 3.0143 -1.8306 0.8082 N 0 0 0 0 0 0 1.7079 -1.8721 1.0089 C 0 0 0 0 0 0 0.8333 -0.9157 0.7300 N 0 0 0 0 0 0 5.6958 -1.6254 0.3700 N 0 0 0 0 0 0 -3.1724 3.7531 1.0201 H 0 0 0 0 0 0 -0.7390 3.4072 0.7546 H 0 0 0 0 0 0 -1.4788 -0.6444 -0.5697 H 0 0 0 0 0 0 -4.7659 1.9075 0.5001 H 0 0 0 0 0 0 0.8807 2.0619 -0.2703 H 0 0 0 0 0 0 2.5941 2.3864 -0.9498 H 0 0 0 0 0 0 5.0315 2.5255 -1.3502 H 0 0 0 0 0 0 6.5111 0.6386 -0.7267 H 0 0 0 0 0 0 1.3120 -2.7790 1.4417 H 0 0 0 0 0 0 5.1011 -2.3751 0.7213 H 0 0 0 0 0 0 6.3457 -1.9477 -0.3293 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03815343 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.3043 > 5.29632e-05 > 1 $$$$ ZINC03815100 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.5308 -2.0771 0.9266 C 0 0 0 0 0 0 -1.1435 -1.8328 0.9311 C 0 0 0 0 0 0 -0.6403 -0.5601 0.5813 C 0 0 0 0 0 0 -1.5449 0.4683 0.2408 C 0 0 0 0 0 0 -2.9323 0.2243 0.2360 C 0 0 0 0 0 0 -3.4264 -1.0482 0.5775 C 0 0 0 0 0 0 -4.2150 1.7031 -0.2597 Br 0 0 0 0 0 0 0.6805 -0.2976 0.5911 N 0 0 0 0 0 0 1.8030 -0.9083 0.1685 C 0 0 0 0 0 0 2.9495 -0.1109 -0.0048 C 0 0 0 0 0 0 4.1016 -0.8035 -0.4627 C 0 0 0 0 0 0 5.2436 0.0033 -0.6334 C 0 0 0 0 0 0 5.2391 1.3305 -0.3828 N 0 0 0 0 0 0 4.0937 1.8422 0.0302 C 0 0 0 0 0 0 2.9500 1.2204 0.2423 N 0 0 0 0 0 0 4.0901 3.1683 0.2726 N 0 0 0 0 0 0 4.0827 -2.1293 -0.7106 N 0 0 0 0 0 0 2.9299 -2.7683 -0.5121 C 0 0 0 0 0 0 1.7896 -2.2295 -0.0876 N 0 0 0 0 0 0 -2.9055 -3.0545 1.1924 H 0 0 0 0 0 0 -0.4685 -2.6304 1.2068 H 0 0 0 0 0 0 -1.1881 1.4521 -0.0255 H 0 0 0 0 0 0 -4.4911 -1.2303 0.5725 H 0 0 0 0 0 0 0.9320 0.6853 0.6577 H 0 0 0 0 0 0 6.1732 -0.4245 -0.9772 H 0 0 0 0 0 0 4.9854 3.6241 0.3328 H 0 0 0 0 0 0 3.3196 3.5379 0.8031 H 0 0 0 0 0 0 2.9199 -3.8292 -0.7152 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 M END > ZINC03815100 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -133.415 > 0.000101002 > 1 $$$$ ZINC03815101 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.4936 -2.0982 0.9659 C 0 0 0 0 0 0 -1.1120 -1.8240 0.9428 C 0 0 0 0 0 0 -0.6415 -0.5491 0.5564 C 0 0 0 0 0 0 -1.5741 0.4515 0.2084 C 0 0 0 0 0 0 -2.9558 0.1778 0.2311 C 0 0 0 0 0 0 -3.4168 -1.0970 0.6085 C 0 0 0 0 0 0 -4.2775 1.6178 -0.2763 Br 0 0 0 0 0 0 0.6740 -0.2551 0.5408 N 0 0 0 0 0 0 1.8082 -0.8552 0.1222 C 0 0 0 0 0 0 2.9638 -0.0622 -0.0009 C 0 0 0 0 0 0 4.1257 -0.7685 -0.4562 C 0 0 0 0 0 0 5.2954 -0.1087 -0.6106 N 0 0 0 0 0 0 5.2945 1.2022 -0.3220 C 0 0 0 0 0 0 4.1383 1.8745 0.1216 C 0 0 0 0 0 0 2.9636 1.2606 0.2878 N 0 0 0 0 0 0 4.1455 3.1725 0.4045 N 0 0 0 0 0 0 4.0827 -2.0759 -0.7374 N 0 0 0 0 0 0 2.9084 -2.6904 -0.5773 C 0 0 0 0 0 0 1.7572 -2.1574 -0.1622 N 0 0 0 0 0 0 -2.8424 -3.0773 1.2590 H 0 0 0 0 0 0 -0.4157 -2.6008 1.2251 H 0 0 0 0 0 0 -1.2437 1.4364 -0.0859 H 0 0 0 0 0 0 -4.4772 -1.3021 0.6243 H 0 0 0 0 0 0 0.8852 0.7301 0.6446 H 0 0 0 0 0 0 6.2358 1.7154 -0.4508 H 0 0 0 0 0 0 4.9779 3.7382 0.3354 H 0 0 0 0 0 0 3.3072 3.6230 0.7391 H 0 0 0 0 0 0 2.8873 -3.7451 -0.8109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 M END > ZINC03815101 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -62.3468 > 0.000248893 > 1 $$$$ ZINC00020362 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.4206 1.8043 -0.8348 C 0 0 0 0 0 0 4.9931 1.5763 -0.6797 N 0 0 0 0 0 0 4.3842 0.4551 -0.2988 C 0 0 0 0 0 0 5.0968 -0.7117 0.0286 C 0 0 0 0 0 0 4.3710 -1.8532 0.4212 C 0 0 0 0 0 0 2.9648 -1.7950 0.4737 C 0 0 0 0 0 0 2.3511 -0.5605 0.1175 C 0 0 0 0 0 0 3.0484 0.5425 -0.2577 N 0 0 0 0 0 0 0.9428 -0.5582 0.1866 C 0 0 0 0 0 0 0.2301 -1.6319 0.5697 N 0 0 0 0 0 0 0.9172 -2.7269 0.8777 C 0 0 0 0 0 0 2.2405 -2.8654 0.8489 N 0 0 0 0 0 0 0.2948 0.5803 -0.1294 N 0 0 0 0 0 0 -0.9270 1.1011 0.0935 C 0 0 0 0 0 0 -1.0325 2.4584 0.4650 C 0 0 0 0 0 0 -2.2960 3.0386 0.6927 C 0 0 0 0 0 0 -3.4637 2.2656 0.5444 C 0 0 0 0 0 0 -3.3668 0.9136 0.1658 C 0 0 0 0 0 0 -2.1037 0.3345 -0.0619 C 0 0 0 0 0 0 -5.0431 -0.1911 -0.0545 Br 0 0 0 0 0 0 6.9400 1.6532 0.1125 H 0 0 0 0 0 0 6.8412 1.1232 -1.5757 H 0 0 0 0 0 0 6.6077 2.8260 -1.1665 H 0 0 0 0 0 0 4.3707 2.3394 -0.8997 H 0 0 0 0 0 0 6.1737 -0.7426 -0.0163 H 0 0 0 0 0 0 4.8778 -2.7692 0.6823 H 0 0 0 0 0 0 0.3437 -3.5901 1.1826 H 0 0 0 0 0 0 1.0270 1.2543 -0.3267 H 0 0 0 0 0 0 -0.1461 3.0648 0.5851 H 0 0 0 0 0 0 -2.3690 4.0767 0.9816 H 0 0 0 0 0 0 -4.4351 2.7052 0.7178 H 0 0 0 0 0 0 -2.0489 -0.7027 -0.3572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC00020362 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.4438 > 8.87759e-05 > 1 $$$$ ZINC03815232 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.4751 -2.7395 0.3058 C 0 0 0 0 0 0 -6.3289 -1.3823 -0.0971 O 0 0 0 0 0 0 -5.0667 -0.8289 -0.0659 C 0 0 0 0 0 0 -4.9059 0.5082 -0.4580 C 0 0 0 0 0 0 -3.6258 1.0883 -0.4331 C 0 0 0 0 0 0 -2.5439 0.2908 -0.0110 C 0 0 0 0 0 0 -2.8046 -1.0410 0.3680 C 0 0 0 0 0 0 -4.0314 -1.5953 0.3414 N 0 0 0 0 0 0 -1.2730 0.9005 0.0033 C 0 0 0 0 0 0 -1.1185 2.1790 -0.3671 N 0 0 0 0 0 0 -2.2015 2.8414 -0.7495 C 0 0 0 0 0 0 -3.4381 2.3670 -0.8016 N 0 0 0 0 0 0 -0.1587 0.2319 0.3794 N 0 0 0 0 0 0 1.1553 0.5306 0.4661 C 0 0 0 0 0 0 1.6026 1.7622 0.9954 C 0 0 0 0 0 0 2.9801 2.0393 1.0948 C 0 0 0 0 0 0 3.9234 1.0836 0.6721 C 0 0 0 0 0 0 3.4863 -0.1487 0.1523 C 0 0 0 0 0 0 2.1086 -0.4256 0.0533 C 0 0 0 0 0 0 4.8360 -1.5249 -0.4490 Br 0 0 0 0 0 0 -7.5223 -3.0300 0.2276 H 0 0 0 0 0 0 -5.8961 -3.4084 -0.3326 H 0 0 0 0 0 0 -6.1673 -2.8818 1.3428 H 0 0 0 0 0 0 -5.7596 1.0868 -0.7762 H 0 0 0 0 0 0 -2.0094 -1.6910 0.7018 H 0 0 0 0 0 0 -2.0625 3.8702 -1.0461 H 0 0 0 0 0 0 -0.3211 -0.7576 0.4566 H 0 0 0 0 0 0 0.8907 2.5056 1.3257 H 0 0 0 0 0 0 3.3105 2.9864 1.4952 H 0 0 0 0 0 0 4.9810 1.2915 0.7455 H 0 0 0 0 0 0 1.8003 -1.3777 -0.3519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815232 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -113.076 > 0.000151318 > 1 $$$$ ZINC03815097 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.0126 -0.2933 -1.4174 C 0 0 0 0 0 0 4.9538 -0.1495 -0.3146 C 0 0 2 0 0 0 5.0259 -1.3165 0.6880 C 0 0 0 0 0 0 3.9631 -1.1765 1.7889 C 0 0 0 0 0 0 2.5522 -1.0527 1.1937 C 0 0 0 0 0 0 2.4701 0.1206 0.1964 C 0 0 1 0 0 0 3.5348 -0.0374 -0.9052 C 0 0 0 0 0 0 1.1602 0.1506 -0.4426 N 0 0 1 0 0 0 0.0979 0.7189 0.3706 C 0 0 2 0 0 0 -1.2715 0.3466 -0.2443 C 0 0 1 0 0 0 -1.6057 -1.1582 -0.1209 C 0 0 0 0 0 0 -3.9761 -0.7452 -0.0401 C 0 0 1 0 0 0 -3.7418 0.7784 -0.1408 C 0 0 0 0 0 0 -2.3780 1.1430 0.4672 C 0 0 2 0 0 0 -2.0886 2.5692 0.3435 N 0 0 2 0 0 0 -0.8205 2.8651 0.9942 C 0 0 0 0 0 0 0.2548 2.1648 0.3025 N 0 0 1 0 0 0 -5.2183 -1.0808 -0.7104 N 0 0 1 0 0 0 -5.6029 -2.4659 -0.4648 C 0 0 0 0 0 0 -2.9085 -1.4585 -0.7221 N 0 0 1 0 0 0 5.9827 0.5527 -2.1048 H 0 0 0 0 0 0 7.0173 -0.3373 -0.9957 H 0 0 0 0 0 0 5.8575 -1.2010 -2.0017 H 0 0 0 0 0 0 5.1661 0.7740 0.2265 H 0 0 0 0 0 0 4.8832 -2.2633 0.1646 H 0 0 0 0 0 0 6.0174 -1.3623 1.1405 H 0 0 0 0 0 0 4.0079 -2.0359 2.4586 H 0 0 0 0 0 0 4.1806 -0.2986 2.3984 H 0 0 0 0 0 0 1.8345 -0.9295 2.0041 H 0 0 0 0 0 0 2.2890 -1.9845 0.6901 H 0 0 0 0 0 0 2.6538 1.0615 0.7168 H 0 0 0 0 0 0 3.3200 -0.9252 -1.5030 H 0 0 0 0 0 0 3.4904 0.8128 -1.5875 H 0 0 0 0 0 0 1.1845 0.6645 -1.3135 H 0 0 0 0 0 0 0.1466 0.3742 1.4044 H 0 0 0 0 0 0 -1.2677 0.6185 -1.3021 H 0 0 0 0 0 0 -1.5963 -1.4704 0.9240 H 0 0 0 0 0 0 -0.8408 -1.7460 -0.6298 H 0 0 0 0 0 0 -4.0203 -1.0455 1.0095 H 0 0 0 0 0 0 -4.5360 1.3132 0.3809 H 0 0 0 0 0 0 -3.7806 1.1002 -1.1835 H 0 0 0 0 0 0 -2.3896 0.8759 1.5251 H 0 0 0 0 0 0 -2.8340 3.1238 0.7429 H 0 0 0 0 0 0 -0.8464 2.5939 2.0519 H 0 0 0 0 0 0 -0.6353 3.9391 0.9380 H 0 0 0 0 0 0 1.1339 2.4293 0.7236 H 0 0 0 0 0 0 -5.9552 -0.4729 -0.3782 H 0 0 0 0 0 0 -6.5494 -2.6851 -0.9596 H 0 0 0 0 0 0 -4.8582 -3.1617 -0.8546 H 0 0 0 0 0 0 -5.7245 -2.6585 0.6018 H 0 0 0 0 0 0 -2.9067 -1.1687 -1.6906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 20 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 M END > ZINC03815097 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_24 > 6_S_8_7_5_31 > 9_S_17_8_10_35 > 10_S_9_14_11_36 > 12_S_20_18_13_39 > 14_S_15_10_13_42 > 18.7084 > 0.000104316 > 1 $$$$ ZINC03815163 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.9611 -2.0126 -1.1019 C 0 0 0 0 0 0 1.5805 -1.7521 -1.0001 C 0 0 0 0 0 0 1.1196 -0.5163 -0.4927 C 0 0 0 0 0 0 2.0620 0.4607 -0.1043 C 0 0 0 0 0 0 3.4428 0.2002 -0.2056 C 0 0 0 0 0 0 3.8937 -1.0361 -0.7034 C 0 0 0 0 0 0 4.7773 1.6058 0.3609 Br 0 0 0 0 0 0 -0.1978 -0.2337 -0.4043 N 0 0 0 0 0 0 -1.3007 -0.9083 -0.0064 C 0 0 0 0 0 0 -2.5780 -0.3131 0.0098 C 0 0 0 0 0 0 -2.8582 1.0094 -0.3887 C 0 0 0 0 0 0 -4.0922 1.5484 -0.3586 N 0 0 0 0 0 0 -5.1099 0.7785 0.0711 C 0 0 0 0 0 0 -4.9360 -0.5505 0.4847 C 0 0 0 0 0 0 -3.6466 -1.1151 0.4559 C 0 0 0 0 0 0 -3.4425 -2.3854 0.8439 N 0 0 0 0 0 0 -2.2006 -2.8462 0.7878 C 0 0 0 0 0 0 -1.1286 -2.1788 0.3840 N 0 0 0 0 0 0 -6.3293 1.3430 0.0898 N 0 0 0 0 0 0 -6.6175 2.6706 -0.2704 N 0 0 0 0 0 0 3.3021 -2.9629 -1.4855 H 0 0 0 0 0 0 0.8769 -2.5111 -1.3117 H 0 0 0 0 0 0 1.7430 1.4164 0.2836 H 0 0 0 0 0 0 4.9535 -1.2312 -0.7788 H 0 0 0 0 0 0 -0.3736 0.7520 -0.5007 H 0 0 0 0 0 0 -2.0744 1.6634 -0.7414 H 0 0 0 0 0 0 -5.7672 -1.1492 0.8246 H 0 0 0 0 0 0 -2.0472 -3.8683 1.1002 H 0 0 0 0 0 0 -7.0931 0.7833 0.4430 H 0 0 0 0 0 0 -5.7616 3.2097 -0.1327 H 0 0 0 0 0 0 -6.8222 2.7015 -1.2675 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03815163 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -113.729 > 0.000101649 > 1 $$$$ ZINC03815162 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.2908 -0.8737 0.9024 C 0 0 0 0 0 0 6.4202 0.1583 0.3605 N 0 0 0 0 0 0 5.0827 0.0949 0.2125 C 0 0 0 0 0 0 4.3532 -1.0510 0.5898 C 0 0 0 0 0 0 2.9557 -1.0911 0.4237 C 0 0 0 0 0 0 2.2755 0.0208 -0.1265 C 0 0 0 0 0 0 2.9967 1.1796 -0.5033 C 0 0 0 0 0 0 4.3967 1.1970 -0.3288 C 0 0 0 0 0 0 2.3717 2.2500 -1.0199 N 0 0 0 0 0 0 1.0553 2.1768 -1.1584 C 0 0 0 0 0 0 0.2834 1.1465 -0.8421 N 0 0 0 0 0 0 0.8803 0.0635 -0.3280 C 0 0 0 0 0 0 0.0975 -0.9947 -0.0222 N 0 0 0 0 0 0 -1.2166 -1.2818 -0.1290 C 0 0 0 0 0 0 -1.6019 -2.5743 -0.5451 C 0 0 0 0 0 0 -2.9657 -2.9127 -0.6487 C 0 0 0 0 0 0 -3.9544 -1.9620 -0.3302 C 0 0 0 0 0 0 -3.5785 -0.6739 0.0938 C 0 0 0 0 0 0 -2.2155 -0.3365 0.1977 C 0 0 0 0 0 0 -4.9977 0.6856 0.5591 Br 0 0 0 0 0 0 8.3277 -0.5359 0.8985 H 0 0 0 0 0 0 7.0159 -1.1110 1.9310 H 0 0 0 0 0 0 7.2293 -1.7847 0.3054 H 0 0 0 0 0 0 6.8816 1.0107 0.0738 H 0 0 0 0 0 0 4.8559 -1.9092 1.0130 H 0 0 0 0 0 0 2.4246 -1.9774 0.7314 H 0 0 0 0 0 0 4.9222 2.0897 -0.6251 H 0 0 0 0 0 0 0.5615 3.0432 -1.5731 H 0 0 0 0 0 0 0.6587 -1.8079 0.1578 H 0 0 0 0 0 0 -0.8582 -3.3160 -0.7986 H 0 0 0 0 0 0 -3.2537 -3.9014 -0.9744 H 0 0 0 0 0 0 -5.0015 -2.2158 -0.4086 H 0 0 0 0 0 0 -1.9453 0.6558 0.5274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC03815162 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -80.6129 > 8.89738e-05 > 1 $$$$ ZINC03815029 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.7491 -1.4413 -1.0492 C 0 0 0 0 0 0 -5.3114 -1.4832 -0.8222 N 0 0 0 0 0 0 -4.5408 -0.4758 -0.3729 C 0 0 0 0 0 0 -3.1624 -0.6731 -0.2059 C 0 0 0 0 0 0 -2.3744 0.3927 0.2672 C 0 0 0 0 0 0 -2.9717 1.6201 0.5429 C 0 0 0 0 0 0 -4.2917 1.8130 0.3872 N 0 0 0 0 0 0 -5.0513 0.7984 -0.0544 C 0 0 0 0 0 0 -2.2438 2.6532 0.9756 N 0 0 0 0 0 0 -0.9445 2.4567 1.1202 C 0 0 0 0 0 0 -0.2792 1.3373 0.8906 N 0 0 0 0 0 0 -0.9883 0.2906 0.4678 C 0 0 0 0 0 0 -0.3142 -0.8620 0.2518 N 0 0 0 0 0 0 0.9843 -1.2294 0.2899 C 0 0 0 0 0 0 1.3244 -2.4854 0.8370 C 0 0 0 0 0 0 2.6684 -2.9065 0.8729 C 0 0 0 0 0 0 3.6819 -2.0769 0.3557 C 0 0 0 0 0 0 3.3503 -0.8269 -0.1990 C 0 0 0 0 0 0 2.0069 -0.4067 -0.2354 C 0 0 0 0 0 0 4.8033 0.3583 -0.9488 Br 0 0 0 0 0 0 -7.1037 -2.4061 -1.4146 H 0 0 0 0 0 0 -7.0058 -0.6863 -1.7941 H 0 0 0 0 0 0 -7.2848 -1.2156 -0.1258 H 0 0 0 0 0 0 -4.8640 -2.3603 -1.0544 H 0 0 0 0 0 0 -2.7216 -1.6278 -0.4455 H 0 0 0 0 0 0 -6.1023 1.0221 -0.1582 H 0 0 0 0 0 0 -0.3648 3.2998 1.4660 H 0 0 0 0 0 0 -0.9267 -1.6570 0.2291 H 0 0 0 0 0 0 0.5626 -3.1345 1.2441 H 0 0 0 0 0 0 2.9230 -3.8657 1.2996 H 0 0 0 0 0 0 4.7141 -2.3945 0.3817 H 0 0 0 0 0 0 1.7710 0.5553 -0.6661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815029 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -141.171 > 7.68057e-05 > 1 $$$$ ZINC03815037 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.3217 -3.6105 -0.6839 C 0 0 0 0 0 0 5.3853 -2.1558 -0.6413 N 0 0 2 0 0 0 4.2098 -1.5511 -0.0512 C 0 0 1 0 0 0 4.5068 -0.0595 0.2176 C 0 0 0 0 0 0 3.2452 0.6466 0.7344 C 0 0 2 0 0 0 2.1133 0.4733 -0.2942 C 0 0 1 0 0 0 1.9009 -1.0438 -0.5106 C 0 0 0 0 0 0 0.8497 1.2044 0.2192 C 0 0 1 0 0 0 1.2048 2.5816 0.5228 N 0 0 1 0 0 0 2.2611 2.6657 1.5186 C 0 0 0 0 0 0 3.4708 2.0710 0.9707 N 0 0 1 0 0 0 -0.1607 1.2690 -0.8284 N 0 0 2 0 0 0 -1.4790 1.6649 -0.3453 C 0 0 1 0 0 0 -2.2842 2.1793 -1.5532 C 0 0 0 0 0 0 -3.7189 2.5595 -1.1523 C 0 0 0 0 0 0 -4.4409 1.3810 -0.4807 C 0 0 0 0 0 0 -3.6378 0.8640 0.7227 C 0 0 2 0 0 0 -2.2055 0.4780 0.3247 C 0 0 0 0 0 0 -4.5545 -0.7293 1.4852 Br 0 0 0 0 0 0 3.1215 -1.6853 -1.0083 N 0 0 2 0 0 0 4.5197 -3.9597 -1.3349 H 0 0 0 0 0 0 6.2603 -4.0107 -1.0690 H 0 0 0 0 0 0 5.1667 -4.0244 0.3135 H 0 0 0 0 0 0 5.5406 -1.7608 -1.5603 H 0 0 0 0 0 0 3.9594 -2.0513 0.8873 H 0 0 0 0 0 0 4.8546 0.4291 -0.6945 H 0 0 0 0 0 0 5.3136 0.0293 0.9463 H 0 0 0 0 0 0 2.9515 0.1801 1.6763 H 0 0 0 0 0 0 2.4237 0.9205 -1.2415 H 0 0 0 0 0 0 1.1065 -1.2056 -1.2391 H 0 0 0 0 0 0 1.5815 -1.5201 0.4176 H 0 0 0 0 0 0 0.4741 0.7069 1.1143 H 0 0 0 0 0 0 1.5416 3.0117 -0.3272 H 0 0 0 0 0 0 2.4488 3.7165 1.7457 H 0 0 0 0 0 0 1.9609 2.1808 2.4499 H 0 0 0 0 0 0 4.2464 2.2004 1.6087 H 0 0 0 0 0 0 -0.2224 0.3877 -1.3183 H 0 0 0 0 0 0 -1.3784 2.4835 0.3702 H 0 0 0 0 0 0 -1.7851 3.0466 -1.9884 H 0 0 0 0 0 0 -2.3195 1.4196 -2.3354 H 0 0 0 0 0 0 -3.6929 3.4111 -0.4711 H 0 0 0 0 0 0 -4.2760 2.8854 -2.0313 H 0 0 0 0 0 0 -5.4394 1.6839 -0.1627 H 0 0 0 0 0 0 -4.5786 0.5763 -1.2045 H 0 0 0 0 0 0 -3.6101 1.6234 1.5060 H 0 0 0 0 0 0 -2.2408 -0.3726 -0.3573 H 0 0 0 0 0 0 -1.6704 0.1433 1.2132 H 0 0 0 0 0 0 2.9371 -2.6664 -1.1644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 29 1 0 0 0 7 20 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 20 48 1 0 0 0 M END > ZINC03815037 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_20_2_4_25 > 5_R_11_6_4_28 > 6_R_8_5_7_29 > 8_R_9_12_6_32 > 13_S_12_18_14_38 > 17_R_19_18_16_45 > 18.446 > 0.00014346 > 1 $$$$ ZINC03815038 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.8719 2.8631 0.7996 C 0 0 0 0 0 0 -1.5113 2.5066 0.7176 C 0 0 0 0 0 0 -1.1330 1.2452 0.2096 C 0 0 0 0 0 0 -2.1352 0.3509 -0.2307 C 0 0 0 0 0 0 -3.4952 0.7064 -0.1485 C 0 0 0 0 0 0 -3.8644 1.9625 0.3674 C 0 0 0 0 0 0 -4.9190 -0.5808 -0.7766 Br 0 0 0 0 0 0 0.1793 0.9418 0.1276 N 0 0 0 0 0 0 0.9315 -0.1554 0.3647 C 0 0 0 0 0 0 2.3321 -0.1251 0.2182 C 0 0 0 0 0 0 3.0443 1.0201 -0.2080 C 0 0 0 0 0 0 4.4417 0.9602 -0.3321 C 0 0 0 0 0 0 5.1333 -0.2192 -0.0127 C 0 0 0 0 0 0 4.4244 -1.3590 0.3932 C 0 0 0 0 0 0 3.0195 -1.3296 0.5128 C 0 0 0 0 0 0 2.3571 -2.4270 0.9064 N 0 0 0 0 0 0 1.0377 -2.3399 1.0044 C 0 0 0 0 0 0 0.2977 -1.2681 0.7562 N 0 0 0 0 0 0 6.4949 -0.2293 -0.0838 O 0 0 0 0 0 0 5.1364 2.0325 -0.7954 O 0 0 0 0 0 0 -3.1547 3.8274 1.1955 H 0 0 0 0 0 0 -0.7650 3.2098 1.0584 H 0 0 0 0 0 0 -1.8707 -0.6161 -0.6323 H 0 0 0 0 0 0 -4.9091 2.2304 0.4286 H 0 0 0 0 0 0 0.7568 1.7593 0.0385 H 0 0 0 0 0 0 2.5391 1.9376 -0.4644 H 0 0 0 0 0 0 4.9504 -2.2700 0.6295 H 0 0 0 0 0 0 0.5132 -3.2296 1.3203 H 0 0 0 0 0 0 6.8487 0.6198 0.1393 H 0 0 0 0 0 0 5.8554 1.7561 -1.3462 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03815038 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -114.335 > 7.67348e-05 > 1 $$$$ ZINC03815411 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.6467 2.9769 0.8695 C 0 0 0 0 0 0 2.8443 1.8647 0.4949 O 0 0 0 0 0 0 3.4509 0.6411 0.2684 C 0 0 0 0 0 0 4.8583 0.4794 0.3288 C 0 0 0 0 0 0 5.4515 -0.7698 0.0855 C 0 0 0 0 0 0 4.6457 -1.8750 -0.2249 C 0 0 0 0 0 0 3.2469 -1.7552 -0.2950 C 0 0 0 0 0 0 2.6438 -0.4942 -0.0442 C 0 0 0 0 0 0 1.2286 -0.4847 -0.1342 C 0 0 0 0 0 0 0.5315 -1.5869 -0.4487 N 0 0 0 0 0 0 1.2118 -2.7010 -0.6633 C 0 0 0 0 0 0 2.5259 -2.8438 -0.6008 N 0 0 0 0 0 0 0.5126 0.6382 0.0825 N 0 0 0 0 0 0 -0.7416 1.0655 -0.1666 C 0 0 0 0 0 0 -0.9256 2.3687 -0.6756 C 0 0 0 0 0 0 -2.2217 2.8576 -0.9325 C 0 0 0 0 0 0 -3.3444 2.0475 -0.6749 C 0 0 0 0 0 0 -3.1698 0.7503 -0.1578 C 0 0 0 0 0 0 -1.8741 0.2627 0.0990 C 0 0 0 0 0 0 -4.7820 -0.4060 0.2206 Br 0 0 0 0 0 0 4.1906 2.7841 1.7953 H 0 0 0 0 0 0 4.3519 3.2438 0.0812 H 0 0 0 0 0 0 3.0046 3.8408 1.0407 H 0 0 0 0 0 0 5.5180 1.3031 0.5592 H 0 0 0 0 0 0 6.5253 -0.8793 0.1346 H 0 0 0 0 0 0 5.0909 -2.8397 -0.4167 H 0 0 0 0 0 0 0.6373 -3.5808 -0.9129 H 0 0 0 0 0 0 1.1754 1.3889 0.2512 H 0 0 0 0 0 0 -0.0739 3.0016 -0.8805 H 0 0 0 0 0 0 -2.3544 3.8538 -1.3278 H 0 0 0 0 0 0 -4.3405 2.4167 -0.8700 H 0 0 0 0 0 0 -1.7588 -0.7329 0.5010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815411 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -68.9284 > 6.47087e-05 > 1 $$$$ ZINC03815159 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.2831 2.8529 0.7486 C 0 0 0 0 0 0 -1.9132 2.5311 0.6767 C 0 0 0 0 0 0 -1.5007 1.2681 0.2002 C 0 0 0 0 0 0 -2.4779 0.3365 -0.2185 C 0 0 0 0 0 0 -3.8470 0.6574 -0.1462 C 0 0 0 0 0 0 -4.2504 1.9156 0.3379 C 0 0 0 0 0 0 -5.2347 -0.6828 -0.7434 Br 0 0 0 0 0 0 -0.1809 0.9970 0.1262 N 0 0 0 0 0 0 0.5969 -0.0747 0.3954 C 0 0 0 0 0 0 1.9939 -0.0271 0.2206 C 0 0 0 0 0 0 2.6772 1.1080 -0.2679 C 0 0 0 0 0 0 4.0755 1.0724 -0.4074 C 0 0 0 0 0 0 4.7934 -0.0941 -0.0622 C 0 0 0 0 0 0 4.1055 -1.2190 0.4144 C 0 0 0 0 0 0 2.7077 -1.2020 0.5595 C 0 0 0 0 0 0 2.0736 -2.2920 1.0136 N 0 0 0 0 0 0 0.7543 -2.2259 1.1305 C 0 0 0 0 0 0 -0.0092 -1.1801 0.8463 N 0 0 0 0 0 0 6.5136 -0.1588 -0.2313 Cl 0 0 0 0 0 0 4.7159 2.1511 -0.8692 N 0 0 0 0 0 0 -3.5923 3.8186 1.1207 H 0 0 0 0 0 0 -1.1868 3.2621 1.0013 H 0 0 0 0 0 0 -2.1869 -0.6329 -0.5949 H 0 0 0 0 0 0 -5.3020 2.1568 0.3918 H 0 0 0 0 0 0 0.3747 1.8269 0.0187 H 0 0 0 0 0 0 2.1395 2.0022 -0.5387 H 0 0 0 0 0 0 4.6507 -2.1113 0.6737 H 0 0 0 0 0 0 0.2522 -3.1100 1.4950 H 0 0 0 0 0 0 4.2305 2.8764 -1.3752 H 0 0 0 0 0 0 5.7049 2.0653 -1.0709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03815159 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -115.038 > 7.38668e-05 > 1 $$$$ ZINC03815042 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.2870 2.9340 -1.9780 C 0 0 0 0 0 0 -3.2886 1.9321 -1.6279 N 0 0 2 0 0 0 -2.8479 2.0635 -0.2501 C 0 0 2 0 0 0 -1.5108 1.3228 -0.0555 C 0 0 0 0 0 0 -1.6768 -0.2048 -0.1201 C 0 0 2 0 0 0 -2.7376 -0.6084 0.9173 C 0 0 1 0 0 0 -4.0673 0.0914 0.6096 C 0 0 0 0 0 0 -2.8874 -2.0607 0.9351 N 0 0 2 0 0 0 -1.6223 -2.7619 1.1581 C 0 0 0 0 0 0 -0.6685 -2.3889 0.1207 N 0 0 2 0 0 0 -0.3743 -0.9637 0.1819 C 0 0 1 0 0 0 0.6322 -0.6734 -0.8310 N 0 0 1 0 0 0 1.9783 -1.0666 -0.4302 C 0 0 1 0 0 0 2.8303 -1.2142 -1.7049 C 0 0 0 0 0 0 4.2903 -1.5565 -1.3667 C 0 0 0 0 0 0 4.9033 -0.5092 -0.4233 C 0 0 0 0 0 0 4.0550 -0.3494 0.8484 C 0 0 2 0 0 0 2.5954 -0.0063 0.5078 C 0 0 0 0 0 0 4.7525 0.9292 1.8754 Cl 0 0 0 0 0 0 -3.8958 1.5467 0.6302 N 0 0 2 0 0 0 -5.1875 2.8302 -1.3720 H 0 0 0 0 0 0 -3.8963 3.9441 -1.8460 H 0 0 0 0 0 0 -4.5774 2.8200 -3.0229 H 0 0 0 0 0 0 -2.4832 2.0399 -2.2322 H 0 0 0 0 0 0 -2.6752 3.1212 -0.0379 H 0 0 0 0 0 0 -1.0962 1.5920 0.9169 H 0 0 0 0 0 0 -0.7777 1.6581 -0.7896 H 0 0 0 0 0 0 -2.0330 -0.4677 -1.1174 H 0 0 0 0 0 0 -2.4000 -0.2828 1.9030 H 0 0 0 0 0 0 -4.4424 -0.2249 -0.3650 H 0 0 0 0 0 0 -4.8186 -0.2018 1.3437 H 0 0 0 0 0 0 -3.3492 -2.3751 0.0884 H 0 0 0 0 0 0 -1.2139 -2.5212 2.1421 H 0 0 0 0 0 0 -1.7773 -3.8418 1.1379 H 0 0 0 0 0 0 -1.0565 -2.6397 -0.7741 H 0 0 0 0 0 0 -0.0170 -0.6944 1.1772 H 0 0 0 0 0 0 0.3863 -1.1027 -1.7086 H 0 0 0 0 0 0 1.9452 -2.0339 0.0756 H 0 0 0 0 0 0 2.8039 -0.2880 -2.2820 H 0 0 0 0 0 0 2.4170 -1.9930 -2.3473 H 0 0 0 0 0 0 4.3356 -2.5418 -0.9006 H 0 0 0 0 0 0 4.8787 -1.6209 -2.2825 H 0 0 0 0 0 0 5.9225 -0.7940 -0.1594 H 0 0 0 0 0 0 4.9742 0.4496 -0.9389 H 0 0 0 0 0 0 4.0850 -1.2716 1.4303 H 0 0 0 0 0 0 2.5540 0.9753 0.0333 H 0 0 0 0 0 0 2.0258 0.0757 1.4330 H 0 0 0 0 0 0 -4.7775 1.9886 0.3985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 29 1 0 0 0 7 20 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 20 48 1 0 0 0 M END > ZINC03815042 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_20_2_4_25 > 5_R_11_6_4_28 > 6_S_8_7_5_29 > 11_R_10_12_5_36 > 13_S_12_18_14_38 > 17_R_19_18_16_45 > -30.1209 > 0.000118534 > 1 $$$$ ZINC03815286 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.8057 -1.2944 0.0401 C 0 0 0 0 0 0 5.4139 -1.4114 0.2919 O 0 0 0 0 0 0 4.5796 -0.3608 -0.0456 C 0 0 0 0 0 0 5.0529 0.8421 -0.6268 C 0 0 0 0 0 0 4.1646 1.8806 -0.9551 C 0 0 0 0 0 0 2.7901 1.7356 -0.7047 C 0 0 0 0 0 0 2.3047 0.5433 -0.1198 C 0 0 0 0 0 0 3.1909 -0.5155 0.2096 C 0 0 0 0 0 0 2.7250 -1.6524 0.7571 N 0 0 0 0 0 0 1.4250 -1.7465 0.9706 C 0 0 0 0 0 0 0.5139 -0.8226 0.7038 N 0 0 0 0 0 0 0.9417 0.3236 0.1628 C 0 0 0 0 0 0 0.0135 1.2730 -0.0907 N 0 0 0 0 0 0 -1.3206 1.3827 0.0797 C 0 0 0 0 0 0 -1.8530 2.6082 0.5348 C 0 0 0 0 0 0 -3.2432 2.7620 0.7045 C 0 0 0 0 0 0 -4.1119 1.6926 0.4136 C 0 0 0 0 0 0 -3.5898 0.4704 -0.0487 C 0 0 0 0 0 0 -2.2004 0.3174 -0.2186 C 0 0 0 0 0 0 -4.8379 -1.0591 -0.4748 Br 0 0 0 0 0 0 7.2451 -0.4675 0.5994 H 0 0 0 0 0 0 7.3048 -2.2088 0.3610 H 0 0 0 0 0 0 7.0103 -1.1651 -1.0235 H 0 0 0 0 0 0 6.1005 0.9918 -0.8348 H 0 0 0 0 0 0 4.5428 2.7897 -1.4040 H 0 0 0 0 0 0 2.1248 2.5410 -0.9752 H 0 0 0 0 0 0 1.0695 -2.6674 1.4087 H 0 0 0 0 0 0 0.4526 2.1551 -0.2834 H 0 0 0 0 0 0 -1.2025 3.4387 0.7682 H 0 0 0 0 0 0 -3.6436 3.7001 1.0600 H 0 0 0 0 0 0 -5.1786 1.8047 0.5427 H 0 0 0 0 0 0 -1.8173 -0.6269 -0.5764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815286 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -69.1312 > 7.53192e-05 > 1 $$$$ ZINC03815284 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.5633 0.4468 -0.1977 C 0 0 0 0 0 0 -5.3041 0.3096 -0.8386 O 0 0 0 0 0 0 -4.2102 0.1153 0.0476 C 0 0 1 0 0 0 -4.1320 -1.3570 0.4979 C 0 0 0 0 0 0 -2.8736 -1.6176 1.3420 C 0 0 0 0 0 0 -1.5976 -1.2028 0.5933 C 0 0 0 0 0 0 -1.6711 0.2738 0.1523 C 0 0 2 0 0 0 -2.9284 0.5145 -0.7044 C 0 0 0 0 0 0 -0.4981 0.6413 -0.6319 N 0 0 1 0 0 0 0.6931 0.8606 0.1716 C 0 0 1 0 0 0 1.9308 0.1930 -0.4715 C 0 0 2 0 0 0 1.9051 -1.3492 -0.3886 C 0 0 0 0 0 0 4.3410 -1.4943 -0.4640 C 0 0 1 0 0 0 4.4384 0.0476 -0.3794 C 0 0 0 0 0 0 3.1922 0.6759 0.2652 C 0 0 1 0 0 0 3.2512 2.1367 0.2333 N 0 0 2 0 0 0 2.0817 2.6799 0.9053 C 0 0 0 0 0 0 0.8955 2.2990 0.1539 N 0 0 2 0 0 0 4.4900 -2.1099 0.8360 N 0 0 0 0 0 0 3.0793 -1.9307 -1.0468 N 0 0 1 0 0 0 -7.3338 0.6213 -0.9487 H 0 0 0 0 0 0 -6.8391 -0.4508 0.3554 H 0 0 0 0 0 0 -6.5682 1.2960 0.4867 H 0 0 0 0 0 0 -4.3129 0.7666 0.9178 H 0 0 0 0 0 0 -4.1247 -2.0049 -0.3797 H 0 0 0 0 0 0 -5.0149 -1.6308 1.0747 H 0 0 0 0 0 0 -2.8197 -2.6731 1.6107 H 0 0 0 0 0 0 -2.9424 -1.0637 2.2792 H 0 0 0 0 0 0 -1.4679 -1.8485 -0.2766 H 0 0 0 0 0 0 -0.7353 -1.3755 1.2379 H 0 0 0 0 0 0 -1.7290 0.9200 1.0302 H 0 0 0 0 0 0 -2.9885 1.5654 -0.9905 H 0 0 0 0 0 0 -2.8652 -0.0527 -1.6341 H 0 0 0 0 0 0 -0.3130 -0.0352 -1.3606 H 0 0 0 0 0 0 0.5700 0.5144 1.1999 H 0 0 0 0 0 0 1.9912 0.4887 -1.5212 H 0 0 0 0 0 0 1.0108 -1.7322 -0.8788 H 0 0 0 0 0 0 1.8588 -1.6745 0.6519 H 0 0 0 0 0 0 5.1566 -1.8536 -1.0948 H 0 0 0 0 0 0 4.5536 0.4403 -1.3909 H 0 0 0 0 0 0 5.3370 0.3483 0.1607 H 0 0 0 0 0 0 3.1455 0.3515 1.3060 H 0 0 0 0 0 0 3.2220 2.4479 -0.7283 H 0 0 0 0 0 0 2.1578 3.7683 0.9250 H 0 0 0 0 0 0 2.0241 2.3388 1.9412 H 0 0 0 0 0 0 0.0736 2.7514 0.5295 H 0 0 0 0 0 0 4.8384 -3.0532 0.7394 H 0 0 0 0 0 0 5.2026 -1.6123 1.3539 H 0 0 0 0 0 0 3.0107 -2.9384 -1.0563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 20 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 M END > ZINC03815284 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_8_4_24 > 7_R_9_8_6_31 > 10_R_18_9_11_35 > 11_R_10_15_12_36 > 13_S_20_19_14_39 > 15_R_16_11_14_42 > 21.5043 > 8.76942e-05 > 1 $$$$ ZINC03815144 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.0207 3.5650 0.5378 C 0 0 0 0 0 0 4.1790 2.8627 0.0995 O 0 0 0 0 0 0 4.0874 1.5020 -0.0802 C 0 0 0 0 0 0 5.2292 0.8037 -0.5060 C 0 0 0 0 0 0 5.1481 -0.5902 -0.6951 C 0 0 0 0 0 0 3.9285 -1.2518 -0.4533 C 0 0 0 0 0 0 2.8313 -0.4537 -0.0216 C 0 0 0 0 0 0 2.9060 0.8902 0.1580 N 0 0 0 0 0 0 1.6353 -1.1659 0.2069 C 0 0 0 0 0 0 1.5302 -2.4936 0.0219 N 0 0 0 0 0 0 2.6250 -3.1282 -0.3840 C 0 0 0 0 0 0 3.8134 -2.5813 -0.6282 N 0 0 0 0 0 0 0.5544 -0.4697 0.6102 N 0 0 0 0 0 0 -0.7801 -0.6518 0.6051 C 0 0 0 0 0 0 -1.3615 -1.8688 1.0243 C 0 0 0 0 0 0 -2.7612 -2.0281 1.0239 C 0 0 0 0 0 0 -3.5909 -0.9685 0.6098 C 0 0 0 0 0 0 -3.0185 0.2495 0.1989 C 0 0 0 0 0 0 -1.6188 0.4084 0.1994 C 0 0 0 0 0 0 -4.2058 1.7732 -0.3902 Br 0 0 0 0 0 0 2.2028 3.4695 -0.1778 H 0 0 0 0 0 0 2.6848 3.2094 1.5130 H 0 0 0 0 0 0 3.2547 4.6249 0.6341 H 0 0 0 0 0 0 6.1503 1.3376 -0.6836 H 0 0 0 0 0 0 6.0066 -1.1559 -1.0233 H 0 0 0 0 0 0 2.5412 -4.1953 -0.5300 H 0 0 0 0 0 0 0.8618 0.4971 0.6282 H 0 0 0 0 0 0 -0.7366 -2.6884 1.3495 H 0 0 0 0 0 0 -3.1956 -2.9641 1.3428 H 0 0 0 0 0 0 -4.6647 -1.0856 0.6076 H 0 0 0 0 0 0 -1.2014 1.3512 -0.1209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815144 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -57.3152 > 8.9977e-05 > 1 $$$$ ZINC03815183 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.6306 1.5003 0.9613 C 0 0 0 0 0 0 -5.2236 1.6076 0.7983 O 0 0 0 0 0 0 -4.5320 0.4994 0.3678 C 0 0 0 0 0 0 -5.1283 -0.7473 0.0615 C 0 0 0 0 0 0 -4.3321 -1.8246 -0.3698 C 0 0 0 0 0 0 -2.9388 -1.6904 -0.5080 C 0 0 0 0 0 0 -2.3433 -0.4436 -0.2073 C 0 0 0 0 0 0 -3.1388 0.6401 0.2311 C 0 0 0 0 0 0 -0.9460 -0.3684 -0.3667 C 0 0 0 0 0 0 -0.2351 -1.4269 -0.7773 N 0 0 0 0 0 0 -0.8979 -2.5474 -1.0296 C 0 0 0 0 0 0 -2.2061 -2.7334 -0.9190 N 0 0 0 0 0 0 -0.2752 0.7794 -0.1248 N 0 0 0 0 0 0 1.0063 1.1876 -0.2330 C 0 0 0 0 0 0 1.2702 2.4828 -0.7280 C 0 0 0 0 0 0 2.5957 2.9481 -0.8364 C 0 0 0 0 0 0 3.6672 2.1231 -0.4438 C 0 0 0 0 0 0 3.4120 0.8338 0.0592 C 0 0 0 0 0 0 2.0872 0.3696 0.1678 C 0 0 0 0 0 0 4.9492 -0.3449 0.6307 Br 0 0 0 0 0 0 -7.0257 2.4542 1.3105 H 0 0 0 0 0 0 -7.1250 1.2651 0.0178 H 0 0 0 0 0 0 -6.8900 0.7452 1.7047 H 0 0 0 0 0 0 -6.1922 -0.9031 0.1511 H 0 0 0 0 0 0 -4.7825 -2.7769 -0.6015 H 0 0 0 0 0 0 -2.6989 1.5932 0.4772 H 0 0 0 0 0 0 -0.3129 -3.3928 -1.3603 H 0 0 0 0 0 0 -0.9159 1.5444 -0.0072 H 0 0 0 0 0 0 0.4618 3.1291 -1.0384 H 0 0 0 0 0 0 2.7907 3.9379 -1.2222 H 0 0 0 0 0 0 4.6853 2.4745 -0.5253 H 0 0 0 0 0 0 1.9102 -0.6212 0.5592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815183 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -95.406 > 7.79516e-05 > 1 $$$$ ZINC03813424 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0053 -3.2793 2.0672 C 0 0 0 0 0 0 -3.3328 -2.0427 1.6916 N 0 0 2 0 0 0 -2.7223 -2.1355 0.3772 C 0 0 2 0 0 0 -1.6474 -1.0431 0.2197 C 0 0 0 0 0 0 -2.2582 0.3641 0.1181 C 0 0 2 0 0 0 -3.2747 0.3570 -1.0360 C 0 0 1 0 0 0 -4.3649 -0.6895 -0.7726 C 0 0 0 0 0 0 -3.8425 1.6919 -1.2067 N 0 0 2 0 0 0 -2.8263 2.7319 -1.3774 C 0 0 0 0 0 0 -1.9261 2.7251 -0.2301 N 0 0 2 0 0 0 -1.2154 1.4600 -0.1556 C 0 0 1 0 0 0 -0.2816 1.5832 0.9533 N 0 0 1 0 0 0 1.0916 1.7463 0.4944 C 0 0 1 0 0 0 1.9158 2.3226 1.6615 C 0 0 0 0 0 0 3.4010 2.4599 1.2879 C 0 0 0 0 0 0 3.9855 1.1165 0.8240 C 0 0 0 0 0 0 3.1646 0.5364 -0.3374 C 0 0 2 0 0 0 1.6813 0.3937 0.0359 C 0 0 0 0 0 0 3.8928 -1.2513 -0.8212 Br 0 0 0 0 0 0 -3.7719 -2.0227 -0.6352 N 0 0 2 0 0 0 -4.8157 -3.5188 1.3781 H 0 0 0 0 0 0 -3.3080 -4.1183 2.0853 H 0 0 0 0 0 0 -4.4371 -3.1798 3.0636 H 0 0 0 0 0 0 -2.6083 -1.8357 2.3686 H 0 0 0 0 0 0 -2.2254 -3.1044 0.2891 H 0 0 0 0 0 0 -1.0710 -1.2459 -0.6837 H 0 0 0 0 0 0 -0.9339 -1.0883 1.0429 H 0 0 0 0 0 0 -2.7770 0.5768 1.0543 H 0 0 0 0 0 0 -2.7531 0.0825 -1.9548 H 0 0 0 0 0 0 -4.9201 -0.4348 0.1315 H 0 0 0 0 0 0 -5.0849 -0.6887 -1.5919 H 0 0 0 0 0 0 -4.4768 1.9027 -0.4432 H 0 0 0 0 0 0 -2.2598 2.5745 -2.2978 H 0 0 0 0 0 0 -3.2979 3.7122 -1.4631 H 0 0 0 0 0 0 -2.4924 2.8482 0.5951 H 0 0 0 0 0 0 -0.7055 1.2623 -1.1011 H 0 0 0 0 0 0 -0.5273 2.4045 1.4826 H 0 0 0 0 0 0 1.1133 2.4624 -0.3302 H 0 0 0 0 0 0 1.8257 1.6758 2.5361 H 0 0 0 0 0 0 1.5257 3.2981 1.9549 H 0 0 0 0 0 0 3.5122 3.2016 0.4959 H 0 0 0 0 0 0 3.9658 2.8343 2.1423 H 0 0 0 0 0 0 5.0259 1.2425 0.5216 H 0 0 0 0 0 0 3.9895 0.4125 1.6576 H 0 0 0 0 0 0 3.2635 1.1704 -1.2197 H 0 0 0 0 0 0 1.5788 -0.3423 0.8348 H 0 0 0 0 0 0 1.1352 -0.0037 -0.8193 H 0 0 0 0 0 0 -4.5049 -2.6925 -0.4333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 29 1 0 0 0 7 20 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 20 48 1 0 0 0 M END > ZINC03813424 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_20_2_4_25 > 5_R_11_6_4_28 > 6_S_8_7_5_29 > 11_R_10_12_5_36 > 13_S_12_18_14_38 > 17_R_19_18_16_45 > -30.5309 > 8.47881e-05 > 1 $$$$ ZINC03815137 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 6.3518 1.6433 -0.7040 C 0 0 0 0 0 0 4.9288 1.6330 -0.6567 O 0 0 0 0 0 0 4.3036 0.5004 -0.2735 C 0 0 0 0 0 0 5.0266 -0.5723 0.0545 N 0 0 0 0 0 0 4.3470 -1.6751 0.4327 C 0 0 0 0 0 0 2.9415 -1.7193 0.4874 C 0 0 0 0 0 0 2.2964 -0.5137 0.1100 C 0 0 0 0 0 0 2.9803 0.5912 -0.2648 N 0 0 0 0 0 0 0.8900 -0.5479 0.1598 C 0 0 0 0 0 0 0.2016 -1.6368 0.5490 N 0 0 0 0 0 0 0.9162 -2.7094 0.8801 C 0 0 0 0 0 0 2.2455 -2.8102 0.8688 N 0 0 0 0 0 0 0.2290 0.5731 -0.1829 N 0 0 0 0 0 0 -0.9912 1.0947 0.0445 C 0 0 0 0 0 0 -1.0979 2.4650 0.3637 C 0 0 0 0 0 0 -2.3602 3.0461 0.5959 C 0 0 0 0 0 0 -3.5255 2.2607 0.5047 C 0 0 0 0 0 0 -3.4274 0.8953 0.1783 C 0 0 0 0 0 0 -2.1656 0.3151 -0.0542 C 0 0 0 0 0 0 -5.0998 -0.2285 0.0402 Br 0 0 0 0 0 0 6.7846 1.4514 0.2790 H 0 0 0 0 0 0 6.6952 2.6241 -1.0316 H 0 0 0 0 0 0 6.7323 0.9051 -1.4115 H 0 0 0 0 0 0 4.9337 -2.5412 0.7000 H 0 0 0 0 0 0 0.3638 -3.5847 1.1893 H 0 0 0 0 0 0 0.9631 1.2464 -0.3893 H 0 0 0 0 0 0 -0.2134 3.0817 0.4382 H 0 0 0 0 0 0 -2.4339 4.0948 0.8437 H 0 0 0 0 0 0 -4.4958 2.7011 0.6817 H 0 0 0 0 0 0 -2.1110 -0.7324 -0.3100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 M END > ZINC03815137 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -88.7249 > 5.60877e-05 > 1 $$$$ ZINC02391776 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.7986 2.8944 0.7193 C 0 0 0 0 0 0 -1.4415 2.5316 0.6108 C 0 0 0 0 0 0 -1.0807 1.2408 0.1683 C 0 0 0 0 0 0 -2.0973 0.3224 -0.1797 C 0 0 0 0 0 0 -3.4537 0.6841 -0.0708 C 0 0 0 0 0 0 -3.8052 1.9702 0.3794 C 0 0 0 0 0 0 -4.8981 -0.6374 -0.5667 Br 0 0 0 0 0 0 0.2280 0.9306 0.0579 N 0 0 0 0 0 0 0.9890 -0.1498 0.3406 C 0 0 0 0 0 0 2.3837 -0.1335 0.1442 C 0 0 0 0 0 0 3.0834 0.9809 -0.3710 C 0 0 0 0 0 0 4.4777 0.9101 -0.5294 C 0 0 0 0 0 0 5.1771 -0.2679 -0.1998 C 0 0 0 0 0 0 4.4792 -1.3700 0.3147 C 0 0 0 0 0 0 3.0798 -1.3180 0.4920 C 0 0 0 0 0 0 2.4297 -2.3856 0.9798 N 0 0 0 0 0 0 1.1152 -2.2869 1.1202 C 0 0 0 0 0 0 0.3682 -1.2316 0.8275 N 0 0 0 0 0 0 6.5039 -0.3111 -0.4049 N 0 0 0 0 0 0 5.1678 1.9659 -0.9707 N 0 0 0 0 0 0 -3.0680 3.8815 1.0652 H 0 0 0 0 0 0 -0.6842 3.2533 0.8811 H 0 0 0 0 0 0 -1.8465 -0.6679 -0.5300 H 0 0 0 0 0 0 -4.8473 2.2428 0.4615 H 0 0 0 0 0 0 0.8001 1.7375 -0.1154 H 0 0 0 0 0 0 2.5634 1.8836 -0.6465 H 0 0 0 0 0 0 4.9906 -2.2788 0.5850 H 0 0 0 0 0 0 0.6011 -3.1520 1.5126 H 0 0 0 0 0 0 6.7840 0.3084 -1.1534 H 0 0 0 0 0 0 6.9289 -1.2225 -0.4740 H 0 0 0 0 0 0 4.7339 2.8713 -0.8851 H 0 0 0 0 0 0 6.1201 1.9545 -0.6293 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02391776 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -130.726 > 9.6006e-05 > 1 $$$$ ZINC03815060 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.2718 2.3733 -0.0764 C 0 0 0 0 0 0 4.4934 1.1223 0.3561 C 0 0 2 0 0 0 5.2358 -0.1664 -0.0420 C 0 0 0 0 0 0 4.4563 -1.4160 0.3945 C 0 0 0 0 0 0 3.0274 -1.4165 -0.1705 C 0 0 0 0 0 0 2.2720 -0.1281 0.2157 C 0 0 1 0 0 0 3.0661 1.1166 -0.2237 C 0 0 0 0 0 0 0.9597 -0.0505 -0.4158 N 0 0 2 0 0 0 -0.0831 -0.8687 0.1785 C 0 0 1 0 0 0 -1.4458 -0.1905 -0.0584 C 0 0 2 0 0 0 -1.5984 1.1365 0.7080 C 0 0 0 0 0 0 -3.0094 1.7425 0.5623 C 0 0 1 0 0 0 -3.9384 -0.4874 0.1002 C 0 0 0 0 0 0 -2.5746 -1.1341 0.3791 C 0 0 1 0 0 0 -2.4308 -2.4112 -0.3057 N 0 0 1 0 0 0 -1.1318 -3.0317 -0.0616 C 0 0 0 0 0 0 -0.0812 -2.1373 -0.5323 N 0 0 2 0 0 0 -3.1928 2.2490 -0.7869 N 0 0 1 0 0 0 -4.3815 3.0837 -0.8984 C 0 0 0 0 0 0 -4.0615 0.7637 0.8547 N 0 0 1 0 0 0 5.3878 2.4151 -1.1600 H 0 0 0 0 0 0 4.7594 3.2832 0.2374 H 0 0 0 0 0 0 6.2685 2.3897 0.3656 H 0 0 0 0 0 0 4.4131 1.1446 1.4442 H 0 0 0 0 0 0 6.2299 -0.1805 0.4072 H 0 0 0 0 0 0 5.3864 -0.1895 -1.1225 H 0 0 0 0 0 0 4.4170 -1.4583 1.4837 H 0 0 0 0 0 0 4.9837 -2.3138 0.0704 H 0 0 0 0 0 0 2.5088 -2.2957 0.2093 H 0 0 0 0 0 0 3.0670 -1.5170 -1.2563 H 0 0 0 0 0 0 2.1485 -0.0879 1.2994 H 0 0 0 0 0 0 3.1177 1.1605 -1.3128 H 0 0 0 0 0 0 2.5384 2.0171 0.0947 H 0 0 0 0 0 0 0.9738 -0.1714 -1.4196 H 0 0 0 0 0 0 0.0849 -1.0177 1.2470 H 0 0 0 0 0 0 -1.5654 0.0126 -1.1247 H 0 0 0 0 0 0 -0.8430 1.8495 0.3758 H 0 0 0 0 0 0 -1.3920 0.9612 1.7640 H 0 0 0 0 0 0 -3.0874 2.5851 1.2529 H 0 0 0 0 0 0 -4.0484 -0.2952 -0.9689 H 0 0 0 0 0 0 -4.7457 -1.1659 0.3760 H 0 0 0 0 0 0 -2.4884 -1.3055 1.4531 H 0 0 0 0 0 0 -3.1851 -3.0365 -0.0390 H 0 0 0 0 0 0 -0.9937 -3.2550 0.9983 H 0 0 0 0 0 0 -1.0596 -3.9767 -0.6024 H 0 0 0 0 0 0 0.8127 -2.5889 -0.4072 H 0 0 0 0 0 0 -2.3730 2.7670 -1.0727 H 0 0 0 0 0 0 -5.2828 2.5194 -0.6542 H 0 0 0 0 0 0 -4.3238 3.9455 -0.2327 H 0 0 0 0 0 0 -4.4869 3.4487 -1.9202 H 0 0 0 0 0 0 -4.0283 0.5428 1.8439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 20 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 M END > ZINC03815060 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_24 > 6_S_8_7_5_31 > 9_R_17_8_10_35 > 10_R_9_14_11_36 > 12_S_20_18_11_39 > 14_S_15_13_10_42 > -31.7072 > 0.000106473 > 1 $$$$ ZINC03815140 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.7305 1.5508 0.9905 C 0 0 0 0 0 0 -5.2904 1.5186 0.7821 N 0 0 0 0 0 0 -4.5586 0.4751 0.3623 C 0 0 0 0 0 0 -5.1483 -0.7712 0.0637 C 0 0 0 0 0 0 -4.3470 -1.8430 -0.3664 C 0 0 0 0 0 0 -2.9565 -1.6947 -0.5096 C 0 0 0 0 0 0 -2.3685 -0.4412 -0.2181 C 0 0 0 0 0 0 -3.1678 0.6380 0.2214 C 0 0 0 0 0 0 -0.9732 -0.3565 -0.3860 C 0 0 0 0 0 0 -0.2553 -1.4123 -0.7908 N 0 0 0 0 0 0 -0.9102 -2.5394 -1.0332 C 0 0 0 0 0 0 -2.2164 -2.7339 -0.9175 N 0 0 0 0 0 0 -0.3081 0.7980 -0.1592 N 0 0 0 0 0 0 0.9763 1.2009 -0.2513 C 0 0 0 0 0 0 1.2553 2.4798 -0.7793 C 0 0 0 0 0 0 2.5844 2.9383 -0.8713 C 0 0 0 0 0 0 3.6440 2.1230 -0.4293 C 0 0 0 0 0 0 3.3736 0.8501 0.1063 C 0 0 0 0 0 0 2.0451 0.3926 0.1985 C 0 0 0 0 0 0 4.8936 -0.3144 0.7482 Br 0 0 0 0 0 0 -7.2624 1.3335 0.0630 H 0 0 0 0 0 0 -7.0305 0.8207 1.7438 H 0 0 0 0 0 0 -7.0424 2.5376 1.3346 H 0 0 0 0 0 0 -4.8010 2.3749 1.0020 H 0 0 0 0 0 0 -6.2125 -0.9202 0.1640 H 0 0 0 0 0 0 -4.7927 -2.7985 -0.5914 H 0 0 0 0 0 0 -2.7194 1.5884 0.4600 H 0 0 0 0 0 0 -0.3200 -3.3827 -1.3604 H 0 0 0 0 0 0 -0.9495 1.5663 -0.0786 H 0 0 0 0 0 0 0.4564 3.1180 -1.1285 H 0 0 0 0 0 0 2.7915 3.9152 -1.2829 H 0 0 0 0 0 0 4.6650 2.4692 -0.4983 H 0 0 0 0 0 0 1.8559 -0.5859 0.6145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC03815140 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -109.686 > 0.000136177 > 1 $$$$ ZINC03815138 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.5706 2.8030 0.8321 C 0 0 0 0 0 0 -5.2351 1.5755 0.5520 O 0 0 0 0 0 0 -4.4678 0.4782 0.2327 C 0 0 0 0 0 0 -5.0996 -0.7522 -0.0326 C 0 0 0 0 0 0 -4.4215 -1.8680 -0.3515 N 0 0 0 0 0 0 -3.0751 -1.7702 -0.4100 C 0 0 0 0 0 0 -2.4428 -0.5127 -0.1359 C 0 0 0 0 0 0 -3.1285 0.6119 0.1819 N 0 0 0 0 0 0 -1.0380 -0.5347 -0.2259 C 0 0 0 0 0 0 -0.3221 -1.6128 -0.5474 N 0 0 0 0 0 0 -1.0358 -2.7169 -0.7785 C 0 0 0 0 0 0 -2.3624 -2.8571 -0.7272 N 0 0 0 0 0 0 -0.3722 0.6149 0.0136 N 0 0 0 0 0 0 0.8754 1.0817 -0.1925 C 0 0 0 0 0 0 1.0393 2.4024 -0.6621 C 0 0 0 0 0 0 2.3290 2.9285 -0.8744 C 0 0 0 0 0 0 3.4647 2.1385 -0.6120 C 0 0 0 0 0 0 3.3097 0.8237 -0.1348 C 0 0 0 0 0 0 2.0205 0.2986 0.0774 C 0 0 0 0 0 0 4.9395 -0.3052 0.2499 Br 0 0 0 0 0 0 -3.9024 2.7081 1.6894 H 0 0 0 0 0 0 -3.9988 3.1523 -0.0290 H 0 0 0 0 0 0 -5.3089 3.5680 1.0713 H 0 0 0 0 0 0 -6.1748 -0.8418 0.0122 H 0 0 0 0 0 0 -0.4728 -3.6018 -1.0382 H 0 0 0 0 0 0 -1.0689 1.3323 0.1689 H 0 0 0 0 0 0 0.1791 3.0220 -0.8712 H 0 0 0 0 0 0 2.4470 3.9382 -1.2393 H 0 0 0 0 0 0 4.4559 2.5365 -0.7731 H 0 0 0 0 0 0 1.9221 -0.7102 0.4495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 M END > ZINC03815138 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -34.0883 > 0.000108366 > 1 $$$$ ZINC03815143 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7501 -2.5990 0.7194 C 0 0 0 0 0 0 -4.1647 -1.3076 0.1859 C 0 0 0 0 0 0 -5.0154 -0.2568 -0.2131 C 0 0 0 0 0 0 -4.4676 0.9397 -0.7131 C 0 0 0 0 0 0 -3.0713 1.0897 -0.8145 C 0 0 0 0 0 0 -2.2115 0.0452 -0.4122 C 0 0 0 0 0 0 -2.7663 -1.1549 0.0807 C 0 0 0 0 0 0 -0.8740 0.1521 -0.5121 N 0 0 0 0 0 0 0.0564 1.0803 -0.2237 C 0 0 0 0 0 0 1.3823 0.6396 -0.0513 C 0 0 0 0 0 0 2.3194 1.6597 0.2605 C 0 0 0 0 0 0 3.6426 1.2104 0.4309 C 0 0 0 0 0 0 3.9895 -0.0873 0.3088 N 0 0 0 0 0 0 3.0138 -0.9362 0.0167 C 0 0 0 0 0 0 1.7356 -0.6624 -0.1695 N 0 0 0 0 0 0 3.3353 -2.2533 -0.1129 N 0 0 0 0 0 0 4.6560 -2.8451 0.0275 C 0 0 0 0 0 0 1.9521 2.9519 0.3828 N 0 0 0 0 0 0 0.6628 3.2360 0.2006 C 0 0 0 0 0 0 -0.3035 2.3709 -0.0943 N 0 0 0 0 0 0 -4.8782 -3.3169 -0.0910 H 0 0 0 0 0 0 -4.0955 -3.0412 1.4711 H 0 0 0 0 0 0 -5.7223 -2.4257 1.1819 H 0 0 0 0 0 0 -6.0883 -0.3633 -0.1403 H 0 0 0 0 0 0 -5.1171 1.7452 -1.0218 H 0 0 0 0 0 0 -2.6661 2.0113 -1.2060 H 0 0 0 0 0 0 -2.1206 -1.9653 0.3861 H 0 0 0 0 0 0 -0.3732 -0.7308 -0.5131 H 0 0 0 0 0 0 4.4334 1.9050 0.6704 H 0 0 0 0 0 0 2.5594 -2.8515 -0.3446 H 0 0 0 0 0 0 5.3447 -2.4116 -0.6989 H 0 0 0 0 0 0 5.0516 -2.6568 1.0263 H 0 0 0 0 0 0 4.6153 -3.9224 -0.1326 H 0 0 0 0 0 0 0.3732 4.2716 0.3021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC03815143 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -126.124 > 0.000152165 > 1 $$$$ ZINC03815070 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.4824 3.3548 0.2502 C 0 0 0 0 0 0 4.2729 2.5527 0.3509 N 0 0 0 0 0 0 4.1344 1.2546 0.0690 C 0 0 0 0 0 0 5.1972 0.4454 -0.3892 C 0 0 0 0 0 0 5.0427 -0.8590 -0.6692 N 0 0 0 0 0 0 3.8083 -1.3786 -0.4920 C 0 0 0 0 0 0 2.7435 -0.5407 -0.0236 C 0 0 0 0 0 0 2.9004 0.7750 0.2558 N 0 0 0 0 0 0 1.5064 -1.1949 0.1230 C 0 0 0 0 0 0 1.3009 -2.4839 -0.1516 N 0 0 0 0 0 0 2.3761 -3.1482 -0.5809 C 0 0 0 0 0 0 3.6104 -2.6737 -0.7635 N 0 0 0 0 0 0 0.4552 -0.4665 0.5548 N 0 0 0 0 0 0 -0.8856 -0.6049 0.5763 C 0 0 0 0 0 0 -1.4994 -1.8124 0.9774 C 0 0 0 0 0 0 -2.9033 -1.9242 1.0068 C 0 0 0 0 0 0 -3.7054 -0.8263 0.6412 C 0 0 0 0 0 0 -3.1010 0.3824 0.2491 C 0 0 0 0 0 0 -1.6970 0.4937 0.2200 C 0 0 0 0 0 0 -4.2484 1.9610 -0.2702 Br 0 0 0 0 0 0 5.8550 3.3694 -0.7751 H 0 0 0 0 0 0 5.2801 4.3836 0.5506 H 0 0 0 0 0 0 6.2652 2.9610 0.9002 H 0 0 0 0 0 0 3.4370 3.0164 0.6769 H 0 0 0 0 0 0 6.1898 0.8427 -0.5366 H 0 0 0 0 0 0 2.2299 -4.1946 -0.8068 H 0 0 0 0 0 0 0.7807 0.4879 0.6463 H 0 0 0 0 0 0 -0.8966 -2.6618 1.2658 H 0 0 0 0 0 0 -3.3624 -2.8532 1.3111 H 0 0 0 0 0 0 -4.7824 -0.9068 0.6618 H 0 0 0 0 0 0 -1.2557 1.4305 -0.0856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815070 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -52.1821 > 6.9294e-05 > 1 $$$$ ZINC03815320 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 7.0526 0.9337 0.1622 C 0 0 0 0 0 0 6.3231 -0.2120 0.5904 O 0 0 0 0 0 0 4.9605 -0.2304 0.3796 C 0 0 0 0 0 0 4.2394 -1.3512 0.8030 C 0 0 0 0 0 0 2.8557 -1.3678 0.5876 C 0 0 0 0 0 0 2.2582 -0.2601 -0.0487 C 0 0 0 0 0 0 3.0500 0.8211 -0.4312 C 0 0 0 0 0 0 4.3790 0.8268 -0.2210 N 0 0 0 0 0 0 2.5095 1.8921 -1.0233 N 0 0 0 0 0 0 1.2020 1.8756 -1.2185 C 0 0 0 0 0 0 0.3606 0.9074 -0.8983 N 0 0 0 0 0 0 0.8792 -0.1734 -0.3149 C 0 0 0 0 0 0 0.0256 -1.1748 -0.0021 N 0 0 0 0 0 0 -1.3093 -1.3557 -0.0911 C 0 0 0 0 0 0 -1.8033 -2.6146 -0.4959 C 0 0 0 0 0 0 -3.1912 -2.8420 -0.5796 C 0 0 0 0 0 0 -4.0957 -1.8135 -0.2525 C 0 0 0 0 0 0 -3.6114 -0.5584 0.1601 C 0 0 0 0 0 0 -2.2243 -0.3317 0.2444 C 0 0 0 0 0 0 -4.9094 0.9131 0.6379 Br 0 0 0 0 0 0 6.9677 1.0796 -0.9157 H 0 0 0 0 0 0 6.7105 1.8362 0.6708 H 0 0 0 0 0 0 8.1083 0.8005 0.3969 H 0 0 0 0 0 0 4.7495 -2.1736 1.2864 H 0 0 0 0 0 0 2.2761 -2.2170 0.9153 H 0 0 0 0 0 0 0.7751 2.7466 -1.6935 H 0 0 0 0 0 0 0.5097 -2.0361 0.1750 H 0 0 0 0 0 0 -1.1261 -3.4152 -0.7564 H 0 0 0 0 0 0 -3.5627 -3.8053 -0.8970 H 0 0 0 0 0 0 -5.1609 -1.9822 -0.3159 H 0 0 0 0 0 0 -1.8710 0.6373 0.5647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815320 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -140.041 > 7.9097e-05 > 1 $$$$ ZINC03815069 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.4460 3.3318 0.1919 C 0 0 0 0 0 0 4.2416 2.5290 0.3311 N 0 0 0 0 0 0 4.1095 1.2023 0.0537 C 0 0 0 0 0 0 5.1764 0.5550 -0.3944 N 0 0 0 0 0 0 5.0178 -0.7575 -0.6622 C 0 0 0 0 0 0 3.7909 -1.4236 -0.4810 C 0 0 0 0 0 0 2.7388 -0.6048 0.0070 C 0 0 0 0 0 0 2.9021 0.7130 0.2708 N 0 0 0 0 0 0 1.5083 -1.2622 0.1918 C 0 0 0 0 0 0 1.3311 -2.5678 -0.0828 N 0 0 0 0 0 0 2.3910 -3.2328 -0.5357 C 0 0 0 0 0 0 3.6084 -2.7334 -0.7471 N 0 0 0 0 0 0 0.4743 -0.5292 0.6448 N 0 0 0 0 0 0 -0.8689 -0.6208 0.6193 C 0 0 0 0 0 0 -1.5325 -1.8243 0.9452 C 0 0 0 0 0 0 -2.9394 -1.8909 0.9251 C 0 0 0 0 0 0 -3.6940 -0.7520 0.5841 C 0 0 0 0 0 0 -3.0393 0.4524 0.2664 C 0 0 0 0 0 0 -1.6323 0.5187 0.2869 C 0 0 0 0 0 0 -4.1191 2.0887 -0.2178 Br 0 0 0 0 0 0 5.7889 3.3245 -0.8435 H 0 0 0 0 0 0 5.2584 4.3637 0.4882 H 0 0 0 0 0 0 6.2438 2.9301 0.8178 H 0 0 0 0 0 0 3.4042 2.9708 0.6738 H 0 0 0 0 0 0 5.8836 -1.2875 -1.0294 H 0 0 0 0 0 0 2.2500 -4.2814 -0.7535 H 0 0 0 0 0 0 0.8495 0.4121 0.7249 H 0 0 0 0 0 0 -0.9661 -2.7046 1.2141 H 0 0 0 0 0 0 -3.4375 -2.8167 1.1727 H 0 0 0 0 0 0 -4.7731 -0.7978 0.5672 H 0 0 0 0 0 0 -1.1513 1.4531 0.0390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815069 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -123.412 > 0.000169526 > 1 $$$$ ZINC03815332 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.1734 -0.8792 0.8614 C 0 0 0 0 0 0 6.4425 0.2099 0.3172 O 0 0 0 0 0 0 5.0763 0.0825 0.1950 C 0 0 0 0 0 0 4.3446 -1.0683 0.5721 C 0 0 0 0 0 0 2.9464 -1.1063 0.4087 C 0 0 0 0 0 0 2.2655 0.0075 -0.1361 C 0 0 0 0 0 0 2.9846 1.1678 -0.5114 C 0 0 0 0 0 0 4.3816 1.1813 -0.3401 C 0 0 0 0 0 0 2.3591 2.2393 -1.0221 N 0 0 0 0 0 0 1.0425 2.1677 -1.1567 C 0 0 0 0 0 0 0.2711 1.1364 -0.8415 N 0 0 0 0 0 0 0.8695 0.0515 -0.3336 C 0 0 0 0 0 0 0.0870 -1.0076 -0.0297 N 0 0 0 0 0 0 -1.2291 -1.2892 -0.1262 C 0 0 0 0 0 0 -1.6232 -2.5764 -0.5505 C 0 0 0 0 0 0 -2.9892 -2.9089 -0.6437 C 0 0 0 0 0 0 -3.9713 -1.9578 -0.3063 C 0 0 0 0 0 0 -3.5865 -0.6751 0.1258 C 0 0 0 0 0 0 -2.2212 -0.3435 0.2192 C 0 0 0 0 0 0 -4.9960 0.6848 0.6183 Br 0 0 0 0 0 0 6.8580 -1.1003 1.8819 H 0 0 0 0 0 0 7.0699 -1.7748 0.2475 H 0 0 0 0 0 0 8.2320 -0.6217 0.8924 H 0 0 0 0 0 0 4.8348 -1.9346 0.9926 H 0 0 0 0 0 0 2.4131 -1.9923 0.7147 H 0 0 0 0 0 0 4.9276 2.0653 -0.6284 H 0 0 0 0 0 0 0.5478 3.0359 -1.5666 H 0 0 0 0 0 0 0.6468 -1.8241 0.1376 H 0 0 0 0 0 0 -0.8848 -3.3182 -0.8187 H 0 0 0 0 0 0 -3.2841 -3.8934 -0.9759 H 0 0 0 0 0 0 -5.0200 -2.2071 -0.3766 H 0 0 0 0 0 0 -1.9442 0.6448 0.5551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815332 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.8082 > 0.000104674 > 1 $$$$ ZINC03815248 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.2701 -0.7140 0.9314 C 0 0 0 0 0 0 6.3191 0.2278 0.3643 N 0 0 0 0 0 0 4.9956 0.0754 0.2224 C 0 0 0 0 0 0 4.3394 -1.0935 0.6271 C 0 0 0 0 0 0 2.9526 -1.1628 0.4385 C 0 0 0 0 0 0 2.2921 -0.0636 -0.1494 C 0 0 0 0 0 0 3.0293 1.0628 -0.5123 C 0 0 0 0 0 0 4.3646 1.1183 -0.3278 N 0 0 0 0 0 0 2.4279 2.1271 -1.0584 N 0 0 0 0 0 0 1.1185 2.0589 -1.2270 C 0 0 0 0 0 0 0.3273 1.0447 -0.9214 N 0 0 0 0 0 0 0.9053 -0.0298 -0.3844 C 0 0 0 0 0 0 0.1036 -1.0777 -0.0872 N 0 0 0 0 0 0 -1.2239 -1.3142 -0.1534 C 0 0 0 0 0 0 -1.6724 -2.5792 -0.5906 C 0 0 0 0 0 0 -3.0507 -2.8645 -0.6520 C 0 0 0 0 0 0 -3.9910 -1.8883 -0.2699 C 0 0 0 0 0 0 -3.5519 -0.6277 0.1752 C 0 0 0 0 0 0 -2.1743 -0.3432 0.2370 C 0 0 0 0 0 0 -4.9008 0.7684 0.7317 Br 0 0 0 0 0 0 7.2755 -1.6448 0.3628 H 0 0 0 0 0 0 8.2766 -0.2951 0.9094 H 0 0 0 0 0 0 7.0170 -0.9391 1.9681 H 0 0 0 0 0 0 6.6754 1.1161 0.0392 H 0 0 0 0 0 0 4.8776 -1.9169 1.0746 H 0 0 0 0 0 0 2.4179 -2.0464 0.7502 H 0 0 0 0 0 0 0.6438 2.9247 -1.6645 H 0 0 0 0 0 0 0.6287 -1.9222 0.0492 H 0 0 0 0 0 0 -0.9674 -3.3400 -0.8934 H 0 0 0 0 0 0 -3.3876 -3.8320 -0.9944 H 0 0 0 0 0 0 -5.0490 -2.1015 -0.3159 H 0 0 0 0 0 0 -1.8557 0.6291 0.5827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC03815248 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -145.536 > 0.000128174 > 1 $$$$ ZINC03815373 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.4926 0.9262 0.2198 C 0 0 0 0 0 0 -5.2098 1.5265 0.1222 O 0 0 0 0 0 0 -4.1806 0.6473 -0.3059 C 0 0 1 0 0 0 -3.0390 1.5204 -0.8498 C 0 0 0 0 0 0 -1.8288 0.6696 -1.2631 C 0 0 0 0 0 0 -1.3307 -0.1872 -0.0877 C 0 0 1 0 0 0 -2.4689 -1.0711 0.4591 C 0 0 0 0 0 0 -3.6826 -0.2209 0.8663 C 0 0 0 0 0 0 -0.2374 -1.0188 -0.5703 N 0 0 1 0 0 0 0.6876 -1.4255 0.4796 C 0 0 2 0 0 0 1.9380 -0.5179 0.6259 C 0 0 2 0 0 0 1.6498 0.9798 0.8899 C 0 0 0 0 0 0 3.6864 1.6516 -0.1169 C 0 0 2 0 0 0 4.1255 0.1990 -0.3937 C 0 0 0 0 0 0 2.8800 -0.6862 -0.5788 C 0 0 1 0 0 0 3.2356 -2.1002 -0.6953 N 0 0 1 0 0 0 2.0254 -2.8577 -0.9783 C 0 0 0 0 0 0 1.1269 -2.7804 0.1697 N 0 0 1 0 0 0 4.8239 2.5134 0.0755 N 0 0 0 0 0 0 2.9025 1.7119 1.1031 N 0 0 2 0 0 0 -6.8131 0.5195 -0.7402 H 0 0 0 0 0 0 -6.5142 0.1292 0.9628 H 0 0 0 0 0 0 -7.2215 1.6782 0.5217 H 0 0 0 0 0 0 -4.5429 0.0103 -1.1153 H 0 0 0 0 0 0 -2.7346 2.2414 -0.0900 H 0 0 0 0 0 0 -3.3919 2.1022 -1.7016 H 0 0 0 0 0 0 -1.0281 1.3207 -1.6168 H 0 0 0 0 0 0 -2.1056 0.0343 -2.1058 H 0 0 0 0 0 0 -0.9810 0.4829 0.6983 H 0 0 0 0 0 0 -2.7792 -1.7950 -0.2959 H 0 0 0 0 0 0 -2.1305 -1.6491 1.3195 H 0 0 0 0 0 0 -3.4118 0.4218 1.7049 H 0 0 0 0 0 0 -4.4757 -0.8766 1.2237 H 0 0 0 0 0 0 -0.6227 -1.8594 -0.9756 H 0 0 0 0 0 0 0.1617 -1.4737 1.4345 H 0 0 0 0 0 0 2.4710 -0.8826 1.5064 H 0 0 0 0 0 0 1.0984 1.4176 0.0561 H 0 0 0 0 0 0 1.0237 1.0854 1.7760 H 0 0 0 0 0 0 3.1041 2.0385 -0.9567 H 0 0 0 0 0 0 4.7414 -0.1798 0.4234 H 0 0 0 0 0 0 4.7424 0.1641 -1.2928 H 0 0 0 0 0 0 2.3592 -0.3660 -1.4834 H 0 0 0 0 0 0 3.8857 -2.2120 -1.4637 H 0 0 0 0 0 0 2.2890 -3.9025 -1.1498 H 0 0 0 0 0 0 1.5386 -2.4981 -1.8875 H 0 0 0 0 0 0 1.6500 -3.1325 0.9610 H 0 0 0 0 0 0 4.4881 3.4445 0.2808 H 0 0 0 0 0 0 5.3794 2.2297 0.8673 H 0 0 0 0 0 0 3.3914 1.2292 1.8443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 20 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 M END > ZINC03815373 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_ANR_2_4_8_24 > 6_ANR_5_7_9_29 > 10_S_18_9_11_35 > 11_R_10_15_12_36 > 13_R_20_19_14_39 > 15_R_16_11_14_42 > 12.1985 > 0.000110551 > 1 $$$$ ZINC03815118 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.6553 -1.4157 -0.8440 C 0 0 0 0 0 0 -5.2446 -1.5857 -0.7514 O 0 0 0 0 0 0 -4.4879 -0.5166 -0.3312 C 0 0 0 0 0 0 -3.0976 -0.6814 -0.2459 C 0 0 0 0 0 0 -2.3180 0.4167 0.1834 C 0 0 0 0 0 0 -2.9448 1.6441 0.5116 C 0 0 0 0 0 0 -4.3485 1.6864 0.3878 C 0 0 0 0 0 0 -5.1072 0.6438 -0.0185 N 0 0 0 0 0 0 -2.2249 2.7057 0.9201 N 0 0 0 0 0 0 -0.9067 2.5521 1.0011 C 0 0 0 0 0 0 -0.2196 1.4491 0.7212 N 0 0 0 0 0 0 -0.9164 0.3774 0.3115 C 0 0 0 0 0 0 -0.2435 -0.7601 0.0395 N 0 0 0 0 0 0 1.0298 -1.1847 0.1683 C 0 0 0 0 0 0 1.2682 -2.5005 0.6197 C 0 0 0 0 0 0 2.5861 -2.9815 0.7494 C 0 0 0 0 0 0 3.6755 -2.1514 0.4220 C 0 0 0 0 0 0 3.4457 -0.8412 -0.0371 C 0 0 0 0 0 0 2.1284 -0.3612 -0.1671 C 0 0 0 0 0 0 5.0083 0.3458 -0.5148 Br 0 0 0 0 0 0 -7.0917 -1.1738 0.1262 H 0 0 0 0 0 0 -6.9159 -0.6325 -1.5573 H 0 0 0 0 0 0 -7.1100 -2.3436 -1.1899 H 0 0 0 0 0 0 -2.6730 -1.6316 -0.5224 H 0 0 0 0 0 0 -4.8803 2.5954 0.6255 H 0 0 0 0 0 0 -0.3366 3.4087 1.3294 H 0 0 0 0 0 0 -0.9032 -1.5053 -0.1057 H 0 0 0 0 0 0 0.4458 -3.1514 0.8796 H 0 0 0 0 0 0 2.7617 -3.9875 1.1013 H 0 0 0 0 0 0 4.6879 -2.5149 0.5201 H 0 0 0 0 0 0 1.9719 0.6454 -0.5254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815118 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -83.3111 > 8.73229e-05 > 1 $$$$ ZINC03815117 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.6547 1.3846 -1.0090 C 0 0 0 0 0 0 5.2560 1.5689 -0.8364 O 0 0 0 0 0 0 4.5171 0.5022 -0.3787 C 0 0 0 0 0 0 3.1366 0.6809 -0.2209 C 0 0 0 0 0 0 2.3513 -0.3906 0.2502 C 0 0 0 0 0 0 2.9562 -1.6107 0.5377 C 0 0 0 0 0 0 4.2802 -1.7888 0.3893 N 0 0 0 0 0 0 5.0349 -0.7689 -0.0524 C 0 0 0 0 0 0 2.2358 -2.6476 0.9734 N 0 0 0 0 0 0 0.9341 -2.4601 1.1106 C 0 0 0 0 0 0 0.2605 -1.3483 0.8684 N 0 0 0 0 0 0 0.9623 -0.2989 0.4392 C 0 0 0 0 0 0 0.2810 0.8459 0.2056 N 0 0 0 0 0 0 -1.0157 1.2170 0.2655 C 0 0 0 0 0 0 -1.3385 2.4905 0.7819 C 0 0 0 0 0 0 -2.6801 2.9169 0.8400 C 0 0 0 0 0 0 -3.7088 2.0750 0.3755 C 0 0 0 0 0 0 -3.3948 0.8075 -0.1489 C 0 0 0 0 0 0 -2.0538 0.3820 -0.2074 C 0 0 0 0 0 0 -4.8698 -0.3957 -0.8233 Br 0 0 0 0 0 0 7.1456 1.1406 -0.0658 H 0 0 0 0 0 0 6.8683 0.6039 -1.7405 H 0 0 0 0 0 0 7.0964 2.3101 -1.3788 H 0 0 0 0 0 0 2.7024 1.6366 -0.4695 H 0 0 0 0 0 0 6.0859 -0.9964 -0.1431 H 0 0 0 0 0 0 0.3595 -3.3051 1.4603 H 0 0 0 0 0 0 0.8926 1.6391 0.1341 H 0 0 0 0 0 0 -0.5645 3.1498 1.1478 H 0 0 0 0 0 0 -2.9208 3.8899 1.2427 H 0 0 0 0 0 0 -4.7392 2.3967 0.4185 H 0 0 0 0 0 0 -1.8319 -0.5930 -0.6153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815117 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -137.4 > 0.000116467 > 1 $$$$ ZINC03815121 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.0066 0.3128 1.1009 C 0 0 0 0 0 0 4.8836 -0.1204 0.1475 C 0 0 1 0 0 0 4.8082 -1.6545 0.0285 C 0 0 0 0 0 0 3.6795 -2.0897 -0.9197 C 0 0 0 0 0 0 2.3263 -1.5088 -0.4833 C 0 0 0 0 0 0 2.3951 0.0283 -0.3777 C 0 0 2 0 0 0 3.5209 0.4524 0.5827 C 0 0 0 0 0 0 1.1404 0.5591 0.1360 N 0 0 1 0 0 0 0.1065 0.6875 -0.8821 C 0 0 1 0 0 0 -1.3090 0.4248 -0.3357 C 0 0 1 0 0 0 -1.4812 -0.9313 0.3653 C 0 0 0 0 0 0 -2.9438 -1.1517 0.8246 C 0 0 2 0 0 0 -3.2459 1.2989 1.0042 C 0 0 0 0 0 0 -1.7940 1.5554 0.5792 C 0 0 2 0 0 0 -1.6591 2.8249 -0.1235 N 0 0 1 0 0 0 -0.2740 3.0728 -0.5148 C 0 0 0 0 0 0 0.1628 2.0320 -1.4407 N 0 0 1 0 0 0 -3.9012 -1.3358 -0.2759 N 0 0 0 0 0 0 -3.4964 -2.3826 -1.2126 C 0 0 0 0 0 0 -5.2302 -1.6962 0.2202 C 0 0 0 0 0 0 -3.3818 -0.0171 1.6432 N 0 0 1 0 0 0 6.9740 -0.0641 0.7676 H 0 0 0 0 0 0 6.0795 1.3996 1.1543 H 0 0 0 0 0 0 5.8357 -0.0578 2.1122 H 0 0 0 0 0 0 5.1163 0.2835 -0.8392 H 0 0 0 0 0 0 4.6459 -2.0948 1.0136 H 0 0 0 0 0 0 5.7596 -2.0494 -0.3308 H 0 0 0 0 0 0 3.6230 -3.1782 -0.9543 H 0 0 0 0 0 0 3.9074 -1.7607 -1.9345 H 0 0 0 0 0 0 2.0464 -1.9398 0.4791 H 0 0 0 0 0 0 1.5599 -1.8175 -1.1945 H 0 0 0 0 0 0 2.6005 0.4605 -1.3589 H 0 0 0 0 0 0 3.5754 1.5415 0.6228 H 0 0 0 0 0 0 3.2933 0.1197 1.5968 H 0 0 0 0 0 0 0.7983 -0.0223 0.8890 H 0 0 0 0 0 0 0.2891 -0.0238 -1.6891 H 0 0 0 0 0 0 -1.9706 0.4066 -1.2039 H 0 0 0 0 0 0 -0.8498 -0.9526 1.2535 H 0 0 0 0 0 0 -1.1124 -1.7428 -0.2593 H 0 0 0 0 0 0 -2.9620 -2.0580 1.4341 H 0 0 0 0 0 0 -3.9043 1.3598 0.1362 H 0 0 0 0 0 0 -3.5688 2.0812 1.6921 H 0 0 0 0 0 0 -1.1714 1.5763 1.4752 H 0 0 0 0 0 0 -2.2286 2.7940 -0.9624 H 0 0 0 0 0 0 0.3793 3.1038 0.3599 H 0 0 0 0 0 0 -0.1893 4.0432 -1.0057 H 0 0 0 0 0 0 1.1186 2.2227 -1.7062 H 0 0 0 0 0 0 -3.3056 -3.3274 -0.7011 H 0 0 0 0 0 0 -4.2703 -2.5536 -1.9623 H 0 0 0 0 0 0 -2.6009 -2.0988 -1.7646 H 0 0 0 0 0 0 -5.6538 -0.9116 0.8469 H 0 0 0 0 0 0 -5.9265 -1.8388 -0.6073 H 0 0 0 0 0 0 -5.2029 -2.6189 0.8021 H 0 0 0 0 0 0 -4.3497 -0.1531 1.9062 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 7 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 21 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 M END > ZINC03815121 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_7_3_1_25 > 6_R_8_7_5_32 > 9_R_17_8_10_36 > 10_S_9_14_11_37 > 12_S_18_21_11_40 > 14_R_15_13_10_43 > -25.0428 > 0.000123182 > 1 $$$$ ZINC03815335 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.5854 2.6952 0.7649 C 0 0 0 0 0 0 -2.1903 2.6141 0.5854 C 0 0 0 0 0 0 -1.5993 1.4222 0.1140 C 0 0 0 0 0 0 -2.4258 0.3167 -0.1907 C 0 0 0 0 0 0 -3.8200 0.3970 -0.0110 C 0 0 0 0 0 0 -4.4006 1.5861 0.4676 C 0 0 0 0 0 0 -4.9909 -1.1898 -0.4460 Br 0 0 0 0 0 0 -0.2621 1.3822 -0.0652 N 0 0 0 0 0 0 0.7135 0.4770 0.1702 C 0 0 0 0 0 0 2.0635 0.7606 -0.1258 C 0 0 0 0 0 0 2.4752 1.9883 -0.6982 C 0 0 0 0 0 0 3.8354 2.2225 -0.9570 C 0 0 0 0 0 0 4.7800 1.2270 -0.6561 C 0 0 0 0 0 0 4.3798 -0.0088 -0.1064 C 0 0 0 0 0 0 3.0108 -0.2598 0.1788 C 0 0 0 0 0 0 2.5922 -1.4112 0.7395 N 0 0 0 0 0 0 1.2992 -1.5710 0.9653 C 0 0 0 0 0 0 0.3468 -0.6898 0.7090 N 0 0 0 0 0 0 5.4238 -1.0064 0.1607 N 0 3 0 0 0 0 6.3895 -0.6376 0.8230 O 0 0 0 0 0 0 5.3311 -2.1087 -0.3681 O 0 5 0 0 0 0 -4.0308 3.6079 1.1328 H 0 0 0 0 0 0 -1.5819 3.4745 0.8242 H 0 0 0 0 0 0 -1.9983 -0.6034 -0.5611 H 0 0 0 0 0 0 -5.4707 1.6426 0.6042 H 0 0 0 0 0 0 0.1248 2.2889 -0.2563 H 0 0 0 0 0 0 1.7625 2.7601 -0.9468 H 0 0 0 0 0 0 4.1572 3.1616 -1.3896 H 0 0 0 0 0 0 5.8285 1.3991 -0.8548 H 0 0 0 0 0 0 0.9919 -2.5075 1.4071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03815335 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -64.143 > 9.98709e-05 > 1 $$$$ ZINC03815266 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.6471 1.1763 0.3761 C 0 0 0 0 0 0 -5.2023 1.2179 0.5900 N 0 0 0 0 0 0 -4.7275 2.4564 1.2029 C 0 0 0 0 0 0 -4.3819 0.1883 0.2698 C 0 0 0 0 0 0 -4.8937 -1.1160 0.0803 C 0 0 0 0 0 0 -4.0370 -2.1826 -0.2448 C 0 0 0 0 0 0 -2.6550 -1.9801 -0.3939 C 0 0 0 0 0 0 -2.1349 -0.6779 -0.2159 C 0 0 0 0 0 0 -2.9923 0.3951 0.1187 C 0 0 0 0 0 0 -0.7444 -0.5365 -0.3863 C 0 0 0 0 0 0 0.0299 -1.5865 -0.6896 N 0 0 0 0 0 0 -0.5646 -2.7635 -0.8291 C 0 0 0 0 0 0 -1.8602 -3.0135 -0.7010 N 0 0 0 0 0 0 -0.1417 0.6669 -0.2642 N 0 0 0 0 0 0 1.1189 1.1290 -0.3966 C 0 0 0 0 0 0 1.3279 2.3701 -1.0355 C 0 0 0 0 0 0 2.6300 2.8904 -1.1731 C 0 0 0 0 0 0 3.7324 2.1757 -0.6662 C 0 0 0 0 0 0 3.5315 0.9418 -0.0201 C 0 0 0 0 0 0 2.2300 0.4226 0.1175 C 0 0 0 0 0 0 5.1126 -0.0776 0.7145 Br 0 0 0 0 0 0 -7.1369 0.6206 1.1768 H 0 0 0 0 0 0 -7.0810 2.1768 0.3468 H 0 0 0 0 0 0 -6.8882 0.6980 -0.5743 H 0 0 0 0 0 0 -3.9539 2.2534 1.9450 H 0 0 0 0 0 0 -4.3152 3.1248 0.4460 H 0 0 0 0 0 0 -5.5297 2.9864 1.7183 H 0 0 0 0 0 0 -5.9465 -1.3208 0.1972 H 0 0 0 0 0 0 -4.4327 -3.1764 -0.3801 H 0 0 0 0 0 0 -2.5845 1.3819 0.2555 H 0 0 0 0 0 0 0.0705 -3.6018 -1.0749 H 0 0 0 0 0 0 -0.8245 1.4035 -0.2511 H 0 0 0 0 0 0 0.4954 2.9309 -1.4354 H 0 0 0 0 0 0 2.7837 3.8374 -1.6693 H 0 0 0 0 0 0 4.7329 2.5696 -0.7696 H 0 0 0 0 0 0 2.0941 -0.5245 0.6184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 M END > ZINC03815266 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -104.043 > 9.5388e-05 > 1 $$$$ ZINC03815125 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.0618 -2.9949 0.7253 C 0 0 0 0 0 0 5.9772 -1.6573 0.1503 N 0 0 2 0 0 0 4.6016 -1.2740 -0.1008 C 0 0 2 0 0 0 4.5899 0.0288 -0.9293 C 0 0 0 0 0 0 3.1500 0.5284 -1.1231 C 0 0 1 0 0 0 2.4822 0.6949 0.2688 C 0 0 2 0 0 0 2.5765 -0.6421 1.0423 C 0 0 0 0 0 0 1.0623 1.2523 0.0824 C 0 0 0 0 0 0 0.0708 0.6637 0.6844 N 0 0 0 0 0 0 -1.3185 0.9886 0.4185 C 0 0 2 0 0 0 -1.9518 1.6189 1.6763 C 0 0 0 0 0 0 -3.4534 1.8869 1.4770 C 0 0 0 0 0 0 -4.1998 0.6029 1.0800 C 0 0 0 0 0 0 -3.5650 -0.0383 -0.1637 C 0 0 1 0 0 0 -2.0659 -0.3073 0.0479 C 0 0 0 0 0 0 -4.4918 -1.7543 -0.5574 Br 0 0 0 0 0 0 1.1045 2.3332 -0.8123 N 0 0 0 0 0 0 2.1070 2.5350 -1.7643 C 0 0 0 0 0 0 3.1273 1.7534 -1.9278 N 0 0 0 0 0 0 0.2884 3.5167 -0.5463 C 0 0 0 0 0 0 3.9758 -1.0496 1.1925 N 0 0 2 0 0 0 7.1051 -3.2705 0.8808 H 0 0 0 0 0 0 5.5589 -3.0461 1.6923 H 0 0 0 0 0 0 5.6095 -3.7368 0.0661 H 0 0 0 0 0 0 6.4870 -1.6472 -0.7237 H 0 0 0 0 0 0 4.0793 -2.0653 -0.6441 H 0 0 0 0 0 0 5.1870 0.7998 -0.4392 H 0 0 0 0 0 0 5.0487 -0.1444 -1.9038 H 0 0 0 0 0 0 2.6103 -0.2469 -1.6717 H 0 0 0 0 0 0 3.0381 1.4416 0.8390 H 0 0 0 0 0 0 2.1354 -0.5348 2.0343 H 0 0 0 0 0 0 2.0145 -1.4257 0.5313 H 0 0 0 0 0 0 -1.4404 1.6620 -0.4279 H 0 0 0 0 0 0 -1.4467 2.5462 1.9440 H 0 0 0 0 0 0 -1.8174 0.9486 2.5272 H 0 0 0 0 0 0 -3.5925 2.6463 0.7067 H 0 0 0 0 0 0 -3.8821 2.2949 2.3931 H 0 0 0 0 0 0 -4.1729 -0.1051 1.9098 H 0 0 0 0 0 0 -5.2526 0.8200 0.8947 H 0 0 0 0 0 0 -3.7086 0.6051 -1.0325 H 0 0 0 0 0 0 -1.9368 -1.0493 0.8378 H 0 0 0 0 0 0 -1.6381 -0.7437 -0.8556 H 0 0 0 0 0 0 1.9920 3.4321 -2.3759 H 0 0 0 0 0 0 -0.1142 3.5119 0.4654 H 0 0 0 0 0 0 0.8703 4.4353 -0.6384 H 0 0 0 0 0 0 -0.5417 3.5748 -1.2505 H 0 0 0 0 0 0 4.5048 -0.3414 1.6813 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 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 30 1 0 0 0 7 21 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M END > ZINC03815125 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_21_2_4_26 > 5_S_19_6_4_29 > 6_S_8_5_7_30 > 10_R_9_15_11_33 > 14_S_16_15_13_40 > 32.7342 > 9.54004e-05 > 1 $$$$ ZINC03815328 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.8840 -1.0542 0.9047 C 0 0 0 0 0 0 6.0508 0.0434 0.4210 N 0 0 0 0 0 0 6.7765 1.2717 0.0948 C 0 0 0 0 0 0 4.7058 -0.0587 0.2550 C 0 0 0 0 0 0 4.0098 -1.2081 0.6647 C 0 0 0 0 0 0 2.6244 -1.2559 0.4641 C 0 0 0 0 0 0 1.9881 -0.1554 -0.1430 C 0 0 0 0 0 0 2.7481 0.9522 -0.5112 C 0 0 0 0 0 0 4.0785 0.9861 -0.3148 N 0 0 0 0 0 0 2.1701 2.0205 -1.0752 N 0 0 0 0 0 0 0.8615 1.9735 -1.2556 C 0 0 0 0 0 0 0.0496 0.9769 -0.9461 N 0 0 0 0 0 0 0.6044 -0.1008 -0.3914 C 0 0 0 0 0 0 -0.2179 -1.1314 -0.0896 N 0 0 0 0 0 0 -1.5489 -1.3448 -0.1629 C 0 0 0 0 0 0 -2.0171 -2.6058 -0.5908 C 0 0 0 0 0 0 -3.4000 -2.8668 -0.6591 C 0 0 0 0 0 0 -4.3250 -1.8702 -0.2932 C 0 0 0 0 0 0 -3.8663 -0.6132 0.1426 C 0 0 0 0 0 0 -2.4842 -0.3530 0.2112 C 0 0 0 0 0 0 -5.1937 0.8122 0.6758 Br 0 0 0 0 0 0 6.7023 -1.9569 0.3201 H 0 0 0 0 0 0 7.9490 -0.8330 0.8320 H 0 0 0 0 0 0 6.6588 -1.2679 1.9501 H 0 0 0 0 0 0 6.3030 2.1304 0.5732 H 0 0 0 0 0 0 7.8165 1.2502 0.4197 H 0 0 0 0 0 0 6.7606 1.4412 -0.9826 H 0 0 0 0 0 0 4.5126 -2.0406 1.1335 H 0 0 0 0 0 0 2.0715 -2.1256 0.7832 H 0 0 0 0 0 0 0.4063 2.8424 -1.7075 H 0 0 0 0 0 0 0.2913 -1.9837 0.0581 H 0 0 0 0 0 0 -1.3239 -3.3821 -0.8811 H 0 0 0 0 0 0 -3.7519 -3.8314 -0.9943 H 0 0 0 0 0 0 -5.3864 -2.0647 -0.3445 H 0 0 0 0 0 0 -2.1505 0.6169 0.5494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815328 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -146.011 > 6.7897e-05 > 1 $$$$ ZINC03815136 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.9614 -1.1859 -0.1086 C 0 0 0 0 0 0 6.2012 -0.0211 -0.3917 O 0 0 0 0 0 0 4.8327 -0.0754 -0.2088 C 0 0 0 0 0 0 4.1447 -1.1988 0.2983 C 0 0 0 0 0 0 2.7475 -1.1828 0.4678 C 0 0 0 0 0 0 2.0217 -0.0170 0.1283 C 0 0 0 0 0 0 2.6938 1.1132 -0.3825 C 0 0 0 0 0 0 4.0885 1.0751 -0.5456 C 0 0 0 0 0 0 4.7280 2.1413 -1.0289 N 0 0 0 0 0 0 0.6280 -0.0698 0.3230 C 0 0 0 0 0 0 0.0357 -1.1699 0.8049 N 0 0 0 0 0 0 0.8105 -2.2068 1.0910 C 0 0 0 0 0 0 2.1276 -2.2695 0.9507 N 0 0 0 0 0 0 -0.1598 0.9924 0.0454 N 0 0 0 0 0 0 -1.4737 1.2745 0.1676 C 0 0 0 0 0 0 -1.8578 2.5589 0.6095 C 0 0 0 0 0 0 -3.2211 2.8931 0.7301 C 0 0 0 0 0 0 -4.2111 1.9466 0.4030 C 0 0 0 0 0 0 -3.8367 0.6669 -0.0469 C 0 0 0 0 0 0 -2.4740 0.3338 -0.1680 C 0 0 0 0 0 0 -5.2574 -0.6866 -0.5244 Br 0 0 0 0 0 0 6.8889 -1.4622 0.9441 H 0 0 0 0 0 0 6.6456 -2.0276 -0.7265 H 0 0 0 0 0 0 8.0116 -0.9926 -0.3271 H 0 0 0 0 0 0 4.6578 -2.1038 0.5724 H 0 0 0 0 0 0 2.1518 2.0008 -0.6652 H 0 0 0 0 0 0 4.3444 3.0660 -0.9130 H 0 0 0 0 0 0 5.7388 2.0850 -1.0000 H 0 0 0 0 0 0 0.3198 -3.0871 1.4793 H 0 0 0 0 0 0 0.3948 1.8104 -0.1337 H 0 0 0 0 0 0 -1.1133 3.2974 0.8698 H 0 0 0 0 0 0 -3.5080 3.8756 1.0753 H 0 0 0 0 0 0 -5.2579 2.1973 0.4943 H 0 0 0 0 0 0 -2.2056 -0.6519 -0.5182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC03815136 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -116.594 > 0.000121581 > 1 $$$$ ZINC03815141 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.6719 -2.7271 0.8166 C 0 0 0 0 0 0 4.1781 -1.4185 0.2343 C 0 0 0 0 0 0 5.1001 -0.4423 -0.1946 C 0 0 0 0 0 0 4.6372 0.7703 -0.7399 C 0 0 0 0 0 0 3.2548 1.0107 -0.8569 C 0 0 0 0 0 0 2.3244 0.0413 -0.4249 C 0 0 0 0 0 0 2.7938 -1.1755 0.1135 C 0 0 0 0 0 0 0.9981 0.2349 -0.5381 N 0 0 0 0 0 0 0.1315 1.2308 -0.2794 C 0 0 0 0 0 0 -1.2157 0.8796 -0.0740 C 0 0 0 0 0 0 -2.0853 1.9644 0.2041 C 0 0 0 0 0 0 -3.4284 1.6000 0.4073 C 0 0 0 0 0 0 -3.8520 0.3216 0.3444 N 0 0 0 0 0 0 -2.9409 -0.6096 0.0779 C 0 0 0 0 0 0 -1.6465 -0.4005 -0.1326 N 0 0 0 0 0 0 -3.3790 -1.9235 0.0144 N 0 0 0 0 0 0 -4.7746 -2.2865 0.2500 C 0 0 0 0 0 0 -2.4787 -3.0303 -0.3010 C 0 0 0 0 0 0 -1.6404 3.2365 0.2677 N 0 0 0 0 0 0 -0.3387 3.4344 0.0598 C 0 0 0 0 0 0 0.5706 2.5014 -0.2086 N 0 0 0 0 0 0 4.7561 -3.4796 0.0323 H 0 0 0 0 0 0 5.6507 -2.6035 1.2811 H 0 0 0 0 0 0 3.9843 -3.0978 1.5774 H 0 0 0 0 0 0 6.1630 -0.6184 -0.1102 H 0 0 0 0 0 0 5.3414 1.5186 -1.0716 H 0 0 0 0 0 0 2.9146 1.9430 -1.2830 H 0 0 0 0 0 0 2.0928 -1.9290 0.4418 H 0 0 0 0 0 0 0.4371 -0.6111 -0.4997 H 0 0 0 0 0 0 -4.1740 2.3493 0.6257 H 0 0 0 0 0 0 -5.4138 -1.8181 -0.4994 H 0 0 0 0 0 0 -5.0938 -1.9316 1.2307 H 0 0 0 0 0 0 -4.9447 -3.3621 0.2136 H 0 0 0 0 0 0 -1.9892 -2.8533 -1.2596 H 0 0 0 0 0 0 -1.7036 -3.1098 0.4620 H 0 0 0 0 0 0 -2.9920 -3.9895 -0.3615 H 0 0 0 0 0 0 0.0135 4.4541 0.1142 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 M END > ZINC03815141 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -116.367 > 0.00013583 > 1 $$$$ ZINC03815033 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.1046 3.4219 0.2869 C 0 0 0 0 0 0 5.2750 1.9714 0.2846 N 0 0 0 0 0 0 5.8512 1.5461 1.5598 C 0 0 0 0 0 0 4.0334 1.2994 -0.1025 C 0 0 1 0 0 0 4.2553 -0.1990 -0.4154 C 0 0 0 0 0 0 2.9294 -0.8302 -0.8667 C 0 0 2 0 0 0 1.8605 -0.6165 0.2236 C 0 0 1 0 0 0 1.7452 0.9036 0.4916 C 0 0 0 0 0 0 0.5343 -1.2630 -0.2427 C 0 0 1 0 0 0 0.8009 -2.6548 -0.5713 N 0 0 1 0 0 0 1.8031 -2.7861 -1.6173 C 0 0 0 0 0 0 3.0684 -2.2614 -1.1252 N 0 0 1 0 0 0 -0.4330 -1.2743 0.8474 N 0 0 2 0 0 0 -1.7803 -1.6556 0.4350 C 0 0 1 0 0 0 -2.5485 -2.0870 1.6984 C 0 0 0 0 0 0 -4.0074 -2.4481 1.3746 C 0 0 0 0 0 0 -4.7266 -1.2854 0.6732 C 0 0 0 0 0 0 -3.9607 -0.8512 -0.5858 C 0 0 2 0 0 0 -2.5040 -0.4842 -0.2654 C 0 0 0 0 0 0 -4.8690 0.7253 -1.3919 Br 0 0 0 0 0 0 3.0256 1.4548 0.9411 N 0 0 1 0 0 0 4.3922 3.7404 1.0498 H 0 0 0 0 0 0 6.0537 3.9235 0.4788 H 0 0 0 0 0 0 4.7399 3.7704 -0.6800 H 0 0 0 0 0 0 6.0591 0.4770 1.5716 H 0 0 0 0 0 0 6.8008 2.0544 1.7316 H 0 0 0 0 0 0 5.1957 1.7794 2.3997 H 0 0 0 0 0 0 3.6711 1.7806 -1.0141 H 0 0 0 0 0 0 4.6338 -0.7358 0.4542 H 0 0 0 0 0 0 5.0075 -0.3008 -1.1987 H 0 0 0 0 0 0 2.6091 -0.3374 -1.7866 H 0 0 0 0 0 0 2.1875 -1.1096 1.1419 H 0 0 0 0 0 0 1.4057 1.4290 -0.4025 H 0 0 0 0 0 0 1.0019 1.0898 1.2666 H 0 0 0 0 0 0 0.1518 -0.7343 -1.1170 H 0 0 0 0 0 0 1.1445 -3.1188 0.2576 H 0 0 0 0 0 0 1.9226 -3.8430 -1.8612 H 0 0 0 0 0 0 1.4848 -2.2768 -2.5295 H 0 0 0 0 0 0 3.7984 -2.4218 -1.8092 H 0 0 0 0 0 0 -0.4674 -0.3682 1.2935 H 0 0 0 0 0 0 -1.7333 -2.5110 -0.2417 H 0 0 0 0 0 0 -2.0544 -2.9447 2.1576 H 0 0 0 0 0 0 -2.5334 -1.2883 2.4414 H 0 0 0 0 0 0 -4.0307 -3.3328 0.7369 H 0 0 0 0 0 0 -4.5362 -2.7146 2.2903 H 0 0 0 0 0 0 -5.7445 -1.5765 0.4108 H 0 0 0 0 0 0 -4.8143 -0.4421 1.3598 H 0 0 0 0 0 0 -3.9838 -1.6491 -1.3299 H 0 0 0 0 0 0 -2.4896 0.4009 0.3720 H 0 0 0 0 0 0 -1.9986 -0.2099 -1.1913 H 0 0 0 0 0 0 3.3389 0.9394 1.7504 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 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 32 1 0 0 0 8 21 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 51 1 0 0 0 M END > ZINC03815033 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_21_5_28 > 6_R_12_7_5_31 > 7_R_9_6_8_32 > 9_R_10_13_7_35 > 14_S_13_19_15_41 > 18_R_20_19_17_48 > 21.0614 > 8.09764e-05 > 1 $$$$ ZINC00116727 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.2568 3.4617 0.2964 C 0 0 0 0 0 0 -3.0894 2.3224 0.1429 O 0 0 0 0 0 0 -2.5052 1.0769 0.0611 C 0 0 0 0 0 0 -1.1051 0.8670 0.0763 C 0 0 0 0 0 0 -0.5765 -0.4405 -0.0121 C 0 0 0 0 0 0 -1.4433 -1.5526 -0.1063 C 0 0 0 0 0 0 -2.8320 -1.3350 -0.1234 C 0 0 0 0 0 0 -3.3751 -0.0318 -0.0428 C 0 0 0 0 0 0 -4.7298 0.2319 -0.0559 O 0 0 0 0 0 0 -5.6324 -0.8586 -0.1574 C 0 0 0 0 0 0 -0.9659 -2.8036 -0.1802 N 0 0 0 0 0 0 0.3513 -2.9530 -0.1580 C 0 0 0 0 0 0 1.2529 -1.9855 -0.0739 N 0 0 0 0 0 0 0.8043 -0.7254 -0.0050 C 0 0 0 0 0 0 1.7224 0.2639 0.0580 N 0 0 0 0 0 0 3.0688 0.3320 0.0630 C 0 0 0 0 0 0 3.8558 -0.5670 0.8163 C 0 0 0 0 0 0 5.2596 -0.4533 0.8219 C 0 0 0 0 0 0 5.8878 0.5645 0.0794 C 0 0 0 0 0 0 5.1088 1.4687 -0.6673 C 0 0 0 0 0 0 3.7047 1.3547 -0.6727 C 0 0 0 0 0 0 -1.5941 3.5899 -0.5603 H 0 0 0 0 0 0 -2.8800 4.3533 0.3655 H 0 0 0 0 0 0 -1.6643 3.4034 1.2104 H 0 0 0 0 0 0 -0.4324 1.7022 0.1641 H 0 0 0 0 0 0 -3.4572 -2.2076 -0.1991 H 0 0 0 0 0 0 -5.5313 -1.5393 0.6889 H 0 0 0 0 0 0 -6.6544 -0.4801 -0.1554 H 0 0 0 0 0 0 -5.4871 -1.4107 -1.0869 H 0 0 0 0 0 0 0.7276 -3.9637 -0.2154 H 0 0 0 0 0 0 1.3012 1.1573 -0.1179 H 0 0 0 0 0 0 3.3871 -1.3514 1.3927 H 0 0 0 0 0 0 5.8519 -1.1498 1.3969 H 0 0 0 0 0 0 6.9651 0.6503 0.0827 H 0 0 0 0 0 0 5.5885 2.2500 -1.2384 H 0 0 0 0 0 0 3.1260 2.0561 -1.2553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00116727 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -92.0692 > 4.22967e-05 > 1 $$$$ ZINC03815406 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.3987 -2.8725 -0.5981 C 0 0 0 0 0 0 -2.0206 -2.5903 -0.5182 C 0 0 0 0 0 0 -1.5756 -1.3142 -0.1108 C 0 0 0 0 0 0 -2.5294 -0.3285 0.2309 C 0 0 0 0 0 0 -3.9067 -0.6098 0.1506 C 0 0 0 0 0 0 -4.3422 -1.8818 -0.2646 C 0 0 0 0 0 0 -5.2604 0.8075 0.6375 Br 0 0 0 0 0 0 -0.2490 -1.0811 -0.0268 N 0 0 0 0 0 0 0.5687 -0.0526 -0.3420 C 0 0 0 0 0 0 1.9634 -0.1404 -0.1444 C 0 0 0 0 0 0 2.6051 -1.2718 0.4105 C 0 0 0 0 0 0 4.0035 -1.2721 0.5706 C 0 0 0 0 0 0 4.7702 -0.1502 0.1834 C 0 0 0 0 0 0 4.1106 0.9707 -0.3637 C 0 0 0 0 0 0 2.7186 0.9930 -0.5310 C 0 0 0 0 0 0 2.1300 2.0782 -1.0507 N 0 0 0 0 0 0 0.8111 2.0502 -1.1853 C 0 0 0 0 0 0 0.0076 1.0472 -0.8598 N 0 0 0 0 0 0 6.2368 -0.1457 0.3487 N 0 3 0 0 0 0 6.7672 -1.1431 0.8266 O 0 0 0 0 0 0 6.8535 0.8554 -0.0012 O 0 5 0 0 0 0 -3.7327 -3.8489 -0.9172 H 0 0 0 0 0 0 -1.3129 -3.3625 -0.7832 H 0 0 0 0 0 0 -2.2140 0.6525 0.5542 H 0 0 0 0 0 0 -5.4000 -2.0926 -0.3249 H 0 0 0 0 0 0 0.2769 -1.9185 0.1478 H 0 0 0 0 0 0 2.0439 -2.1382 0.7249 H 0 0 0 0 0 0 4.4971 -2.1365 0.9966 H 0 0 0 0 0 0 4.6820 1.8369 -0.6616 H 0 0 0 0 0 0 0.3451 2.9304 -1.6033 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03815406 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -93.3817 > 9.88217e-05 > 1 $$$$ ZINC00020363 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.4144 -3.0268 0.2521 C 0 0 0 0 0 0 4.2078 -2.3083 -0.1491 N 0 0 0 0 0 0 3.1610 -3.1492 -0.7308 C 0 0 0 0 0 0 4.0509 -0.9761 0.0266 C 0 0 0 0 0 0 5.1229 -0.1570 0.4389 C 0 0 0 0 0 0 4.9060 1.2243 0.6127 C 0 0 0 0 0 0 3.6278 1.7611 0.3725 C 0 0 0 0 0 0 2.6149 0.8547 -0.0436 C 0 0 0 0 0 0 2.8225 -0.4746 -0.2089 N 0 0 0 0 0 0 1.3530 1.4388 -0.2723 C 0 0 0 0 0 0 1.1154 2.7514 -0.1010 N 0 0 0 0 0 0 2.1434 3.4970 0.2910 C 0 0 0 0 0 0 3.3822 3.0746 0.5340 N 0 0 0 0 0 0 0.3469 0.6312 -0.6605 N 0 0 0 0 0 0 -0.9988 0.6680 -0.6283 C 0 0 0 0 0 0 -1.7162 1.8128 -1.0402 C 0 0 0 0 0 0 -3.1246 1.8205 -1.0113 C 0 0 0 0 0 0 -3.8266 0.6803 -0.5754 C 0 0 0 0 0 0 -3.1180 -0.4665 -0.1715 C 0 0 0 0 0 0 -1.7096 -0.4737 -0.2008 C 0 0 0 0 0 0 -4.1225 -2.1050 0.4487 Br 0 0 0 0 0 0 5.6957 -2.7638 1.2726 H 0 0 0 0 0 0 5.2812 -4.1087 0.2262 H 0 0 0 0 0 0 6.2434 -2.7756 -0.4105 H 0 0 0 0 0 0 2.7666 -2.6938 -1.6405 H 0 0 0 0 0 0 3.5205 -4.1432 -0.9972 H 0 0 0 0 0 0 2.3361 -3.2630 -0.0265 H 0 0 0 0 0 0 6.1052 -0.5619 0.6177 H 0 0 0 0 0 0 5.7068 1.8753 0.9275 H 0 0 0 0 0 0 1.9540 4.5518 0.4259 H 0 0 0 0 0 0 0.7577 -0.2976 -0.6705 H 0 0 0 0 0 0 -1.1894 2.6925 -1.3817 H 0 0 0 0 0 0 -3.6637 2.7022 -1.3249 H 0 0 0 0 0 0 -4.9065 0.6810 -0.5513 H 0 0 0 0 0 0 -1.1859 -1.3638 0.1144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC00020363 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -76.2132 > 7.85268e-05 > 1 $$$$ ZINC02391785 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 7.0895 -1.2239 -0.1938 C 0 0 0 0 0 0 6.1777 -0.1088 -0.3945 N 0 0 0 0 0 0 4.8471 -0.1009 -0.1796 C 0 0 0 0 0 0 4.1661 -1.2123 0.3444 C 0 0 0 0 0 0 2.7678 -1.1900 0.5169 C 0 0 0 0 0 0 2.0471 -0.0241 0.1584 C 0 0 0 0 0 0 2.7241 1.1005 -0.3629 C 0 0 0 0 0 0 4.1207 1.0620 -0.5167 C 0 0 0 0 0 0 4.7752 2.1428 -0.9592 N 0 0 0 0 0 0 0.6525 -0.0693 0.3509 C 0 0 0 0 0 0 0.0535 -1.1603 0.8445 N 0 0 0 0 0 0 0.8225 -2.1968 1.1470 C 0 0 0 0 0 0 2.1392 -2.2674 1.0119 N 0 0 0 0 0 0 -0.1310 0.9925 0.0586 N 0 0 0 0 0 0 -1.4466 1.2743 0.1633 C 0 0 0 0 0 0 -1.8373 2.5591 0.5978 C 0 0 0 0 0 0 -3.2024 2.8925 0.6998 C 0 0 0 0 0 0 -4.1872 1.9446 0.3613 C 0 0 0 0 0 0 -3.8060 0.6644 -0.0812 C 0 0 0 0 0 0 -2.4415 0.3320 -0.1836 C 0 0 0 0 0 0 -5.2192 -0.6910 -0.5752 Br 0 0 0 0 0 0 7.1091 -1.5219 0.8554 H 0 0 0 0 0 0 6.7869 -2.0835 -0.7935 H 0 0 0 0 0 0 8.1022 -0.9447 -0.4863 H 0 0 0 0 0 0 6.4503 0.5918 -1.0724 H 0 0 0 0 0 0 4.6946 -2.1100 0.6146 H 0 0 0 0 0 0 2.1836 1.9891 -0.6444 H 0 0 0 0 0 0 4.2788 3.0200 -0.9594 H 0 0 0 0 0 0 5.7086 2.2223 -0.5796 H 0 0 0 0 0 0 0.3264 -3.0698 1.5449 H 0 0 0 0 0 0 0.4249 1.8100 -0.1166 H 0 0 0 0 0 0 -1.0970 3.2986 0.8670 H 0 0 0 0 0 0 -3.4947 3.8752 1.0397 H 0 0 0 0 0 0 -5.2353 2.1946 0.4383 H 0 0 0 0 0 0 -2.1676 -0.6543 -0.5279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC02391785 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -125.203 > 0.000121879 > 1 $$$$ ZINC03815357 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.6199 -3.2451 -0.5475 C 0 0 0 0 0 0 -1.2619 -2.8798 -0.4620 C 0 0 0 0 0 0 -0.8978 -1.5595 -0.1209 C 0 0 0 0 0 0 -1.9118 -0.6130 0.1490 C 0 0 0 0 0 0 -3.2693 -0.9773 0.0631 C 0 0 0 0 0 0 -3.6245 -2.2937 -0.2859 C 0 0 0 0 0 0 -4.7934 0.4690 0.4671 I 0 0 0 0 0 0 0.4111 -1.2461 -0.0277 N 0 0 0 0 0 0 1.1769 -0.1909 -0.3819 C 0 0 0 0 0 0 2.5705 -0.1920 -0.1574 C 0 0 0 0 0 0 3.2616 -1.2574 0.4648 C 0 0 0 0 0 0 4.6546 -1.1732 0.6476 C 0 0 0 0 0 0 5.3670 -0.0318 0.2165 C 0 0 0 0 0 0 4.6586 1.0226 -0.3977 C 0 0 0 0 0 0 3.2709 0.9603 -0.5888 C 0 0 0 0 0 0 2.6350 1.9845 -1.1727 N 0 0 0 0 0 0 1.3224 1.8773 -1.3275 C 0 0 0 0 0 0 0.5679 0.8498 -0.9642 N 0 0 0 0 0 0 6.8278 0.0613 0.4054 N 0 3 0 0 0 0 7.4019 -0.8804 0.9422 O 0 0 0 0 0 0 7.3963 1.0760 0.0153 O 0 5 0 0 0 0 -2.8916 -4.2554 -0.8158 H 0 0 0 0 0 0 -0.5068 -3.6235 -0.6712 H 0 0 0 0 0 0 -1.6568 0.4007 0.4209 H 0 0 0 0 0 0 -4.6668 -2.5701 -0.3517 H 0 0 0 0 0 0 0.9778 -2.0429 0.1998 H 0 0 0 0 0 0 2.7418 -2.1365 0.8135 H 0 0 0 0 0 0 5.1856 -1.9871 1.1251 H 0 0 0 0 0 0 5.1881 1.9027 -0.7300 H 0 0 0 0 0 0 0.8177 2.7086 -1.7974 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03815357 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -94.681 > 7.65752e-05 > 1 $$$$ ZINC03815080 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.4466 1.1955 0.6064 C 0 0 0 0 0 0 -4.9955 1.2704 0.4472 N 0 0 0 0 0 0 -4.4214 2.6029 0.6405 C 0 0 0 0 0 0 -4.2316 0.1875 0.1642 C 0 0 0 0 0 0 -4.7909 -1.0893 -0.0865 C 0 0 0 0 0 0 -4.0511 -2.1751 -0.3682 N 0 0 0 0 0 0 -2.7121 -2.0085 -0.4053 C 0 0 0 0 0 0 -2.1521 -0.7165 -0.1491 C 0 0 0 0 0 0 -2.9010 0.3750 0.1305 N 0 0 0 0 0 0 -0.7480 -0.6637 -0.2134 C 0 0 0 0 0 0 0.0305 -1.7083 -0.4990 N 0 0 0 0 0 0 -0.6196 -2.8535 -0.7177 C 0 0 0 0 0 0 -1.9379 -3.0631 -0.6859 N 0 0 0 0 0 0 -0.1510 0.5254 0.0129 N 0 0 0 0 0 0 1.0669 1.0628 -0.1976 C 0 0 0 0 0 0 1.1526 2.3841 -0.6856 C 0 0 0 0 0 0 2.4089 2.9834 -0.9036 C 0 0 0 0 0 0 3.5893 2.2665 -0.6285 C 0 0 0 0 0 0 3.5120 0.9517 -0.1329 C 0 0 0 0 0 0 2.2561 0.3534 0.0850 C 0 0 0 0 0 0 5.2057 -0.0721 0.2699 Br 0 0 0 0 0 0 -6.7142 0.4387 1.3453 H 0 0 0 0 0 0 -6.8800 2.1376 0.9436 H 0 0 0 0 0 0 -6.9219 0.9356 -0.3405 H 0 0 0 0 0 0 -3.7881 2.8718 -0.2061 H 0 0 0 0 0 0 -5.1786 3.3811 0.7379 H 0 0 0 0 0 0 -3.8053 2.6209 1.5406 H 0 0 0 0 0 0 -5.8564 -1.2567 -0.0677 H 0 0 0 0 0 0 -0.0059 -3.7125 -0.9480 H 0 0 0 0 0 0 -0.8926 1.2019 0.1477 H 0 0 0 0 0 0 0.2569 2.9479 -0.9042 H 0 0 0 0 0 0 2.4669 3.9932 -1.2824 H 0 0 0 0 0 0 4.5552 2.7209 -0.7938 H 0 0 0 0 0 0 2.2172 -0.6541 0.4714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC03815080 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -42.6931 > 7.03421e-05 > 1 $$$$ ZINC03813428 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.1528 2.4361 -0.2119 C 0 0 0 0 0 0 -1.7073 1.9757 -0.4594 C 0 0 0 0 0 0 -1.3299 0.8031 0.4687 C 0 0 1 0 0 0 -2.3151 -0.3645 0.2894 C 0 0 0 0 0 0 -3.7656 0.0860 0.5414 C 0 0 1 0 0 0 -4.1451 1.2712 -0.3683 C 0 0 0 0 0 0 -4.7260 -1.0552 0.3991 N 0 3 0 0 0 0 -5.3443 -1.4016 1.3985 O 0 0 0 0 0 0 -4.8397 -1.5733 -0.7064 O 0 5 0 0 0 0 0.0055 0.3133 0.1530 N 0 0 2 0 0 0 1.0665 0.7442 1.0588 C 0 0 1 0 0 0 2.3750 -0.0569 0.8584 C 0 0 1 0 0 0 2.2014 -1.5872 0.9575 C 0 0 0 0 0 0 4.2242 -1.9708 -0.3575 C 0 0 2 0 0 0 4.3821 -0.4514 -0.6077 C 0 0 0 0 0 0 3.0587 0.3212 -0.4646 C 0 0 2 0 0 0 3.2810 1.7671 -0.4864 N 0 0 1 0 0 0 2.0120 2.4720 -0.3993 C 0 0 0 0 0 0 1.3645 2.1597 0.8708 N 0 0 1 0 0 0 3.5684 -2.6462 -1.4498 N 0 0 0 0 0 0 3.4970 -2.2709 0.8670 N 0 0 1 0 0 0 -3.4111 3.2386 -0.9040 H 0 0 0 0 0 0 -3.2361 2.8566 0.7913 H 0 0 0 0 0 0 -1.6006 1.6777 -1.5039 H 0 0 0 0 0 0 -1.0353 2.8207 -0.3120 H 0 0 0 0 0 0 -1.3713 1.1282 1.5103 H 0 0 0 0 0 0 -2.0644 -1.1764 0.9736 H 0 0 0 0 0 0 -2.2349 -0.7764 -0.7180 H 0 0 0 0 0 0 -3.8628 0.3941 1.5833 H 0 0 0 0 0 0 -4.1631 0.9428 -1.4088 H 0 0 0 0 0 0 -5.1568 1.6055 -0.1357 H 0 0 0 0 0 0 0.2605 0.4202 -0.8196 H 0 0 0 0 0 0 0.7283 0.5919 2.0855 H 0 0 0 0 0 0 3.0394 0.2360 1.6740 H 0 0 0 0 0 0 1.7300 -1.8457 1.9061 H 0 0 0 0 0 0 1.5324 -1.9451 0.1744 H 0 0 0 0 0 0 5.2198 -2.4109 -0.2724 H 0 0 0 0 0 0 5.1072 -0.0598 0.1069 H 0 0 0 0 0 0 4.8151 -0.2763 -1.5940 H 0 0 0 0 0 0 2.4110 0.0477 -1.2982 H 0 0 0 0 0 0 3.8662 2.0444 0.2890 H 0 0 0 0 0 0 2.1989 3.5458 -0.4520 H 0 0 0 0 0 0 1.3699 2.2181 -1.2447 H 0 0 0 0 0 0 0.5315 2.7179 0.9977 H 0 0 0 0 0 0 3.5044 -3.6281 -1.2210 H 0 0 0 0 0 0 2.6174 -2.3224 -1.5280 H 0 0 0 0 0 0 4.0671 -1.9856 1.6547 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 21 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03813428 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_10_4_2_26 > 5_R_7_4_6_29 > 11_R_19_10_12_33 > 12_S_11_16_13_34 > 14_R_21_20_15_37 > 16_S_17_12_15_40 > 25.2539 > 8.92155e-05 > 1 $$$$ ZINC03815079 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.4281 -1.2351 -0.4051 C 0 0 0 0 0 0 -4.9676 -1.2829 -0.4145 N 0 0 0 0 0 0 -4.3767 -2.5772 -0.7467 C 0 0 0 0 0 0 -4.1947 -0.1662 -0.1359 C 0 0 0 0 0 0 -4.8382 0.9692 0.1190 N 0 0 0 0 0 0 -4.0895 2.0570 0.3908 C 0 0 0 0 0 0 -2.6837 2.0228 0.4113 C 0 0 0 0 0 0 -2.1210 0.7544 0.1206 C 0 0 0 0 0 0 -2.8770 -0.3335 -0.1476 N 0 0 0 0 0 0 -0.7151 0.7065 0.1376 C 0 0 0 0 0 0 0.0471 1.7788 0.4205 N 0 0 0 0 0 0 -0.5939 2.9166 0.6770 C 0 0 0 0 0 0 -1.9148 3.0967 0.6863 N 0 0 0 0 0 0 -0.1314 -0.4776 -0.1236 N 0 0 0 0 0 0 1.0602 -1.0520 0.1266 C 0 0 0 0 0 0 1.0921 -2.3897 0.5742 C 0 0 0 0 0 0 2.3228 -3.0246 0.8336 C 0 0 0 0 0 0 3.5306 -2.3264 0.6414 C 0 0 0 0 0 0 3.5065 -0.9947 0.1871 C 0 0 0 0 0 0 2.2762 -0.3608 -0.0725 C 0 0 0 0 0 0 5.2396 0.0031 -0.0955 Br 0 0 0 0 0 0 -6.7841 -0.5491 -1.1746 H 0 0 0 0 0 0 -6.7855 -0.8709 0.5589 H 0 0 0 0 0 0 -6.8851 -2.2083 -0.5827 H 0 0 0 0 0 0 -3.7052 -2.4746 -1.6001 H 0 0 0 0 0 0 -3.7940 -2.9489 0.0968 H 0 0 0 0 0 0 -5.1225 -3.3303 -0.9996 H 0 0 0 0 0 0 -4.6204 2.9737 0.5983 H 0 0 0 0 0 0 0.0171 3.7788 0.9009 H 0 0 0 0 0 0 -0.9107 -1.1176 -0.2540 H 0 0 0 0 0 0 0.1743 -2.9393 0.7281 H 0 0 0 0 0 0 2.3400 -4.0474 1.1803 H 0 0 0 0 0 0 4.4770 -2.8083 0.8388 H 0 0 0 0 0 0 2.2777 0.6594 -0.4263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC03815079 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -113.914 > 9.02557e-05 > 1 $$$$ ZINC00118594 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.2028 -2.3845 -0.4547 C 0 0 0 0 0 0 5.3852 -1.7631 -0.0140 C 0 0 0 0 0 0 5.3559 -0.4181 0.3996 C 0 0 0 0 0 0 4.1594 0.3240 0.3837 C 0 0 0 0 0 0 2.9714 -0.3100 -0.0558 C 0 0 0 0 0 0 2.9948 -1.6615 -0.4781 C 0 0 0 0 0 0 1.8068 0.4852 -0.0458 C 0 0 0 0 0 0 1.8382 1.7639 0.3527 N 0 0 0 0 0 0 3.0076 2.2521 0.7428 C 0 0 0 0 0 0 4.1631 1.6041 0.7806 N 0 0 0 0 0 0 0.6126 -0.0216 -0.4248 N 0 0 0 0 0 0 -0.6542 0.4384 -0.4800 C 0 0 0 0 0 0 -0.9517 1.7264 -0.9767 C 0 0 0 0 0 0 -2.2843 2.1757 -1.0400 C 0 0 0 0 0 0 -3.3316 1.3358 -0.6151 C 0 0 0 0 0 0 -3.0489 0.0408 -0.1297 C 0 0 0 0 0 0 -1.7097 -0.3996 -0.0647 C 0 0 0 0 0 0 -4.1659 -0.8806 0.3359 C 0 0 0 0 0 0 -5.3493 -0.4928 -0.1413 F 0 0 0 0 0 0 -3.9335 -2.1270 -0.0776 F 0 0 0 0 0 0 -4.2161 -0.8734 1.6670 F 0 0 0 0 0 0 4.2252 -3.4174 -0.7778 H 0 0 0 0 0 0 6.3140 -2.3152 0.0046 H 0 0 0 0 0 0 6.2581 0.0685 0.7367 H 0 0 0 0 0 0 2.1020 -2.1548 -0.8291 H 0 0 0 0 0 0 3.0191 3.2835 1.0630 H 0 0 0 0 0 0 0.6702 -1.0210 -0.5080 H 0 0 0 0 0 0 -0.1567 2.3803 -1.3069 H 0 0 0 0 0 0 -2.5001 3.1661 -1.4133 H 0 0 0 0 0 0 -4.3528 1.6856 -0.6608 H 0 0 0 0 0 0 -1.5093 -1.3887 0.3195 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC00118594 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.9875 > 0.000127249 > 1 $$$$ ZINC03815027 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.7826 2.4834 -1.1244 C 0 0 0 0 0 0 5.2235 1.1891 -0.6069 N 0 0 0 0 0 0 6.6758 1.0464 -0.5132 C 0 0 0 0 0 0 4.3662 0.1930 -0.2674 C 0 0 0 0 0 0 2.9898 0.4313 -0.0927 C 0 0 0 0 0 0 2.1404 -0.6347 0.2631 C 0 0 0 0 0 0 2.6701 -1.9112 0.4208 C 0 0 0 0 0 0 3.9805 -2.1528 0.2601 N 0 0 0 0 0 0 4.7954 -1.1374 -0.0695 C 0 0 0 0 0 0 1.8855 -2.9437 0.7411 N 0 0 0 0 0 0 0.5957 -2.6956 0.8927 C 0 0 0 0 0 0 -0.0087 -1.5259 0.7702 N 0 0 0 0 0 0 0.7586 -0.4806 0.4603 C 0 0 0 0 0 0 0.1476 0.7214 0.3542 N 0 0 0 0 0 0 -1.1294 1.1534 0.4264 C 0 0 0 0 0 0 -1.4037 2.3686 1.0902 C 0 0 0 0 0 0 -2.7231 2.8572 1.1655 C 0 0 0 0 0 0 -3.7772 2.1369 0.5714 C 0 0 0 0 0 0 -3.5109 0.9290 -0.0995 C 0 0 0 0 0 0 -2.1921 0.4414 -0.1751 C 0 0 0 0 0 0 -5.0219 -0.0986 -0.9592 Br 0 0 0 0 0 0 4.4198 3.1177 -0.3146 H 0 0 0 0 0 0 5.5892 3.0174 -1.6291 H 0 0 0 0 0 0 3.9819 2.3612 -1.8553 H 0 0 0 0 0 0 7.0588 0.4574 -1.3480 H 0 0 0 0 0 0 7.1828 2.0124 -0.5272 H 0 0 0 0 0 0 6.9636 0.5543 0.4170 H 0 0 0 0 0 0 2.5898 1.4225 -0.2272 H 0 0 0 0 0 0 5.8310 -1.4162 -0.1906 H 0 0 0 0 0 0 -0.0308 -3.5377 1.1473 H 0 0 0 0 0 0 0.8024 1.4807 0.4072 H 0 0 0 0 0 0 -0.6100 2.9336 1.5573 H 0 0 0 0 0 0 -2.9275 3.7840 1.6812 H 0 0 0 0 0 0 -4.7908 2.5065 0.6270 H 0 0 0 0 0 0 -2.0064 -0.4867 -0.6955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815027 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -135.855 > 5.78235e-05 > 1 $$$$ ZINC03813434 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.1126 1.1885 -1.1427 C 0 0 0 0 0 0 -4.6901 0.8531 -1.2356 N 0 0 0 0 0 0 -4.1593 1.5548 -2.4024 C 0 0 0 0 0 0 -3.9772 1.1883 0.0057 C 0 0 2 0 0 0 -2.4620 0.8715 -0.0522 C 0 0 0 0 0 0 -2.2027 -0.6436 -0.0855 C 0 0 2 0 0 0 -2.8981 -1.3246 1.1022 C 0 0 1 0 0 0 -4.3959 -0.9861 1.0963 C 0 0 0 0 0 0 -2.6804 -2.7614 1.0296 N 0 0 2 0 0 0 -1.2618 -3.1078 1.0165 C 0 0 0 0 0 0 -0.6273 -2.5038 -0.1501 N 0 0 1 0 0 0 -0.7197 -1.0535 -0.2058 C 0 0 2 0 0 0 0.1304 -0.5112 0.8460 N 0 0 1 0 0 0 0.9101 0.6427 0.4172 C 0 0 1 0 0 0 1.3272 1.4294 1.6739 C 0 0 0 0 0 0 2.2247 2.6253 1.3149 C 0 0 0 0 0 0 3.4601 2.1761 0.5185 C 0 0 0 0 0 0 3.0463 1.3857 -0.7322 C 0 0 2 0 0 0 2.1566 0.1859 -0.3717 C 0 0 0 0 0 0 4.6812 0.7346 -1.6610 Br 0 0 0 0 0 0 -4.5937 0.4677 1.1277 N 0 0 1 0 0 0 -6.2600 2.2488 -0.9335 H 0 0 0 0 0 0 -6.6314 0.9481 -2.0714 H 0 0 0 0 0 0 -6.6085 0.6193 -0.3557 H 0 0 0 0 0 0 -3.1522 1.2210 -2.6485 H 0 0 0 0 0 0 -4.7677 1.3509 -3.2847 H 0 0 0 0 0 0 -4.1412 2.6346 -2.2473 H 0 0 0 0 0 0 -4.0920 2.2621 0.1702 H 0 0 0 0 0 0 -1.9711 1.3636 -0.8893 H 0 0 0 0 0 0 -1.9917 1.2927 0.8360 H 0 0 0 0 0 0 -2.6882 -1.0110 -0.9922 H 0 0 0 0 0 0 -2.4624 -0.9515 2.0297 H 0 0 0 0 0 0 -4.8735 -1.4081 0.2105 H 0 0 0 0 0 0 -4.8842 -1.4467 1.9559 H 0 0 0 0 0 0 -3.1081 -3.1135 0.1782 H 0 0 0 0 0 0 -1.1392 -4.1908 0.9667 H 0 0 0 0 0 0 -0.7695 -2.7781 1.9335 H 0 0 0 0 0 0 0.3506 -2.7628 -0.1702 H 0 0 0 0 0 0 -0.3468 -0.7533 -1.1865 H 0 0 0 0 0 0 -0.4675 -0.2588 1.6202 H 0 0 0 0 0 0 0.2993 1.2938 -0.2096 H 0 0 0 0 0 0 1.8647 0.7741 2.3620 H 0 0 0 0 0 0 0.4464 1.7861 2.2093 H 0 0 0 0 0 0 1.6554 3.3495 0.7310 H 0 0 0 0 0 0 2.5381 3.1404 2.2237 H 0 0 0 0 0 0 4.0603 3.0412 0.2339 H 0 0 0 0 0 0 4.0961 1.5545 1.1508 H 0 0 0 0 0 0 2.5229 2.0383 -1.4321 H 0 0 0 0 0 0 2.7310 -0.5246 0.2249 H 0 0 0 0 0 0 1.8729 -0.3396 -1.2837 H 0 0 0 0 0 0 -4.2066 0.8204 1.9961 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 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 32 1 0 0 0 8 21 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 51 1 0 0 0 M END > ZINC03813434 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_2_21_5_28 > 6_R_12_7_5_31 > 7_S_9_8_6_32 > 12_S_11_13_6_39 > 14_S_13_19_15_41 > 18_R_20_19_17_48 > -23.4859 > 9.00643e-05 > 1 $$$$ ZINC03815393 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.3079 -2.3108 -0.6126 C 0 0 0 0 0 0 -2.9105 -2.1408 -0.5575 C 0 0 0 0 0 0 -2.3562 -0.9441 -0.0547 C 0 0 0 0 0 0 -3.2200 0.0749 0.4072 C 0 0 0 0 0 0 -4.6172 -0.0940 0.3521 C 0 0 0 0 0 0 -5.1618 -1.2872 -0.1587 C 0 0 0 0 0 0 -5.6635 1.1569 0.9151 Cl 0 0 0 0 0 0 -1.0136 -0.8201 0.0027 N 0 0 0 0 0 0 -0.1267 0.1679 -0.2489 C 0 0 0 0 0 0 1.2617 -0.0434 -0.1088 C 0 0 0 0 0 0 1.8275 -1.2660 0.3213 C 0 0 0 0 0 0 3.2254 -1.3872 0.4318 C 0 0 0 0 0 0 4.0671 -0.2965 0.1186 C 0 0 0 0 0 0 3.4830 0.9164 -0.3040 C 0 0 0 0 0 0 2.0930 1.0597 -0.4200 C 0 0 0 0 0 0 1.5776 2.2292 -0.8210 N 0 0 0 0 0 0 0.2574 2.3139 -0.9114 C 0 0 0 0 0 0 -0.6133 1.3497 -0.6477 N 0 0 0 0 0 0 5.5335 -0.4186 0.2323 N 0 3 0 0 0 0 5.9967 -1.4927 0.6015 O 0 0 0 0 0 0 6.2173 0.5603 -0.0491 O 0 5 0 0 0 0 -4.7258 -3.2262 -1.0049 H 0 0 0 0 0 0 -2.2728 -2.9363 -0.9152 H 0 0 0 0 0 0 -2.8180 0.9953 0.8044 H 0 0 0 0 0 0 -6.2339 -1.4141 -0.2003 H 0 0 0 0 0 0 -0.5508 -1.7074 0.0842 H 0 0 0 0 0 0 1.2086 -2.1121 0.5774 H 0 0 0 0 0 0 3.6609 -2.3218 0.7623 H 0 0 0 0 0 0 4.1124 1.7600 -0.5442 H 0 0 0 0 0 0 -0.1492 3.2612 -1.2335 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03815393 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -93.5315 > 0.000111918 > 1 $$$$ ZINC03815187 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.8612 -1.0354 1.1240 C 0 0 0 0 0 0 6.1339 -0.0346 0.3474 N 0 0 0 0 0 0 6.9826 0.9902 -0.2561 C 0 0 0 0 0 0 4.7827 -0.0484 0.2039 C 0 0 0 0 0 0 4.0317 -1.2049 0.5115 C 0 0 0 0 0 0 2.6321 -1.2186 0.3607 C 0 0 0 0 0 0 1.9595 -0.0657 -0.1044 C 0 0 0 0 0 0 2.6918 1.1056 -0.4113 C 0 0 0 0 0 0 4.0918 1.0938 -0.2550 C 0 0 0 0 0 0 2.0742 2.2163 -0.8457 N 0 0 0 0 0 0 0.7555 2.1695 -0.9716 C 0 0 0 0 0 0 -0.0263 1.1297 -0.7163 N 0 0 0 0 0 0 0.5627 0.0072 -0.2847 C 0 0 0 0 0 0 -0.2299 -1.0598 -0.0412 N 0 0 0 0 0 0 -1.5492 -1.3221 -0.1484 C 0 0 0 0 0 0 -1.9578 -2.5776 -0.6473 C 0 0 0 0 0 0 -3.3274 -2.8906 -0.7541 C 0 0 0 0 0 0 -4.2986 -1.9518 -0.3561 C 0 0 0 0 0 0 -3.8993 -0.7011 0.1504 C 0 0 0 0 0 0 -2.5304 -0.3891 0.2575 C 0 0 0 0 0 0 -5.2932 0.6406 0.7295 Br 0 0 0 0 0 0 6.9608 -1.9608 0.5555 H 0 0 0 0 0 0 7.8622 -0.6954 1.3925 H 0 0 0 0 0 0 6.3398 -1.2565 2.0564 H 0 0 0 0 0 0 6.9354 1.9131 0.3231 H 0 0 0 0 0 0 8.0262 0.6780 -0.3097 H 0 0 0 0 0 0 6.6620 1.2069 -1.2761 H 0 0 0 0 0 0 4.5199 -2.1035 0.8599 H 0 0 0 0 0 0 2.0940 -2.1182 0.6127 H 0 0 0 0 0 0 4.6148 2.0051 -0.4882 H 0 0 0 0 0 0 0.2684 3.0684 -1.3199 H 0 0 0 0 0 0 0.3225 -1.8905 0.0738 H 0 0 0 0 0 0 -1.2278 -3.3092 -0.9625 H 0 0 0 0 0 0 -3.6333 -3.8506 -1.1432 H 0 0 0 0 0 0 -5.3500 -2.1862 -0.4366 H 0 0 0 0 0 0 -2.2422 0.5744 0.6509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 M END > ZINC03815187 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.2046 > 8.91939e-05 > 1 $$$$ ZINC03815190 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 8.4029 -0.3258 0.7322 C 0 0 0 0 0 0 6.9457 -0.7931 0.7506 C 0 0 0 0 0 0 6.0543 0.2292 0.2266 N 0 0 0 0 0 0 4.7147 0.1525 0.0989 C 0 0 0 0 0 0 4.0014 -1.0014 0.4834 C 0 0 0 0 0 0 2.6019 -1.0540 0.3382 C 0 0 0 0 0 0 1.9031 0.0532 -0.1979 C 0 0 0 0 0 0 2.6076 1.2199 -0.5818 C 0 0 0 0 0 0 4.0098 1.2498 -0.4283 C 0 0 0 0 0 0 1.9649 2.2860 -1.0853 N 0 0 0 0 0 0 0.6473 2.2009 -1.2041 C 0 0 0 0 0 0 -0.1101 1.1623 -0.8796 N 0 0 0 0 0 0 0.5046 0.0833 -0.3782 C 0 0 0 0 0 0 -0.2634 -0.9832 -0.0642 N 0 0 0 0 0 0 -1.5763 -1.2820 -0.1517 C 0 0 0 0 0 0 -1.9561 -2.5766 -0.5664 C 0 0 0 0 0 0 -3.3182 -2.9272 -0.6501 C 0 0 0 0 0 0 -4.3106 -1.9868 -0.3130 C 0 0 0 0 0 0 -3.9400 -0.6968 0.1097 C 0 0 0 0 0 0 -2.5787 -0.3472 0.1938 C 0 0 0 0 0 0 -5.3642 0.6479 0.6018 Br 0 0 0 0 0 0 8.5431 0.5658 1.3443 H 0 0 0 0 0 0 9.0599 -1.1012 1.1273 H 0 0 0 0 0 0 8.7358 -0.0990 -0.2812 H 0 0 0 0 0 0 6.8422 -1.7017 0.1553 H 0 0 0 0 0 0 6.6504 -1.0403 1.7716 H 0 0 0 0 0 0 6.4992 1.0879 -0.0651 H 0 0 0 0 0 0 4.5174 -1.8567 0.8962 H 0 0 0 0 0 0 2.0838 -1.9462 0.6510 H 0 0 0 0 0 0 4.5224 2.1483 -0.7295 H 0 0 0 0 0 0 0.1391 3.0639 -1.6083 H 0 0 0 0 0 0 0.3079 -1.7918 0.1042 H 0 0 0 0 0 0 -1.2096 -3.3105 -0.8340 H 0 0 0 0 0 0 -3.6021 -3.9174 -0.9749 H 0 0 0 0 0 0 -5.3564 -2.2500 -0.3761 H 0 0 0 0 0 0 -2.3126 0.6465 0.5228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 M END > ZINC03815190 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.3549 > 6.9327e-05 > 1 $$$$ ZINC00600292 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.1363 3.1259 -0.9891 C 0 0 0 0 0 0 4.7638 1.8880 -0.6919 O 0 0 0 0 0 0 3.9809 0.8163 -0.3206 C 0 0 0 0 0 0 2.5757 0.8908 -0.1649 C 0 0 0 0 0 0 1.8371 -0.2507 0.2197 C 0 0 0 0 0 0 2.4951 -1.4815 0.4423 C 0 0 0 0 0 0 3.8908 -1.5458 0.2882 C 0 0 0 0 0 0 4.6440 -0.4099 -0.0891 C 0 0 0 0 0 0 6.0143 -0.4234 -0.2525 O 0 0 0 0 0 0 6.7120 -1.6398 -0.0332 C 0 0 0 0 0 0 1.8137 -2.5807 0.7970 N 0 0 0 0 0 0 0.4992 -2.4663 0.9261 C 0 0 0 0 0 0 -0.2172 -1.3657 0.7454 N 0 0 0 0 0 0 0.4387 -0.2519 0.3961 C 0 0 0 0 0 0 -0.2908 0.8740 0.2328 N 0 0 0 0 0 0 -1.5974 1.1946 0.3366 C 0 0 0 0 0 0 -1.9546 2.4228 0.9337 C 0 0 0 0 0 0 -3.3090 2.7961 1.0400 C 0 0 0 0 0 0 -4.3161 1.9463 0.5435 C 0 0 0 0 0 0 -3.9678 0.7242 -0.0608 C 0 0 0 0 0 0 -2.6141 0.3518 -0.1674 C 0 0 0 0 0 0 -5.4124 -0.4897 -0.7806 Br 0 0 0 0 0 0 4.8954 3.8491 -1.2870 H 0 0 0 0 0 0 3.4325 3.0286 -1.8169 H 0 0 0 0 0 0 3.6207 3.5312 -0.1176 H 0 0 0 0 0 0 2.0585 1.8166 -0.3471 H 0 0 0 0 0 0 4.3539 -2.5001 0.4698 H 0 0 0 0 0 0 6.5913 -1.9887 0.9932 H 0 0 0 0 0 0 6.3819 -2.4181 -0.7225 H 0 0 0 0 0 0 7.7764 -1.4789 -0.2035 H 0 0 0 0 0 0 -0.0417 -3.3572 1.2094 H 0 0 0 0 0 0 0.3023 1.6836 0.2022 H 0 0 0 0 0 0 -1.1971 3.0862 1.3255 H 0 0 0 0 0 0 -3.5760 3.7340 1.5044 H 0 0 0 0 0 0 -5.3561 2.2273 0.6232 H 0 0 0 0 0 0 -2.3652 -0.5887 -0.6363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC00600292 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -88.8252 > 6.38342e-05 > 1 $$$$ ZINC03815041 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.9333 -2.2007 -1.3659 C 0 0 0 0 0 0 2.4631 -2.3286 -1.7983 C 0 0 0 0 0 0 1.5024 -2.0106 -0.6364 C 0 0 1 0 0 0 1.7990 -0.6056 -0.0652 C 0 0 0 0 0 0 3.2670 -0.4894 0.3720 C 0 0 1 0 0 0 4.2252 -0.8081 -0.7852 C 0 0 0 0 0 0 3.6140 1.3606 1.0176 Br 0 0 0 0 0 0 0.1399 -2.0974 -1.1473 N 0 0 2 0 0 0 -0.8410 -2.1965 -0.0786 C 0 0 1 0 0 0 -2.0284 -1.2497 -0.3260 C 0 0 2 0 0 0 -1.6466 0.2356 -0.2885 C 0 0 0 0 0 0 -2.8855 1.1249 -0.4875 C 0 0 2 0 0 0 -4.2999 -0.5866 0.5545 C 0 0 0 0 0 0 -3.0745 -1.4838 0.7778 C 0 0 1 0 0 0 -3.4441 -2.8957 0.8193 N 0 0 2 0 0 0 -2.2905 -3.7856 0.9669 C 0 0 0 0 0 0 -1.3556 -3.5544 -0.1283 N 0 0 1 0 0 0 -2.5177 2.5177 -0.3135 N 0 0 1 0 0 0 -3.5563 3.5001 -0.6552 C 0 0 0 0 0 0 -2.9838 4.9129 -0.5275 C 0 0 0 0 0 0 -1.8164 4.8896 -1.3093 O 0 0 0 0 0 0 -3.9085 0.8251 0.5108 N 0 0 2 0 0 0 4.1639 -2.9641 -0.6217 H 0 0 0 0 0 0 4.5885 -2.3917 -2.2165 H 0 0 0 0 0 0 2.2757 -1.6490 -2.6318 H 0 0 0 0 0 0 2.2840 -3.3369 -2.1736 H 0 0 0 0 0 0 1.6406 -2.7645 0.1417 H 0 0 0 0 0 0 1.5846 0.1531 -0.8195 H 0 0 0 0 0 0 1.1572 -0.3829 0.7866 H 0 0 0 0 0 0 3.4569 -1.1598 1.2112 H 0 0 0 0 0 0 5.2592 -0.7516 -0.4425 H 0 0 0 0 0 0 4.1180 -0.0554 -1.5679 H 0 0 0 0 0 0 0.0847 -2.9336 -1.7069 H 0 0 0 0 0 0 -0.4018 -2.0027 0.9026 H 0 0 0 0 0 0 -2.4705 -1.4599 -1.3013 H 0 0 0 0 0 0 -1.1606 0.4641 0.6607 H 0 0 0 0 0 0 -0.9159 0.4476 -1.0700 H 0 0 0 0 0 0 -3.2784 0.9613 -1.4938 H 0 0 0 0 0 0 -4.8009 -0.8619 -0.3747 H 0 0 0 0 0 0 -5.0224 -0.7447 1.3567 H 0 0 0 0 0 0 -2.6279 -1.2150 1.7373 H 0 0 0 0 0 0 -4.0088 -3.1440 0.0139 H 0 0 0 0 0 0 -1.7916 -3.6199 1.9242 H 0 0 0 0 0 0 -2.6114 -4.8286 0.9569 H 0 0 0 0 0 0 -1.8492 -3.7087 -0.9939 H 0 0 0 0 0 0 -2.2006 2.6602 0.6430 H 0 0 0 0 0 0 -3.9098 3.3381 -1.6752 H 0 0 0 0 0 0 -4.4234 3.4006 -0.0008 H 0 0 0 0 0 0 -3.6783 5.6706 -0.8932 H 0 0 0 0 0 0 -2.7354 5.1506 0.5080 H 0 0 0 0 0 0 -1.5187 3.9852 -1.2448 H 0 0 0 0 0 0 -4.7383 1.3756 0.3172 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 22 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 M END > ZINC03815041 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_27 > 5_R_7_4_6_30 > 9_R_17_8_10_34 > 10_R_9_14_11_35 > 12_S_18_22_11_38 > 14_S_15_13_10_41 > -36.8032 > 6.39556e-05 > 1 $$$$ ZINC03815212 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.5229 2.8249 0.9791 C 0 0 0 0 0 0 -2.1780 2.4094 0.9200 C 0 0 0 0 0 0 -1.8401 1.1632 0.3496 C 0 0 0 0 0 0 -2.8663 0.3451 -0.1758 C 0 0 0 0 0 0 -4.2106 0.7596 -0.1162 C 0 0 0 0 0 0 -4.5399 1.9995 0.4620 C 0 0 0 0 0 0 -5.6682 -0.4200 -0.8659 Br 0 0 0 0 0 0 -0.5406 0.8027 0.2914 N 0 0 0 0 0 0 0.1456 -0.3468 0.4743 C 0 0 0 0 0 0 1.5472 -0.3939 0.3249 C 0 0 0 0 0 0 2.3333 0.7240 -0.0479 C 0 0 0 0 0 0 3.7360 0.6140 -0.1860 C 0 0 0 0 0 0 4.3463 -0.6399 0.0736 C 0 0 0 0 0 0 3.5548 -1.7487 0.4369 C 0 0 0 0 0 0 2.1583 -1.6474 0.5623 C 0 0 0 0 0 0 1.4351 -2.7206 0.9054 N 0 0 0 0 0 0 0.1220 -2.5633 1.0092 C 0 0 0 0 0 0 -0.5516 -1.4383 0.8120 N 0 0 0 0 0 0 6.0589 -0.8716 0.0023 Cl 0 0 0 0 0 0 4.5098 1.8078 -0.5851 N 0 3 0 0 0 0 4.1564 2.8841 -0.1131 O 0 0 0 0 0 0 5.4107 1.6826 -1.4056 O 0 5 0 0 0 0 -3.7753 3.7769 1.4228 H 0 0 0 0 0 0 -1.4137 3.0560 1.3266 H 0 0 0 0 0 0 -2.6334 -0.6085 -0.6259 H 0 0 0 0 0 0 -5.5727 2.3131 0.5054 H 0 0 0 0 0 0 0.0699 1.6003 0.2781 H 0 0 0 0 0 0 1.8775 1.6814 -0.2486 H 0 0 0 0 0 0 4.0243 -2.7006 0.6307 H 0 0 0 0 0 0 -0.4544 -3.4346 1.2834 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03815212 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -68.4638 > 0.000131736 > 1 $$$$ ZINC03815031 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.1724 0.1496 -0.5620 C 0 0 0 0 0 0 6.0747 0.9859 -0.2308 O 0 0 0 0 0 0 4.8143 0.4311 -0.1646 C 0 0 0 0 0 0 4.5535 -0.9402 -0.4041 C 0 0 0 0 0 0 3.2359 -1.4341 -0.3179 C 0 0 0 0 0 0 2.9355 -2.7924 -0.5421 C 0 0 0 0 0 0 1.6786 -3.2808 -0.4608 N 0 0 0 0 0 0 0.6608 -2.4644 -0.1662 N 0 0 0 0 0 0 0.8667 -1.1445 0.0603 C 0 0 0 0 0 0 2.1641 -0.5714 0.0014 C 0 0 0 0 0 0 2.4237 0.7978 0.2489 C 0 0 0 0 0 0 3.7464 1.3013 0.1667 C 0 0 0 0 0 0 4.0704 2.6218 0.3962 O 0 0 0 0 0 0 3.0417 3.5279 0.7634 C 0 0 0 0 0 0 -0.2127 -0.3798 0.3263 N 0 0 0 0 0 0 -1.5354 -0.6100 0.4532 C 0 0 0 0 0 0 -2.0241 -1.7225 1.1739 C 0 0 0 0 0 0 -3.4105 -1.9314 1.3099 C 0 0 0 0 0 0 -4.3198 -1.0247 0.7322 C 0 0 0 0 0 0 -3.8397 0.0900 0.0203 C 0 0 0 0 0 0 -2.4531 0.2985 -0.1161 C 0 0 0 0 0 0 -5.1401 1.3972 -0.8033 Br 0 0 0 0 0 0 7.3062 -0.6433 0.1750 H 0 0 0 0 0 0 7.0537 -0.2907 -1.5528 H 0 0 0 0 0 0 8.0855 0.7446 -0.5739 H 0 0 0 0 0 0 5.3422 -1.6311 -0.6529 H 0 0 0 0 0 0 3.7110 -3.5031 -0.7878 H 0 0 0 0 0 0 1.6101 1.4464 0.5162 H 0 0 0 0 0 0 2.5621 3.2301 1.6968 H 0 0 0 0 0 0 3.4735 4.5168 0.9169 H 0 0 0 0 0 0 2.2891 3.6161 -0.0212 H 0 0 0 0 0 0 0.0081 0.5926 0.2090 H 0 0 0 0 0 0 -1.3378 -2.4266 1.6234 H 0 0 0 0 0 0 -3.7733 -2.7893 1.8566 H 0 0 0 0 0 0 -5.3838 -1.1812 0.8329 H 0 0 0 0 0 0 -2.1100 1.1586 -0.6707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815031 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 20.8187 > 9.79102e-05 > 1 $$$$ ZINC03815045 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.7650 1.8515 -1.2942 C 0 0 0 0 0 0 -3.2753 1.7366 -1.6564 C 0 0 0 0 0 0 -2.4081 1.4967 -0.4064 C 0 0 1 0 0 0 -2.8954 0.2473 0.3597 C 0 0 0 0 0 0 -4.3840 0.3676 0.7183 C 0 0 1 0 0 0 -5.2496 0.6110 -0.5274 C 0 0 0 0 0 0 -4.9771 -1.3099 1.6095 Br 0 0 0 0 0 0 -1.0276 1.3356 -0.8498 N 0 0 1 0 0 0 -0.0461 1.5621 0.2028 C 0 0 1 0 0 0 1.3498 1.0667 -0.2453 C 0 0 2 0 0 0 1.4565 -0.4732 -0.3365 C 0 0 0 0 0 0 3.8176 -0.4608 0.1613 C 0 0 2 0 0 0 3.7896 1.0766 0.3109 C 0 0 0 0 0 0 2.4021 1.5471 0.7690 C 0 0 1 0 0 0 2.3295 3.0016 0.8895 N 0 0 1 0 0 0 1.0136 3.3795 1.3825 C 0 0 0 0 0 0 0.0161 3.0023 0.3939 N 0 0 1 0 0 0 5.0977 -0.8802 -0.3827 N 0 0 1 0 0 0 5.3347 -2.3311 -0.4125 C 0 0 0 0 0 0 6.7543 -2.6060 -0.9131 C 0 0 0 0 0 0 7.5726 -1.8073 -0.0965 O 0 0 0 0 0 0 2.7913 -0.8905 -0.7778 N 0 0 1 0 0 0 -4.9244 2.7440 -0.6875 H 0 0 0 0 0 0 -5.3581 1.9847 -2.1995 H 0 0 0 0 0 0 -2.9517 2.6477 -2.1621 H 0 0 0 0 0 0 -3.1416 0.9234 -2.3713 H 0 0 0 0 0 0 -2.4886 2.3751 0.2372 H 0 0 0 0 0 0 -2.7452 -0.6465 -0.2473 H 0 0 0 0 0 0 -2.3227 0.1022 1.2755 H 0 0 0 0 0 0 -4.5257 1.1787 1.4346 H 0 0 0 0 0 0 -6.2949 0.7315 -0.2398 H 0 0 0 0 0 0 -5.2082 -0.2617 -1.1808 H 0 0 0 0 0 0 -0.9033 0.4225 -1.2636 H 0 0 0 0 0 0 -0.3304 1.0711 1.1345 H 0 0 0 0 0 0 1.5808 1.4915 -1.2250 H 0 0 0 0 0 0 0.7249 -0.8520 -1.0502 H 0 0 0 0 0 0 1.2232 -0.9286 0.6272 H 0 0 0 0 0 0 3.6478 -0.9240 1.1361 H 0 0 0 0 0 0 4.0450 1.5540 -0.6368 H 0 0 0 0 0 0 4.5476 1.3885 1.0305 H 0 0 0 0 0 0 2.1921 1.1060 1.7449 H 0 0 0 0 0 0 3.0482 3.3383 1.5187 H 0 0 0 0 0 0 0.9795 4.4612 1.5228 H 0 0 0 0 0 0 0.7994 2.9198 2.3497 H 0 0 0 0 0 0 0.2718 3.4253 -0.4874 H 0 0 0 0 0 0 5.2018 -0.4884 -1.3166 H 0 0 0 0 0 0 5.2092 -2.7555 0.5854 H 0 0 0 0 0 0 4.6178 -2.8350 -1.0623 H 0 0 0 0 0 0 7.0247 -3.6590 -0.8207 H 0 0 0 0 0 0 6.8718 -2.3151 -1.9581 H 0 0 0 0 0 0 7.0118 -1.0687 0.1282 H 0 0 0 0 0 0 2.8007 -1.8983 -0.8488 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 22 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 22 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 M END > ZINC03815045 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_27 > 5_R_7_4_6_30 > 9_R_17_8_10_34 > 10_R_9_14_11_35 > 12_S_18_22_13_38 > 14_R_15_10_13_41 > 12.0415 > 7.35078e-05 > 1 $$$$ ZINC03815292 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.7410 -0.8294 0.8590 C 0 0 0 0 0 0 5.8848 -0.3360 -0.2126 N 0 0 0 0 0 0 6.5193 -0.3135 -1.5272 C 0 0 0 0 0 0 4.5379 -0.2384 -0.0653 C 0 0 0 0 0 0 3.8326 -1.2467 0.6137 C 0 0 0 0 0 0 2.4359 -1.1829 0.7776 C 0 0 0 0 0 0 1.7295 -0.0727 0.2567 C 0 0 0 0 0 0 2.4215 0.9549 -0.4186 C 0 0 0 0 0 0 3.8158 0.8728 -0.5709 C 0 0 0 0 0 0 4.4655 1.8786 -1.1608 N 0 0 0 0 0 0 0.3348 -0.0713 0.4520 C 0 0 0 0 0 0 -0.2767 -1.0712 1.0995 N 0 0 0 0 0 0 0.4798 -2.0631 1.5479 C 0 0 0 0 0 0 1.7954 -2.1694 1.4236 N 0 0 0 0 0 0 -0.4347 0.9463 0.0063 N 0 0 0 0 0 0 -1.7423 1.2705 0.0836 C 0 0 0 0 0 0 -2.0989 2.6174 0.3098 C 0 0 0 0 0 0 -3.4549 2.9941 0.3771 C 0 0 0 0 0 0 -4.4648 2.0269 0.2118 C 0 0 0 0 0 0 -4.1178 0.6835 -0.0231 C 0 0 0 0 0 0 -2.7625 0.3078 -0.0910 C 0 0 0 0 0 0 -5.5672 -0.7011 -0.2691 Br 0 0 0 0 0 0 6.8326 -1.9152 0.8102 H 0 0 0 0 0 0 7.7406 -0.3989 0.7873 H 0 0 0 0 0 0 6.3349 -0.5637 1.8362 H 0 0 0 0 0 0 5.7774 -0.2771 -2.3271 H 0 0 0 0 0 0 7.1686 0.5568 -1.6268 H 0 0 0 0 0 0 7.1234 -1.2084 -1.6821 H 0 0 0 0 0 0 4.3494 -2.1057 1.0051 H 0 0 0 0 0 0 1.8962 1.8026 -0.8270 H 0 0 0 0 0 0 4.1510 2.8128 -0.9536 H 0 0 0 0 0 0 5.4633 1.7573 -1.0294 H 0 0 0 0 0 0 -0.0262 -2.8628 2.0684 H 0 0 0 0 0 0 0.1336 1.7117 -0.3098 H 0 0 0 0 0 0 -1.3388 3.3735 0.4435 H 0 0 0 0 0 0 -3.7207 4.0254 0.5571 H 0 0 0 0 0 0 -5.5060 2.3101 0.2631 H 0 0 0 0 0 0 -2.5154 -0.7272 -0.2758 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 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC03815292 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -115.847 > 8.97842e-05 > 1 $$$$ ZINC00601499 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.9180 1.9590 -0.0737 C 0 0 0 0 0 0 -6.4044 1.8890 -0.2362 C 0 0 0 0 0 0 -5.8042 2.8891 -0.6191 O 0 0 0 0 0 0 -5.8436 0.7047 0.0681 N 0 0 0 0 0 0 -4.4802 0.3080 0.0183 C 0 0 0 0 0 0 -4.2171 -1.0064 0.4547 C 0 0 0 0 0 0 -2.9007 -1.5057 0.4482 C 0 0 0 0 0 0 -1.8704 -0.6621 -0.0026 C 0 0 0 0 0 0 -2.2158 0.6337 -0.4274 C 0 0 0 0 0 0 -3.4772 1.0994 -0.4147 N 0 0 0 0 0 0 -0.5642 -1.1911 0.0037 C 0 0 0 0 0 0 -0.3333 -2.4436 0.4212 N 0 0 0 0 0 0 -1.3746 -3.1563 0.8279 C 0 0 0 0 0 0 -2.6390 -2.7566 0.8631 N 0 0 0 0 0 0 0.5067 -0.4690 -0.3976 N 0 0 0 0 0 0 1.8384 -0.6824 -0.4606 C 0 0 0 0 0 0 2.3722 -1.9035 -0.9311 C 0 0 0 0 0 0 3.7661 -2.0920 -1.0069 C 0 0 0 0 0 0 4.6392 -1.0579 -0.6190 C 0 0 0 0 0 0 4.1156 0.1639 -0.1580 C 0 0 0 0 0 0 2.7214 0.3525 -0.0829 C 0 0 0 0 0 0 5.3648 1.6513 0.3939 Br 0 0 0 0 0 0 -8.4088 1.2299 -0.7183 H 0 0 0 0 0 0 -8.2035 1.7687 0.9608 H 0 0 0 0 0 0 -8.2818 2.9501 -0.3473 H 0 0 0 0 0 0 -6.4853 -0.0038 0.3784 H 0 0 0 0 0 0 -5.0104 -1.6507 0.8015 H 0 0 0 0 0 0 -1.4667 1.3237 -0.7869 H 0 0 0 0 0 0 -1.1739 -4.1632 1.1619 H 0 0 0 0 0 0 0.2793 0.5031 -0.5237 H 0 0 0 0 0 0 1.7149 -2.7061 -1.2343 H 0 0 0 0 0 0 4.1632 -3.0314 -1.3625 H 0 0 0 0 0 0 5.7089 -1.1976 -0.6745 H 0 0 0 0 0 0 2.3460 1.2989 0.2766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC00601499 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -108.341 > 6.14006e-05 > 1 $$$$ ZINC03815206 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.0384 3.4751 -0.4748 C 0 0 0 0 0 0 -3.8166 2.3417 -0.1211 O 0 0 0 0 0 0 -3.2016 1.1102 -0.0581 C 0 0 0 0 0 0 -1.8275 0.9081 -0.3326 C 0 0 0 0 0 0 -1.2732 -0.3838 -0.2459 C 0 0 0 0 0 0 -2.0663 -1.4898 0.1115 C 0 0 0 0 0 0 -3.4296 -1.2831 0.3827 C 0 0 0 0 0 0 -4.0088 0.0062 0.3022 C 0 0 0 0 0 0 -5.3408 0.2602 0.5587 O 0 0 0 0 0 0 -6.1801 -0.8237 0.9261 C 0 0 0 0 0 0 -1.5377 -2.7200 0.1938 N 0 0 0 0 0 0 -0.2454 -2.8519 -0.0744 C 0 0 0 0 0 0 0.5905 -1.8839 -0.4199 N 0 0 0 0 0 0 0.0829 -0.6401 -0.5063 C 0 0 0 0 0 0 0.9265 0.3926 -0.8677 O 0 0 0 0 0 0 2.2900 0.2343 -0.8099 C 0 0 0 0 0 0 3.0195 -0.0098 -1.9920 C 0 0 0 0 0 0 4.4199 -0.1557 -1.9419 C 0 0 0 0 0 0 5.0948 -0.0511 -0.7096 C 0 0 0 0 0 0 4.3701 0.2014 0.4712 C 0 0 0 0 0 0 2.9705 0.3482 0.4211 C 0 0 0 0 0 0 5.1976 0.3348 1.9786 Cl 0 0 0 0 0 0 -2.6166 3.3733 -1.4756 H 0 0 0 0 0 0 -3.6744 4.3602 -0.4750 H 0 0 0 0 0 0 -2.2352 3.6478 0.2427 H 0 0 0 0 0 0 -1.1846 1.7284 -0.6101 H 0 0 0 0 0 0 -4.0067 -2.1501 0.6530 H 0 0 0 0 0 0 -6.2297 -1.5744 0.1363 H 0 0 0 0 0 0 -5.8433 -1.2922 1.8517 H 0 0 0 0 0 0 -7.1916 -0.4539 1.0931 H 0 0 0 0 0 0 0.1666 -3.8480 -0.0050 H 0 0 0 0 0 0 2.5014 -0.0929 -2.9365 H 0 0 0 0 0 0 4.9757 -0.3495 -2.8477 H 0 0 0 0 0 0 6.1684 -0.1639 -0.6675 H 0 0 0 0 0 0 2.4197 0.5414 1.3293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC03815206 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -79.2736 > 0.000106127 > 1 $$$$ ZINC01386818 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.7844 3.3931 -0.5129 C 0 0 0 0 0 0 3.5531 2.2163 -0.3165 O 0 0 0 0 0 0 2.9001 1.0155 -0.1406 C 0 0 0 0 0 0 1.4906 0.8915 -0.0914 C 0 0 0 0 0 0 0.8899 -0.3741 0.0929 C 0 0 0 0 0 0 1.6925 -1.5304 0.2192 C 0 0 0 0 0 0 3.0911 -1.3978 0.1721 C 0 0 0 0 0 0 3.7066 -0.1368 -0.0045 C 0 0 0 0 0 0 5.0738 0.0438 -0.0569 O 0 0 0 0 0 0 5.9139 -1.0929 0.0716 C 0 0 0 0 0 0 1.1447 -2.7434 0.3835 N 0 0 0 0 0 0 -0.1788 -2.8132 0.4186 C 0 0 0 0 0 0 -1.0242 -1.7977 0.3133 N 0 0 0 0 0 0 -0.5040 -0.5743 0.1539 C 0 0 0 0 0 0 -1.3667 0.4624 0.0682 N 0 0 0 0 0 0 -2.7089 0.6006 0.1016 C 0 0 0 0 0 0 -3.2657 1.6863 0.8113 C 0 0 0 0 0 0 -4.6619 1.8719 0.8490 C 0 0 0 0 0 0 -5.5112 0.9764 0.1709 C 0 0 0 0 0 0 -4.9641 -0.1037 -0.5459 C 0 0 0 0 0 0 -3.5685 -0.2888 -0.5831 C 0 0 0 0 0 0 -5.7817 -0.9600 -1.2029 F 0 0 0 0 0 0 3.4563 4.2388 -0.6596 H 0 0 0 0 0 0 2.1550 3.3159 -1.4005 H 0 0 0 0 0 0 2.1637 3.6139 0.3563 H 0 0 0 0 0 0 0.8657 1.7604 -0.2029 H 0 0 0 0 0 0 3.6663 -2.3015 0.2752 H 0 0 0 0 0 0 5.7753 -1.5837 1.0358 H 0 0 0 0 0 0 5.7374 -1.8112 -0.7301 H 0 0 0 0 0 0 6.9555 -0.7785 0.0088 H 0 0 0 0 0 0 -0.6115 -3.7942 0.5487 H 0 0 0 0 0 0 -0.8879 1.3373 0.1833 H 0 0 0 0 0 0 -2.6314 2.3816 1.3419 H 0 0 0 0 0 0 -5.0823 2.7006 1.3996 H 0 0 0 0 0 0 -6.5824 1.1131 0.1964 H 0 0 0 0 0 0 -3.1664 -1.1219 -1.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC01386818 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -88.2897 > 0.000169728 > 1 $$$$ ZINC00009851 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.6544 3.4663 -0.2762 C 0 0 0 0 0 0 3.4839 2.3231 -0.1357 O 0 0 0 0 0 0 2.8963 1.0787 -0.0611 C 0 0 0 0 0 0 1.4957 0.8725 -0.0795 C 0 0 0 0 0 0 0.9637 -0.4340 0.0013 C 0 0 0 0 0 0 1.8276 -1.5487 0.0916 C 0 0 0 0 0 0 3.2167 -1.3349 0.1115 C 0 0 0 0 0 0 3.7633 -0.0327 0.0382 C 0 0 0 0 0 0 5.1185 0.2275 0.0544 O 0 0 0 0 0 0 6.0183 -0.8655 0.1539 C 0 0 0 0 0 0 1.3465 -2.7987 0.1586 N 0 0 0 0 0 0 0.0292 -2.9447 0.1342 C 0 0 0 0 0 0 -0.8702 -1.9747 0.0526 N 0 0 0 0 0 0 -0.4178 -0.7155 -0.0094 C 0 0 0 0 0 0 -1.3337 0.2762 -0.0696 N 0 0 0 0 0 0 -2.6794 0.3479 -0.0628 C 0 0 0 0 0 0 -3.4746 -0.5515 -0.8066 C 0 0 0 0 0 0 -4.8778 -0.4372 -0.7995 C 0 0 0 0 0 0 -5.4950 0.5848 -0.0529 C 0 0 0 0 0 0 -4.7084 1.4895 0.6828 C 0 0 0 0 0 0 -3.3053 1.3737 0.6761 C 0 0 0 0 0 0 -6.8519 0.7080 -0.0373 O 0 0 0 0 0 0 3.2800 4.3568 -0.3370 H 0 0 0 0 0 0 2.0604 3.4192 -1.1899 H 0 0 0 0 0 0 1.9932 3.5876 0.5828 H 0 0 0 0 0 0 0.8257 1.7103 -0.1639 H 0 0 0 0 0 0 3.8397 -2.2093 0.1838 H 0 0 0 0 0 0 7.0412 -0.4894 0.1558 H 0 0 0 0 0 0 5.8695 -1.4209 1.0808 H 0 0 0 0 0 0 5.9177 -1.5427 -0.6953 H 0 0 0 0 0 0 -0.3496 -3.9548 0.1863 H 0 0 0 0 0 0 -0.9079 1.1678 0.1064 H 0 0 0 0 0 0 -3.0124 -1.3375 -1.3857 H 0 0 0 0 0 0 -5.4653 -1.1394 -1.3713 H 0 0 0 0 0 0 -5.1829 2.2731 1.2551 H 0 0 0 0 0 0 -2.7220 2.0767 1.2517 H 0 0 0 0 0 0 -7.2991 0.0444 -0.5390 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00009851 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -102.489 > 0.000101884 > 1 $$$$ ZINC03815362 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.6519 2.6704 -0.8816 C 0 0 0 0 0 0 3.6320 1.7487 -0.4654 C 0 0 0 0 0 0 3.2512 0.5094 0.0926 C 0 0 0 0 0 0 1.8807 0.1996 0.2179 C 0 0 0 0 0 0 0.8917 1.1139 -0.2064 C 0 0 0 0 0 0 1.2862 2.3552 -0.7481 C 0 0 0 0 0 0 -0.4236 0.8448 -0.0791 N 0 0 0 0 0 0 -1.2098 -0.2337 -0.2923 C 0 0 0 0 0 0 -2.6024 -0.1730 -0.0957 C 0 0 0 0 0 0 -3.2749 0.9828 0.3590 C 0 0 0 0 0 0 -4.6706 0.9566 0.5251 C 0 0 0 0 0 0 -5.3974 -0.2139 0.2397 C 0 0 0 0 0 0 -4.7203 -1.3616 -0.2051 C 0 0 0 0 0 0 -3.3242 -1.3580 -0.3755 C 0 0 0 0 0 0 -2.7044 -2.4678 -0.7978 N 0 0 0 0 0 0 -1.3876 -2.4101 -0.9400 C 0 0 0 0 0 0 -0.6139 -1.3577 -0.7113 N 0 0 0 0 0 0 -5.3057 2.0478 0.9557 N 0 0 0 0 0 0 4.3040 -0.4927 0.5422 C 0 0 0 0 0 0 5.4369 0.1269 0.8766 F 0 0 0 0 0 0 3.8782 -1.1836 1.6002 F 0 0 0 0 0 0 4.5588 -1.3411 -0.4527 F 0 0 0 0 0 0 2.9483 3.6183 -1.3069 H 0 0 0 0 0 0 4.6797 1.9896 -0.5737 H 0 0 0 0 0 0 1.5962 -0.7533 0.6396 H 0 0 0 0 0 0 0.5483 3.0722 -1.0786 H 0 0 0 0 0 0 -0.9807 1.6749 0.0190 H 0 0 0 0 0 0 -2.7294 1.8840 0.5873 H 0 0 0 0 0 0 -6.4702 -0.2435 0.3608 H 0 0 0 0 0 0 -5.2665 -2.2654 -0.4227 H 0 0 0 0 0 0 -0.8953 -3.3097 -1.2788 H 0 0 0 0 0 0 -6.2916 2.0258 1.1757 H 0 0 0 0 0 0 -4.8029 2.8586 1.2864 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC03815362 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -118.337 > 0.000171894 > 1 $$$$ ZINC03815129 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.7512 2.1152 -1.0513 C 0 0 0 0 0 0 -3.7427 1.2112 -0.6241 C 0 0 0 0 0 0 -3.3776 -0.0599 -0.1306 C 0 0 0 0 0 0 -2.0127 -0.4115 -0.0597 C 0 0 0 0 0 0 -1.0129 0.4912 -0.4773 C 0 0 0 0 0 0 -1.3924 1.7542 -0.9821 C 0 0 0 0 0 0 0.2810 0.1149 -0.4162 N 0 0 0 0 0 0 1.4390 0.7023 -0.0413 C 0 0 0 0 0 0 2.6552 -0.0120 -0.0530 C 0 0 0 0 0 0 2.7702 -1.3594 -0.4722 C 0 0 0 0 0 0 4.0238 -2.0006 -0.4518 C 0 0 0 0 0 0 5.1647 -1.3036 -0.0170 C 0 0 0 0 0 0 5.0475 0.0360 0.3941 C 0 0 0 0 0 0 3.8010 0.6992 0.3812 C 0 0 0 0 0 0 3.7160 1.9800 0.7758 N 0 0 0 0 0 0 2.5193 2.5485 0.7401 C 0 0 0 0 0 0 1.3851 1.9808 0.3541 N 0 0 0 0 0 0 6.3563 -1.9180 0.0014 N 0 0 0 0 0 0 -4.4334 -1.0497 0.3375 C 0 0 0 0 0 0 -5.6387 -0.7412 -0.1425 F 0 0 0 0 0 0 -4.1201 -2.2799 -0.0708 F 0 0 0 0 0 0 -4.4856 -1.0405 1.6685 F 0 0 0 0 0 0 -3.0301 3.0874 -1.4308 H 0 0 0 0 0 0 -4.7844 1.4934 -0.6745 H 0 0 0 0 0 0 -1.7495 -1.3834 0.3308 H 0 0 0 0 0 0 -0.6410 2.4569 -1.3141 H 0 0 0 0 0 0 0.4014 -0.8792 -0.4961 H 0 0 0 0 0 0 1.9131 -1.9138 -0.8195 H 0 0 0 0 0 0 4.0991 -3.0301 -0.7753 H 0 0 0 0 0 0 5.9066 0.5935 0.7296 H 0 0 0 0 0 0 2.4617 3.5791 1.0580 H 0 0 0 0 0 0 6.4664 -2.8772 -0.2956 H 0 0 0 0 0 0 7.1987 -1.4483 0.3009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC03815129 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -80.1053 > 0.000154884 > 1 $$$$ ZINC03815235 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 8.2434 0.0255 -0.5886 C 0 0 0 0 0 0 6.8133 0.5400 -0.4932 C 0 0 0 0 0 0 6.6038 1.7458 -0.5930 O 0 0 0 0 0 0 5.8679 -0.3953 -0.2885 N 0 0 0 0 0 0 4.4559 -0.2479 -0.1593 C 0 0 0 0 0 0 3.7483 0.9116 -0.5530 C 0 0 0 0 0 0 2.3500 0.9795 -0.4078 C 0 0 0 0 0 0 1.6384 -0.1175 0.1302 C 0 0 0 0 0 0 2.3274 -1.2913 0.5137 C 0 0 0 0 0 0 3.7283 -1.3402 0.3602 C 0 0 0 0 0 0 1.6759 -2.3510 1.0155 N 0 0 0 0 0 0 0.3591 -2.2502 1.1366 C 0 0 0 0 0 0 -0.3864 -1.2027 0.8133 N 0 0 0 0 0 0 0.2400 -0.1302 0.3117 C 0 0 0 0 0 0 -0.5151 0.9453 -0.0018 N 0 0 0 0 0 0 -1.8229 1.2639 0.0925 C 0 0 0 0 0 0 -2.1805 2.5666 0.5015 C 0 0 0 0 0 0 -3.5366 2.9380 0.5923 C 0 0 0 0 0 0 -4.5453 2.0104 0.2681 C 0 0 0 0 0 0 -4.1968 0.7124 -0.1490 C 0 0 0 0 0 0 -2.8415 0.3420 -0.2402 C 0 0 0 0 0 0 -5.6441 -0.6143 -0.6224 Br 0 0 0 0 0 0 8.3414 -0.6895 -1.4054 H 0 0 0 0 0 0 8.9311 0.8507 -0.7771 H 0 0 0 0 0 0 8.5408 -0.4566 0.3426 H 0 0 0 0 0 0 6.2208 -1.3317 -0.1785 H 0 0 0 0 0 0 4.2596 1.7650 -0.9778 H 0 0 0 0 0 0 1.8430 1.8775 -0.7242 H 0 0 0 0 0 0 4.2228 -2.2478 0.6664 H 0 0 0 0 0 0 -0.1589 -3.1076 1.5405 H 0 0 0 0 0 0 0.0669 1.7460 -0.1738 H 0 0 0 0 0 0 -1.4213 3.2911 0.7589 H 0 0 0 0 0 0 -3.8033 3.9345 0.9124 H 0 0 0 0 0 0 -5.5865 2.2897 0.3366 H 0 0 0 0 0 0 -2.5927 -0.6574 -0.5651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC03815235 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -81.077 > 7.84132e-05 > 1 $$$$ ZINC03815075 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.8609 2.9806 -1.1604 C 0 0 0 0 0 0 5.4310 1.7247 -0.8254 O 0 0 0 0 0 0 4.6041 0.7136 -0.3859 C 0 0 0 0 0 0 3.2094 0.8695 -0.1987 C 0 0 0 0 0 0 2.4233 -0.2130 0.2560 C 0 0 0 0 0 0 3.0224 -1.4659 0.5182 C 0 0 0 0 0 0 4.4081 -1.6110 0.3323 C 0 0 0 0 0 0 5.2087 -0.5346 -0.1153 C 0 0 0 0 0 0 6.5714 -0.6281 -0.3122 O 0 0 0 0 0 0 7.2108 -1.8686 -0.0539 C 0 0 0 0 0 0 2.2950 -2.5107 0.9396 N 0 0 0 0 0 0 0.9923 -2.3209 1.0964 C 0 0 0 0 0 0 0.3293 -1.1932 0.8830 N 0 0 0 0 0 0 1.0319 -0.1319 0.4670 C 0 0 0 0 0 0 0.3588 1.0233 0.2702 N 0 0 0 0 0 0 -0.9247 1.4207 0.3904 C 0 0 0 0 0 0 -1.1981 2.6951 0.9319 C 0 0 0 0 0 0 -2.5267 3.1485 1.0511 C 0 0 0 0 0 0 -3.5918 2.3329 0.6234 C 0 0 0 0 0 0 -3.3266 1.0642 0.0747 C 0 0 0 0 0 0 -1.9985 0.6119 -0.0449 C 0 0 0 0 0 0 -4.9428 -0.1749 -0.5815 I 0 0 0 0 0 0 4.1301 2.8860 -1.9647 H 0 0 0 0 0 0 4.3917 3.4495 -0.2946 H 0 0 0 0 0 0 5.6480 3.6491 -1.5091 H 0 0 0 0 0 0 2.7361 1.8124 -0.4100 H 0 0 0 0 0 0 4.8258 -2.5795 0.5458 H 0 0 0 0 0 0 7.1000 -2.1640 0.9902 H 0 0 0 0 0 0 6.8224 -2.6586 -0.6979 H 0 0 0 0 0 0 8.2772 -1.7721 -0.2575 H 0 0 0 0 0 0 0.4137 -3.1682 1.4336 H 0 0 0 0 0 0 0.9920 1.7976 0.1864 H 0 0 0 0 0 0 -0.3955 3.3340 1.2705 H 0 0 0 0 0 0 -2.7292 4.1220 1.4729 H 0 0 0 0 0 0 -4.6118 2.6769 0.7146 H 0 0 0 0 0 0 -1.8120 -0.3631 -0.4705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815075 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -90.1104 > 6.3136e-05 > 1 $$$$ ZINC03813431 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.9781 2.3236 1.3068 C 0 0 0 0 0 0 -3.2360 1.5171 0.9478 C 0 0 0 0 0 0 -2.8778 0.2442 0.1536 C 0 0 2 0 0 0 -2.0793 0.6156 -1.1152 C 0 0 0 0 0 0 -0.8195 1.4493 -0.8012 C 0 0 1 0 0 0 -1.1614 2.6841 0.0543 C 0 0 0 0 0 0 0.2017 0.6642 -0.1120 N 0 0 1 0 0 0 0.8758 -0.3136 -0.9608 C 0 0 1 0 0 0 2.4103 -0.3391 -0.7605 C 0 0 1 0 0 0 3.1148 1.0188 -0.9876 C 0 0 0 0 0 0 4.9179 0.4152 0.4683 C 0 0 1 0 0 0 4.3189 -0.9837 0.7302 C 0 0 0 0 0 0 2.7868 -0.9299 0.6092 C 0 0 2 0 0 0 2.1883 -2.2567 0.7332 N 0 0 1 0 0 0 0.7391 -2.1352 0.6631 C 0 0 0 0 0 0 0.3529 -1.6392 -0.6543 N 0 0 1 0 0 0 6.3547 0.3524 0.4759 N 0 0 0 0 0 0 -4.1184 -0.6061 -0.1798 C 0 0 0 0 0 0 -3.7445 -1.7196 -0.8103 F 0 0 0 0 0 0 -4.7514 -0.9511 0.9409 F 0 0 0 0 0 0 -4.9581 0.0736 -0.9611 F 0 0 0 0 0 0 4.5672 0.8802 -0.8594 N 0 0 1 0 0 0 -2.2581 3.2315 1.8418 H 0 0 0 0 0 0 -1.3578 1.7434 1.9917 H 0 0 0 0 0 0 -3.9205 2.1359 0.3662 H 0 0 0 0 0 0 -3.7680 1.2478 1.8610 H 0 0 0 0 0 0 -2.2326 -0.3685 0.7849 H 0 0 0 0 0 0 -2.7253 1.1976 -1.7738 H 0 0 0 0 0 0 -1.8253 -0.2779 -1.6843 H 0 0 0 0 0 0 -0.3905 1.8104 -1.7381 H 0 0 0 0 0 0 -0.2571 3.2253 0.3362 H 0 0 0 0 0 0 -1.7436 3.3799 -0.5521 H 0 0 0 0 0 0 0.8990 1.2966 0.2574 H 0 0 0 0 0 0 0.6753 -0.0986 -2.0123 H 0 0 0 0 0 0 2.7990 -1.0148 -1.5257 H 0 0 0 0 0 0 2.8819 1.3954 -1.9841 H 0 0 0 0 0 0 2.7592 1.7646 -0.2760 H 0 0 0 0 0 0 4.5777 1.1298 1.2213 H 0 0 0 0 0 0 4.5936 -1.3313 1.7271 H 0 0 0 0 0 0 4.7288 -1.7094 0.0256 H 0 0 0 0 0 0 2.3959 -0.2905 1.4021 H 0 0 0 0 0 0 2.4990 -2.8576 -0.0172 H 0 0 0 0 0 0 0.2918 -3.1181 0.8188 H 0 0 0 0 0 0 0.3622 -1.4843 1.4551 H 0 0 0 0 0 0 -0.6557 -1.6186 -0.7162 H 0 0 0 0 0 0 6.7196 1.2787 0.3000 H 0 0 0 0 0 0 6.6826 0.0928 1.3964 H 0 0 0 0 0 0 4.8981 0.1942 -1.5263 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 22 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 22 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 48 1 0 0 0 M END > ZINC03813431 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_18_4_2_27 > 5_R_7_4_6_30 > 8_R_16_7_9_34 > 9_S_8_13_10_35 > 11_S_22_17_12_38 > 13_S_14_9_12_41 > 19.9721 > 6.13763e-05 > 1 $$$$ ZINC01386782 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.9455 3.4604 -0.3246 C 0 0 0 0 0 0 4.7756 2.3184 -0.1790 O 0 0 0 0 0 0 4.1883 1.0754 -0.0831 C 0 0 0 0 0 0 2.7874 0.8707 -0.0744 C 0 0 0 0 0 0 2.2558 -0.4346 0.0275 C 0 0 0 0 0 0 3.1202 -1.5495 0.1113 C 0 0 0 0 0 0 4.5096 -1.3370 0.1046 C 0 0 0 0 0 0 5.0560 -0.0360 0.0104 C 0 0 0 0 0 0 6.4115 0.2230 0.0002 O 0 0 0 0 0 0 7.3121 -0.8702 0.0907 C 0 0 0 0 0 0 2.6389 -2.7982 0.1974 N 0 0 0 0 0 0 1.3212 -2.9434 0.1976 C 0 0 0 0 0 0 0.4215 -1.9727 0.1251 N 0 0 0 0 0 0 0.8744 -0.7150 0.0443 C 0 0 0 0 0 0 -0.0430 0.2761 -0.0064 N 0 0 0 0 0 0 -1.3884 0.3403 0.0112 C 0 0 0 0 0 0 -2.1820 -0.5514 -0.7443 C 0 0 0 0 0 0 -3.5860 -0.4464 -0.7236 C 0 0 0 0 0 0 -4.2052 0.5545 0.0467 C 0 0 0 0 0 0 -3.4206 1.4516 0.7946 C 0 0 0 0 0 0 -2.0161 1.3475 0.7747 C 0 0 0 0 0 0 -6.2178 0.7077 0.0764 Br 0 0 0 0 0 0 4.5712 4.3491 -0.4078 H 0 0 0 0 0 0 3.3383 3.4005 -1.2289 H 0 0 0 0 0 0 3.2970 3.5955 0.5419 H 0 0 0 0 0 0 2.1169 1.7084 -0.1542 H 0 0 0 0 0 0 5.1331 -2.2114 0.1730 H 0 0 0 0 0 0 7.1948 -1.5536 -0.7514 H 0 0 0 0 0 0 8.3352 -0.4952 0.0705 H 0 0 0 0 0 0 7.1804 -1.4186 1.0243 H 0 0 0 0 0 0 0.9426 -3.9527 0.2648 H 0 0 0 0 0 0 0.3851 1.1680 0.1638 H 0 0 0 0 0 0 -1.7188 -1.3239 -1.3410 H 0 0 0 0 0 0 -4.1888 -1.1337 -1.2980 H 0 0 0 0 0 0 -3.9006 2.2183 1.3843 H 0 0 0 0 0 0 -1.4320 2.0427 1.3595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01386782 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.3973 > 8.38155e-05 > 1 $$$$ ZINC03815283 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.1319 3.2594 0.9073 C 0 0 0 0 0 0 3.2213 2.4116 0.5737 O 0 0 0 0 0 0 2.9745 1.0773 0.3329 C 0 0 0 0 0 0 1.7047 0.4761 0.5039 C 0 0 0 0 0 0 1.5205 -0.8982 0.2316 C 0 0 0 0 0 0 2.6058 -1.6862 -0.2123 C 0 0 0 0 0 0 3.8657 -1.0834 -0.3719 C 0 0 0 0 0 0 4.0645 0.2912 -0.1038 C 0 0 0 0 0 0 5.2803 0.9282 -0.2481 O 0 0 0 0 0 0 6.3972 0.1682 -0.6831 C 0 0 0 0 0 0 2.4522 -2.9909 -0.4834 N 0 0 0 0 0 0 1.2419 -3.5070 -0.3211 C 0 0 0 0 0 0 0.1573 -2.8634 0.0878 N 0 0 0 0 0 0 0.2850 -1.5613 0.3720 C 0 0 0 0 0 0 -0.8154 -0.9020 0.7859 N 0 0 0 0 0 0 -2.1433 -1.0475 0.6092 C 0 0 0 0 0 0 -2.8030 -2.2862 0.7683 C 0 0 0 0 0 0 -4.1967 -2.3765 0.5824 C 0 0 0 0 0 0 -4.9406 -1.2291 0.2445 C 0 0 0 0 0 0 -4.2885 0.0106 0.0976 C 0 0 0 0 0 0 -2.8959 0.1004 0.2832 C 0 0 0 0 0 0 -1.9673 1.8882 0.0934 Br 0 0 0 0 0 0 2.4923 4.2833 1.0064 H 0 0 0 0 0 0 1.3668 3.2544 0.1295 H 0 0 0 0 0 0 1.6832 2.9759 1.8601 H 0 0 0 0 0 0 0.8706 1.0657 0.8425 H 0 0 0 0 0 0 4.6664 -1.7178 -0.7097 H 0 0 0 0 0 0 6.6285 -0.6360 0.0165 H 0 0 0 0 0 0 6.2311 -0.2509 -1.6763 H 0 0 0 0 0 0 7.2716 0.8162 -0.7410 H 0 0 0 0 0 0 1.1273 -4.5575 -0.5447 H 0 0 0 0 0 0 -0.6016 0.0733 0.9145 H 0 0 0 0 0 0 -2.2456 -3.1730 1.0330 H 0 0 0 0 0 0 -4.6926 -3.3292 0.7009 H 0 0 0 0 0 0 -6.0096 -1.2993 0.1022 H 0 0 0 0 0 0 -4.8531 0.8956 -0.1548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC03815283 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -97.7405 > 8.02736e-05 > 1 $$$$ ZINC03815250 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.4060 -1.8935 1.3527 C 0 0 0 0 0 0 -2.0141 -1.7621 1.1807 C 0 0 0 0 0 0 -1.4782 -0.6442 0.5025 C 0 0 0 0 0 0 -2.3554 0.3479 0.0133 C 0 0 0 0 0 0 -3.7475 0.2165 0.1848 C 0 0 0 0 0 0 -4.2741 -0.9039 0.8536 C 0 0 0 0 0 0 -4.9892 1.6408 -0.5273 Br 0 0 0 0 0 0 -0.1472 -0.4857 0.3427 N 0 0 0 0 0 0 0.8845 -1.2938 0.0130 C 0 0 0 0 0 0 2.2006 -0.7969 -0.0836 C 0 0 0 0 0 0 2.5516 0.5503 0.1757 C 0 0 0 0 0 0 3.8888 1.0067 0.0662 C 0 0 0 0 0 0 4.8887 0.0609 -0.3195 C 0 0 0 0 0 0 4.5262 -1.2802 -0.5704 C 0 0 0 0 0 0 3.1946 -1.7289 -0.4563 C 0 0 0 0 0 0 2.8904 -3.0121 -0.6980 N 0 0 0 0 0 0 1.6200 -3.3704 -0.5716 C 0 0 0 0 0 0 0.6107 -2.5819 -0.2290 N 0 0 0 0 0 0 6.1893 0.3764 -0.4763 N 0 0 0 0 0 0 4.1700 2.4413 0.3556 N 0 3 0 0 0 0 3.2212 3.2213 0.3373 O 0 0 0 0 0 0 5.3162 2.7922 0.6219 O 0 5 0 0 0 0 -3.8053 -2.7550 1.8674 H 0 0 0 0 0 0 -1.3597 -2.5290 1.5704 H 0 0 0 0 0 0 -1.9774 1.2158 -0.5059 H 0 0 0 0 0 0 -5.3424 -1.0002 0.9822 H 0 0 0 0 0 0 0.1132 0.4828 0.2813 H 0 0 0 0 0 0 1.7949 1.2574 0.4763 H 0 0 0 0 0 0 5.2643 -2.0084 -0.8671 H 0 0 0 0 0 0 1.3838 -4.4062 -0.7662 H 0 0 0 0 0 0 6.5198 1.2854 -0.1633 H 0 0 0 0 0 0 6.9042 -0.3302 -0.5730 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03815250 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -30.704 > 9.97831e-05 > 1 $$$$ ZINC00116937 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.2431 3.2947 -0.7273 C 0 0 0 0 0 0 3.9547 2.0906 -0.4859 O 0 0 0 0 0 0 3.2453 0.9390 -0.2217 C 0 0 0 0 0 0 1.8336 0.8949 -0.1243 C 0 0 0 0 0 0 1.1733 -0.3238 0.1504 C 0 0 0 0 0 0 1.9175 -1.5131 0.3201 C 0 0 0 0 0 0 3.3189 -1.4597 0.2245 C 0 0 0 0 0 0 3.9939 -0.2461 -0.0427 C 0 0 0 0 0 0 5.3663 -0.1434 -0.1454 O 0 0 0 0 0 0 6.1491 -1.3151 0.0242 C 0 0 0 0 0 0 1.3121 -2.6833 0.5703 N 0 0 0 0 0 0 -0.0114 -2.6789 0.6480 C 0 0 0 0 0 0 -0.8051 -1.6264 0.5087 N 0 0 0 0 0 0 -0.2265 -0.4440 0.2637 C 0 0 0 0 0 0 -1.0357 0.6317 0.1430 N 0 0 0 0 0 0 -2.3665 0.8446 0.2087 C 0 0 0 0 0 0 -2.8421 1.9975 0.8695 C 0 0 0 0 0 0 -4.2246 2.2599 0.9383 C 0 0 0 0 0 0 -5.1417 1.3742 0.3404 C 0 0 0 0 0 0 -4.6752 0.2266 -0.3280 C 0 0 0 0 0 0 -3.2930 -0.0348 -0.3966 C 0 0 0 0 0 0 -5.7987 -0.8545 -1.0667 Cl 0 0 0 0 0 0 3.9536 4.0930 -0.9422 H 0 0 0 0 0 0 2.5821 3.2023 -1.5901 H 0 0 0 0 0 0 2.6634 3.5974 0.1456 H 0 0 0 0 0 0 1.2521 1.7888 -0.2676 H 0 0 0 0 0 0 3.8487 -2.3861 0.3629 H 0 0 0 0 0 0 6.0160 -1.7426 1.0189 H 0 0 0 0 0 0 5.9093 -2.0667 -0.7290 H 0 0 0 0 0 0 7.2033 -1.0619 -0.0872 H 0 0 0 0 0 0 -0.4908 -3.6260 0.8472 H 0 0 0 0 0 0 -0.5080 1.4843 0.1929 H 0 0 0 0 0 0 -2.1553 2.6868 1.3390 H 0 0 0 0 0 0 -4.5825 3.1402 1.4516 H 0 0 0 0 0 0 -6.2025 1.5721 0.3920 H 0 0 0 0 0 0 -2.9505 -0.9183 -0.9150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC00116937 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -88.9677 > 0.000109647 > 1 $$$$ ZINC03815334 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7560 0.6556 2.1203 C 0 0 0 0 0 0 0.6768 0.2346 1.3190 C 0 0 0 0 0 0 0.9056 -0.2563 0.0137 C 0 0 0 0 0 0 2.2270 -0.3213 -0.4771 C 0 0 0 0 0 0 3.3059 0.1000 0.3246 C 0 0 0 0 0 0 3.0716 0.5885 1.6232 C 0 0 0 0 0 0 5.1917 0.0048 -0.3905 Br 0 0 0 0 0 0 -0.1119 -0.6662 -0.7707 N 0 0 0 0 0 0 -1.3583 -1.1137 -0.4731 C 0 0 0 0 0 0 -2.4185 -0.2015 -0.2221 C 0 0 0 0 0 0 -2.2195 1.1991 -0.2914 C 0 0 0 0 0 0 -3.2817 2.0779 -0.0269 C 0 0 0 0 0 0 -4.5549 1.5742 0.2764 C 0 0 0 0 0 0 -4.7615 0.1893 0.3514 C 0 0 0 0 0 0 -3.7082 -0.7144 0.1025 C 0 0 0 0 0 0 -3.9545 -2.0371 0.1708 N 0 0 0 0 0 0 -2.9505 -2.8986 -0.0816 C 0 0 0 0 0 0 -1.6427 -2.5001 -0.4104 C 0 0 0 0 0 0 -0.6470 -3.5361 -0.6595 C 0 0 0 0 0 0 0.1420 -4.3581 -0.8601 N 0 0 0 0 0 0 -5.5836 2.4468 0.4671 O 0 0 0 0 0 0 -3.0848 3.4236 -0.0310 O 0 0 0 0 0 0 1.5736 1.0306 3.1167 H 0 0 0 0 0 0 -0.3247 0.2954 1.7196 H 0 0 0 0 0 0 2.4340 -0.6936 -1.4694 H 0 0 0 0 0 0 3.9027 0.9103 2.2337 H 0 0 0 0 0 0 0.2298 -1.0473 -1.6428 H 0 0 0 0 0 0 -1.2492 1.6060 -0.5338 H 0 0 0 0 0 0 -5.7410 -0.1956 0.5873 H 0 0 0 0 0 0 -3.2065 -3.9470 -0.0171 H 0 0 0 0 0 0 -5.4731 3.2139 -0.0766 H 0 0 0 0 0 0 -3.5967 3.8450 0.6445 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03815334 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -19.8127 > 0.000117216 > 1 $$$$ ZINC03815199 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.9394 -0.3847 -0.5942 C 0 0 0 0 0 0 5.9007 0.5468 -0.3280 O 0 0 0 0 0 0 4.6039 0.0893 -0.2030 C 0 0 0 0 0 0 4.2503 -1.2657 -0.4387 C 0 0 0 0 0 0 2.9205 -1.7161 -0.3425 C 0 0 0 0 0 0 1.9111 -0.7860 -0.0091 C 0 0 0 0 0 0 2.2470 0.5664 0.2364 C 0 0 0 0 0 0 3.5852 1.0153 0.1502 C 0 0 0 0 0 0 3.8768 2.4413 0.4272 N 0 3 0 0 0 0 3.0087 3.2578 0.1307 O 0 0 0 0 0 0 4.9290 2.7403 0.9804 O 0 5 0 0 0 0 0.5969 -1.2908 0.0651 C 0 0 0 0 0 0 0.3387 -2.5850 -0.1612 N 0 0 0 0 0 0 1.3619 -3.3711 -0.4661 C 0 0 0 0 0 0 2.6324 -3.0044 -0.5699 N 0 0 0 0 0 0 -0.4477 -0.4844 0.3559 N 0 0 0 0 0 0 -1.7812 -0.6497 0.4847 C 0 0 0 0 0 0 -2.3264 -1.7590 1.1694 C 0 0 0 0 0 0 -3.7212 -1.8976 1.3085 C 0 0 0 0 0 0 -4.5832 -0.9236 0.7694 C 0 0 0 0 0 0 -4.0476 0.1882 0.0937 C 0 0 0 0 0 0 -2.6524 0.3269 -0.0448 C 0 0 0 0 0 0 -5.2806 1.5899 -0.6759 Br 0 0 0 0 0 0 6.9970 -1.1516 0.1795 H 0 0 0 0 0 0 6.8095 -0.8592 -1.5677 H 0 0 0 0 0 0 7.8951 0.1391 -0.6093 H 0 0 0 0 0 0 4.9834 -2.0074 -0.7082 H 0 0 0 0 0 0 1.4883 1.2832 0.5094 H 0 0 0 0 0 0 1.1382 -4.4118 -0.6486 H 0 0 0 0 0 0 -0.1906 0.4842 0.2829 H 0 0 0 0 0 0 -1.6768 -2.5138 1.5896 H 0 0 0 0 0 0 -4.1276 -2.7525 1.8287 H 0 0 0 0 0 0 -5.6537 -1.0255 0.8726 H 0 0 0 0 0 0 -2.2674 1.1880 -0.5700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 34 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03815199 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -54.0871 > 5.30262e-05 > 1 $$$$ ZINC03815088 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.3529 4.2740 0.2137 C 0 0 0 0 0 0 3.4342 3.3311 -0.4108 N 0 0 1 0 0 0 3.5075 2.0160 0.1906 C 0 0 1 0 0 0 2.2693 1.2052 -0.2277 C 0 0 0 0 0 0 2.3749 -0.2383 0.2922 C 0 0 2 0 0 0 3.6764 -0.8455 -0.2644 C 0 0 1 0 0 0 4.8925 -0.0011 0.1455 C 0 0 0 0 0 0 3.8068 -2.2228 0.1947 N 0 0 2 0 0 0 2.6573 -3.0472 -0.1748 C 0 0 0 0 0 0 1.4365 -2.4663 0.3684 N 0 0 2 0 0 0 1.1872 -1.1242 -0.1285 C 0 0 1 0 0 0 -0.0210 -0.6534 0.5330 N 0 0 2 0 0 0 -1.2408 -0.9184 -0.2263 C 0 0 1 0 0 0 -1.6882 -2.3895 -0.1007 C 0 0 0 0 0 0 -3.0434 -2.6272 -0.7833 C 0 0 0 0 0 0 -4.1207 -1.6739 -0.2429 C 0 0 0 0 0 0 -3.6903 -0.1987 -0.3788 C 0 0 2 0 0 0 -2.3322 0.0206 0.3204 C 0 0 0 0 0 0 -4.7685 0.7719 0.1439 C 0 0 0 0 0 0 -4.3742 2.0312 -0.0444 F 0 0 0 0 0 0 -5.9080 0.5865 -0.5217 F 0 0 0 0 0 0 -4.9894 0.5777 1.4441 F 0 0 0 0 0 0 4.7227 1.3815 -0.3026 N 0 0 2 0 0 0 4.1385 4.3905 1.2769 H 0 0 0 0 0 0 5.3897 3.9554 0.1016 H 0 0 0 0 0 0 4.2575 5.2524 -0.2586 H 0 0 0 0 0 0 2.4901 3.6883 -0.3458 H 0 0 0 0 0 0 3.5284 2.1010 1.2799 H 0 0 0 0 0 0 2.1757 1.1945 -1.3152 H 0 0 0 0 0 0 1.3693 1.6818 0.1595 H 0 0 0 0 0 0 2.4376 -0.2053 1.3816 H 0 0 0 0 0 0 3.6189 -0.8448 -1.3548 H 0 0 0 0 0 0 5.0266 -0.0297 1.2276 H 0 0 0 0 0 0 5.7974 -0.4236 -0.2936 H 0 0 0 0 0 0 3.9599 -2.2475 1.1970 H 0 0 0 0 0 0 2.5724 -3.1243 -1.2608 H 0 0 0 0 0 0 2.7762 -4.0634 0.2044 H 0 0 0 0 0 0 1.4144 -2.4768 1.3764 H 0 0 0 0 0 0 1.0873 -1.1254 -1.2164 H 0 0 0 0 0 0 0.0667 0.3493 0.6168 H 0 0 0 0 0 0 -1.0756 -0.6757 -1.2778 H 0 0 0 0 0 0 -0.9516 -3.0547 -0.5514 H 0 0 0 0 0 0 -1.7522 -2.6702 0.9516 H 0 0 0 0 0 0 -3.3539 -3.6622 -0.6357 H 0 0 0 0 0 0 -2.9368 -2.4894 -1.8601 H 0 0 0 0 0 0 -4.3203 -1.9033 0.8049 H 0 0 0 0 0 0 -5.0576 -1.8408 -0.7756 H 0 0 0 0 0 0 -3.5563 0.0133 -1.4403 H 0 0 0 0 0 0 -2.4537 -0.1363 1.3937 H 0 0 0 0 0 0 -2.0264 1.0596 0.1941 H 0 0 0 0 0 0 5.5332 1.9342 -0.0483 H 0 0 0 0 0 0 1 2 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 27 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 32 1 0 0 0 7 23 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 51 1 0 0 0 M END > ZINC03815088 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_23_2_4_28 > 5_R_11_6_4_31 > 6_S_8_7_5_32 > 11_R_10_12_5_39 > 13_S_12_18_14_41 > 17_R_19_18_16_48 > -31.1667 > 8.59911e-05 > 1 $$$$ ZINC03815348 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.9228 3.7879 0.6575 C 0 0 0 0 0 0 3.9619 2.8793 0.3266 O 0 0 0 0 0 0 3.6510 1.5495 0.1415 C 0 0 0 0 0 0 2.3365 1.0327 0.2387 C 0 0 0 0 0 0 2.0923 -0.3440 0.0355 C 0 0 0 0 0 0 3.1627 -1.2218 -0.2575 C 0 0 0 0 0 0 4.4648 -0.6981 -0.3533 C 0 0 0 0 0 0 4.7224 0.6789 -0.1596 C 0 0 0 0 0 0 5.9812 1.2382 -0.2440 O 0 0 0 0 0 0 7.0796 0.3945 -0.5539 C 0 0 0 0 0 0 2.9557 -2.5382 -0.4420 N 0 0 0 0 0 0 1.7126 -2.9609 -0.3416 C 0 0 0 0 0 0 0.6365 -2.2495 -0.0706 N 0 0 0 0 0 0 0.8112 -0.9303 0.1150 C 0 0 0 0 0 0 -0.2866 -0.1816 0.3712 N 0 0 0 0 0 0 -1.6076 -0.4278 0.4954 C 0 0 0 0 0 0 -2.0864 -1.5447 1.2164 C 0 0 0 0 0 0 -3.4706 -1.7684 1.3505 C 0 0 0 0 0 0 -4.3885 -0.8724 0.7700 C 0 0 0 0 0 0 -3.9193 0.2466 0.0576 C 0 0 0 0 0 0 -2.5348 0.4701 -0.0762 C 0 0 0 0 0 0 -5.2325 1.5381 -0.7702 Br 0 0 0 0 0 0 1.5202 -4.2909 -0.5365 N 0 0 0 0 0 0 2.4421 3.5193 1.5992 H 0 0 0 0 0 0 3.3450 4.7856 0.7776 H 0 0 0 0 0 0 2.1728 3.8417 -0.1326 H 0 0 0 0 0 0 1.5144 1.6848 0.4771 H 0 0 0 0 0 0 5.2513 -1.3967 -0.5804 H 0 0 0 0 0 0 7.9916 0.9904 -0.5878 H 0 0 0 0 0 0 7.2171 -0.3755 0.2064 H 0 0 0 0 0 0 6.9572 -0.0767 -1.5299 H 0 0 0 0 0 0 -0.0858 0.7962 0.2611 H 0 0 0 0 0 0 -1.3927 -2.2398 1.6683 H 0 0 0 0 0 0 -3.8258 -2.6285 1.8987 H 0 0 0 0 0 0 -5.4511 -1.0397 0.8693 H 0 0 0 0 0 0 -2.2007 1.3339 -0.6308 H 0 0 0 0 0 0 0.6251 -4.6751 -0.2837 H 0 0 0 0 0 0 2.3314 -4.8860 -0.5442 H 0 0 0 0 0 0 1 2 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03815348 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -115.157 > 9.28884e-05 > 1 $$$$ ZINC03815258 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.4761 -2.1019 0.0636 C 0 0 0 0 0 0 5.7276 -0.8729 -0.1568 N 0 0 0 0 0 0 4.3931 -0.6712 -0.0486 C 0 0 0 0 0 0 3.5770 -1.7683 0.3171 C 0 0 0 0 0 0 2.1813 -1.6541 0.4598 C 0 0 0 0 0 0 1.5835 -0.3953 0.2330 C 0 0 0 0 0 0 2.3825 0.7124 -0.1378 C 0 0 0 0 0 0 3.7884 0.6039 -0.2848 C 0 0 0 0 0 0 4.5511 1.8267 -0.6693 N 0 3 0 0 0 0 3.9676 2.9057 -0.6050 O 0 0 0 0 0 0 5.7167 1.7264 -1.0424 O 0 5 0 0 0 0 0.1837 -0.3316 0.3912 C 0 0 0 0 0 0 -0.5254 -1.4149 0.7310 N 0 0 0 0 0 0 0.1369 -2.5481 0.9190 C 0 0 0 0 0 0 1.4464 -2.7215 0.8039 N 0 0 0 0 0 0 -0.4902 0.8268 0.2162 N 0 0 0 0 0 0 -1.7822 1.2080 0.2989 C 0 0 0 0 0 0 -2.0885 2.4615 0.8711 C 0 0 0 0 0 0 -3.4250 2.8992 0.9553 C 0 0 0 0 0 0 -4.4653 2.0888 0.4615 C 0 0 0 0 0 0 -4.1677 0.8418 -0.1186 C 0 0 0 0 0 0 -2.8318 0.4051 -0.2033 C 0 0 0 0 0 0 -5.6592 -0.3160 -0.8353 Br 0 0 0 0 0 0 6.1510 -2.8836 -0.6245 H 0 0 0 0 0 0 7.5408 -1.9305 -0.0994 H 0 0 0 0 0 0 6.3445 -2.4591 1.0859 H 0 0 0 0 0 0 6.2734 -0.0778 -0.4861 H 0 0 0 0 0 0 4.0021 -2.7411 0.4999 H 0 0 0 0 0 0 1.9201 1.6681 -0.3259 H 0 0 0 0 0 0 -0.4477 -3.4136 1.1944 H 0 0 0 0 0 0 0.1345 1.6129 0.1851 H 0 0 0 0 0 0 -1.3055 3.0967 1.2597 H 0 0 0 0 0 0 -3.6528 3.8567 1.4003 H 0 0 0 0 0 0 -5.4918 2.4193 0.5241 H 0 0 0 0 0 0 -2.6231 -0.5534 -0.6548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03815258 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -37.8095 > 0.000158778 > 1 $$$$ ZINC03815102 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.8567 2.3594 -0.3747 C 0 0 0 0 0 0 -3.4299 2.4678 -0.9356 C 0 0 0 0 0 0 -2.4077 1.7848 -0.0083 C 0 0 1 0 0 0 -2.7960 0.3096 0.2359 C 0 0 0 0 0 0 -4.2235 0.2079 0.7970 C 0 0 1 0 0 0 -5.2447 0.8942 -0.1231 C 0 0 0 0 0 0 -4.7198 -1.7086 1.0018 Br 0 0 0 0 0 0 -1.0993 1.8903 -0.6419 N 0 0 1 0 0 0 0.0090 1.7457 0.2934 C 0 0 1 0 0 0 1.3316 1.5136 -0.4748 C 0 0 2 0 0 0 1.4148 0.1168 -1.1312 C 0 0 0 0 0 0 3.8500 0.0961 -1.0270 C 0 0 1 0 0 0 3.8335 1.4209 -0.2310 C 0 0 0 0 0 0 2.5053 1.6244 0.5122 C 0 0 1 0 0 0 2.4528 2.9157 1.1997 N 0 0 1 0 0 0 1.2109 2.9950 1.9511 C 0 0 0 0 0 0 0.1011 3.0091 1.0107 N 0 0 1 0 0 0 3.9041 -1.0415 -0.1259 N 0 0 1 0 0 0 4.5270 -2.1998 -0.7465 C 0 0 0 0 0 0 6.0154 -2.0851 -0.4189 C 0 0 0 0 0 0 6.2962 -1.2252 0.4534 O 0 0 0 0 0 0 2.6682 -0.0465 -1.8729 N 0 0 1 0 0 0 6.8127 -2.8077 -1.0440 O 0 5 0 0 0 0 -4.9246 2.9229 0.5568 H 0 0 0 0 0 0 -5.5633 2.8189 -1.0663 H 0 0 0 0 0 0 -3.1663 3.5187 -1.0647 H 0 0 0 0 0 0 -3.3970 2.0174 -1.9287 H 0 0 0 0 0 0 -2.3979 2.3225 0.9419 H 0 0 0 0 0 0 -2.7339 -0.2536 -0.6963 H 0 0 0 0 0 0 -2.1043 -0.1655 0.9318 H 0 0 0 0 0 0 -4.2557 0.6550 1.7917 H 0 0 0 0 0 0 -6.2411 0.8394 0.3169 H 0 0 0 0 0 0 -5.2970 0.3619 -1.0740 H 0 0 0 0 0 0 -1.0061 1.1984 -1.3729 H 0 0 0 0 0 0 -0.1561 0.9245 0.9927 H 0 0 0 0 0 0 1.4419 2.2761 -1.2487 H 0 0 0 0 0 0 0.5868 -0.0236 -1.8245 H 0 0 0 0 0 0 1.3274 -0.6639 -0.3737 H 0 0 0 0 0 0 4.7373 0.1088 -1.6654 H 0 0 0 0 0 0 3.9918 2.2473 -0.9251 H 0 0 0 0 0 0 4.6748 1.4416 0.4635 H 0 0 0 0 0 0 2.4181 0.8302 1.2562 H 0 0 0 0 0 0 3.2478 2.9620 1.8254 H 0 0 0 0 0 0 1.2008 3.9228 2.5248 H 0 0 0 0 0 0 1.1165 2.1711 2.6620 H 0 0 0 0 0 0 0.3060 3.7221 0.3260 H 0 0 0 0 0 0 4.7934 -0.8864 0.4134 H 0 0 0 0 0 0 4.1518 -3.1145 -0.2895 H 0 0 0 0 0 0 4.3653 -2.2593 -1.8227 H 0 0 0 0 0 0 2.7193 -0.9835 -2.2455 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 22 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 22 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 22 50 1 0 0 0 M CHG 1 23 -1 M END > ZINC03815102 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_28 > 5_R_7_4_6_31 > 9_R_17_8_10_35 > 10_R_9_14_11_36 > 12_R_18_22_13_39 > 14_R_15_10_13_42 > -16.5337 > 0.000111233 > 1 $$$$ ZINC03815043 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.5857 2.3726 0.3572 C 0 0 0 0 0 0 -3.4882 1.4885 -0.0616 N 0 0 1 0 0 0 -2.8047 2.0576 -1.2356 C 0 0 0 0 0 0 -3.6743 2.2389 -2.4931 C 0 0 0 0 0 0 -4.2458 3.5330 -2.5181 O 0 0 0 0 0 0 -2.5572 1.2159 1.0517 C 0 0 2 0 0 0 -1.3075 0.3683 0.7110 C 0 0 0 0 0 0 -1.6924 -1.0604 0.2987 C 0 0 2 0 0 0 -2.4593 -1.6866 1.4757 C 0 0 1 0 0 0 -3.6938 -0.8426 1.8191 C 0 0 0 0 0 0 -2.8193 -3.0652 1.1565 N 0 0 2 0 0 0 -1.6698 -3.8792 0.7565 C 0 0 0 0 0 0 -1.0116 -3.2624 -0.3897 N 0 0 2 0 0 0 -0.4868 -1.9563 -0.0291 C 0 0 1 0 0 0 0.2251 -1.4753 -1.2031 N 0 0 1 0 0 0 1.6686 -1.4710 -1.0020 C 0 0 1 0 0 0 2.3388 -1.3896 -2.3868 C 0 0 0 0 0 0 3.8701 -1.3158 -2.2674 C 0 0 0 0 0 0 4.3045 -0.1351 -1.3849 C 0 0 0 0 0 0 3.6345 -0.2102 -0.0047 C 0 0 2 0 0 0 2.1044 -0.2769 -0.1238 C 0 0 0 0 0 0 4.1393 1.3980 1.0530 Br 0 0 0 0 0 0 -3.3026 0.5389 2.1195 N 0 0 2 0 0 0 -4.2117 3.3566 0.6445 H 0 0 0 0 0 0 -5.3119 2.5127 -0.4424 H 0 0 0 0 0 0 -5.1479 1.9647 1.1959 H 0 0 0 0 0 0 -2.3034 2.9926 -0.9790 H 0 0 0 0 0 0 -2.0181 1.3738 -1.5490 H 0 0 0 0 0 0 -3.0522 2.1340 -3.3831 H 0 0 0 0 0 0 -4.4456 1.4697 -2.5535 H 0 0 0 0 0 0 -4.7897 3.6099 -3.2873 H 0 0 0 0 0 0 -2.1946 2.1735 1.4324 H 0 0 0 0 0 0 -0.6687 0.3204 1.5936 H 0 0 0 0 0 0 -0.6876 0.8437 -0.0461 H 0 0 0 0 0 0 -2.3484 -0.9957 -0.5709 H 0 0 0 0 0 0 -1.8029 -1.6945 2.3480 H 0 0 0 0 0 0 -4.4016 -0.8567 0.9889 H 0 0 0 0 0 0 -4.2100 -1.2759 2.6766 H 0 0 0 0 0 0 -3.5565 -3.0817 0.4595 H 0 0 0 0 0 0 -0.9620 -3.9843 1.5815 H 0 0 0 0 0 0 -1.9933 -4.8869 0.4905 H 0 0 0 0 0 0 -1.7065 -3.1597 -1.1131 H 0 0 0 0 0 0 0.1664 -2.0437 0.8422 H 0 0 0 0 0 0 0.0326 -2.1118 -1.9601 H 0 0 0 0 0 0 1.9676 -2.4092 -0.5295 H 0 0 0 0 0 0 1.9792 -0.5094 -2.9230 H 0 0 0 0 0 0 2.0654 -2.2551 -2.9916 H 0 0 0 0 0 0 4.2498 -2.2476 -1.8464 H 0 0 0 0 0 0 4.3158 -1.2211 -3.2582 H 0 0 0 0 0 0 5.3896 -0.1259 -1.2749 H 0 0 0 0 0 0 4.0357 0.8035 -1.8721 H 0 0 0 0 0 0 4.0004 -1.0797 0.5432 H 0 0 0 0 0 0 1.7358 0.6538 -0.5577 H 0 0 0 0 0 0 1.6716 -0.3443 0.8741 H 0 0 0 0 0 0 -4.1287 1.0813 2.3394 H 0 0 0 0 0 0 1 2 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 6 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 36 1 0 0 0 10 23 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 23 55 1 0 0 0 M END > ZINC03815043 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1 > 6_R_2_23_7_32 > 8_R_14_9_7_35 > 9_S_11_10_8_36 > 14_R_13_15_8_43 > 16_S_15_21_17_45 > 20_R_22_21_19_52 > -16.5241 > 9.84829e-05 > 1 $$$$ ZINC03815032 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.4691 3.3535 -1.0982 C 0 0 0 0 0 0 5.4057 2.3740 -0.6763 O 0 0 0 0 0 0 4.9486 1.1239 -0.3194 C 0 0 0 0 0 0 3.5797 0.7623 -0.3181 C 0 0 0 0 0 0 3.1844 -0.5402 0.0613 C 0 0 0 0 0 0 4.1553 -1.4975 0.4334 C 0 0 0 0 0 0 5.5117 -1.1295 0.4313 C 0 0 0 0 0 0 5.9216 0.1723 0.0607 C 0 0 0 0 0 0 7.2397 0.5807 0.0431 O 0 0 0 0 0 0 8.2437 -0.3490 0.4200 C 0 0 0 0 0 0 3.8040 -2.7426 0.7867 N 0 0 0 0 0 0 2.5121 -3.0389 0.7701 C 0 0 0 0 0 0 1.5206 -2.2225 0.4405 N 0 0 0 0 0 0 1.8430 -0.9714 0.0888 C 0 0 0 0 0 0 0.8289 -0.1344 -0.2251 N 0 0 0 0 0 0 -0.5151 -0.2356 -0.2723 C 0 0 0 0 0 0 -1.1489 -1.3591 -0.8475 C 0 0 0 0 0 0 -2.5539 -1.4340 -0.9006 C 0 0 0 0 0 0 -3.3381 -0.3848 -0.3865 C 0 0 0 0 0 0 -2.7125 0.7447 0.1808 C 0 0 0 0 0 0 -1.3064 0.8179 0.2330 C 0 0 0 0 0 0 -3.8093 2.2731 0.9206 Br 0 0 0 0 0 0 -5.3525 -0.5158 -0.4778 Br 0 0 0 0 0 0 5.0010 4.2698 -1.3543 H 0 0 0 0 0 0 3.9256 3.0300 -1.9869 H 0 0 0 0 0 0 3.7606 3.5959 -0.3052 H 0 0 0 0 0 0 2.8313 1.4760 -0.6150 H 0 0 0 0 0 0 6.2192 -1.8860 0.7234 H 0 0 0 0 0 0 8.1102 -0.6841 1.4494 H 0 0 0 0 0 0 8.2555 -1.2137 -0.2447 H 0 0 0 0 0 0 9.2202 0.1306 0.3538 H 0 0 0 0 0 0 2.2396 -4.0447 1.0541 H 0 0 0 0 0 0 1.1505 0.8173 -0.2461 H 0 0 0 0 0 0 -0.5609 -2.1735 -1.2469 H 0 0 0 0 0 0 -3.0331 -2.2980 -1.3358 H 0 0 0 0 0 0 -0.8504 1.6904 0.6761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815032 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -89.5896 > 5.96318e-05 > 1 $$$$ ZINC03815050 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.9331 -0.9086 -2.7709 C 0 0 0 0 0 0 2.5184 -0.4470 -2.3862 C 0 0 0 0 0 0 1.9961 -1.1919 -1.1424 C 0 0 1 0 0 0 2.9802 -1.0334 0.0384 C 0 0 0 0 0 0 4.3924 -1.4968 -0.3559 C 0 0 1 0 0 0 4.9075 -0.7489 -1.5942 C 0 0 0 0 0 0 5.6441 -1.1863 1.1609 Br 0 0 0 0 0 0 0.6822 -0.6409 -0.8262 N 0 0 2 0 0 0 -0.0582 -1.2964 0.2470 C 0 0 1 0 0 0 -1.4604 -0.6785 0.3745 C 0 0 2 0 0 0 -1.4465 0.8129 0.7434 C 0 0 0 0 0 0 -2.8747 1.3710 0.8777 C 0 0 1 0 0 0 -3.6825 -0.8877 1.5306 C 0 0 0 0 0 0 -2.2469 -1.4230 1.4661 C 0 0 1 0 0 0 -2.2429 -2.8576 1.1906 N 0 0 2 0 0 0 -0.9049 -3.4088 0.9850 C 0 0 0 0 0 0 -0.2420 -2.6994 -0.1010 N 0 0 1 0 0 0 -3.4572 1.5038 -0.4476 N 0 0 2 0 0 0 -4.7842 2.0969 -0.4591 C 0 0 0 0 0 0 -5.7452 0.9526 -0.7769 C 0 0 0 0 0 0 -5.2221 -0.0534 -1.3176 O 0 0 0 0 0 0 -3.7066 0.5584 1.7724 N 0 0 2 0 0 0 -6.9223 1.0600 -0.3868 O 0 5 0 0 0 0 3.9034 -1.9526 -3.0850 H 0 0 0 0 0 0 4.2889 -0.3368 -3.6284 H 0 0 0 0 0 0 2.5312 0.6276 -2.1950 H 0 0 0 0 0 0 1.8443 -0.6025 -3.2294 H 0 0 0 0 0 0 1.8993 -2.2496 -1.3920 H 0 0 0 0 0 0 3.0101 0.0093 0.3578 H 0 0 0 0 0 0 2.6467 -1.6145 0.8981 H 0 0 0 0 0 0 4.3796 -2.5709 -0.5448 H 0 0 0 0 0 0 5.8955 -1.1183 -1.8710 H 0 0 0 0 0 0 5.0268 0.3099 -1.3591 H 0 0 0 0 0 0 0.0968 -0.5311 -1.6426 H 0 0 0 0 0 0 0.4798 -1.2041 1.1917 H 0 0 0 0 0 0 -1.9897 -0.7832 -0.5748 H 0 0 0 0 0 0 -0.9150 0.9476 1.6856 H 0 0 0 0 0 0 -0.8935 1.3890 0.0009 H 0 0 0 0 0 0 -2.7979 2.3806 1.2859 H 0 0 0 0 0 0 -4.2009 -1.1218 0.6021 H 0 0 0 0 0 0 -4.2371 -1.3989 2.3178 H 0 0 0 0 0 0 -1.7638 -1.2462 2.4283 H 0 0 0 0 0 0 -2.8631 -3.0424 0.4063 H 0 0 0 0 0 0 -0.3099 -3.3308 1.8972 H 0 0 0 0 0 0 -0.9678 -4.4697 0.7388 H 0 0 0 0 0 0 -0.8269 -2.7619 -0.9201 H 0 0 0 0 0 0 -3.8066 0.5986 -0.8247 H 0 0 0 0 0 0 -5.0502 2.5871 0.4776 H 0 0 0 0 0 0 -4.8553 2.8310 -1.2606 H 0 0 0 0 0 0 -4.6722 0.8652 1.6678 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 22 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 22 50 1 0 0 0 M CHG 1 23 -1 M END > ZINC03815050 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_28 > 5_R_7_4_6_31 > 9_R_17_8_10_35 > 10_R_9_14_11_36 > 12_R_18_22_11_39 > 14_S_15_13_10_42 > -62.781 > 7.67719e-05 > 1 $$$$ ZINC03815273 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4974 -1.8813 -2.6956 C 0 0 0 0 0 0 -1.2293 -1.2817 -1.3874 N 0 0 0 0 0 0 -2.0977 -0.3456 -0.9311 C 0 0 0 0 0 0 -2.6234 0.6440 -1.7959 C 0 0 0 0 0 0 -3.5162 1.6191 -1.3098 C 0 0 0 0 0 0 -3.8964 1.6138 0.0455 C 0 0 0 0 0 0 -3.3846 0.6315 0.9132 C 0 0 0 0 0 0 -2.4915 -0.3426 0.4270 C 0 0 0 0 0 0 -3.8515 0.6228 2.5735 Cl 0 0 0 0 0 0 -0.1303 -1.7358 -0.7342 C 0 0 0 0 0 0 0.9659 -0.9065 -0.4137 C 0 0 0 0 0 0 1.0360 0.4615 -0.7547 C 0 0 0 0 0 0 2.1618 1.2375 -0.3910 C 0 0 0 0 0 0 3.2283 0.6289 0.3081 C 0 0 0 0 0 0 3.1502 -0.7459 0.6324 C 0 0 0 0 0 0 2.0313 -1.5199 0.2774 C 0 0 0 0 0 0 1.9949 -2.8225 0.5957 N 0 0 0 0 0 0 0.9221 -3.5092 0.2292 C 0 0 0 0 0 0 -0.1331 -3.0389 -0.4190 N 0 0 0 0 0 0 4.3030 1.4302 0.6362 O 0 0 0 0 0 0 5.3861 0.8538 1.3495 C 0 0 0 0 0 0 2.2870 2.5779 -0.6853 O 0 0 0 0 0 0 1.1945 3.2444 -1.3000 C 0 0 0 0 0 0 -2.5696 -1.9518 -2.8827 H 0 0 0 0 0 0 -1.0466 -1.2821 -3.4868 H 0 0 0 0 0 0 -1.0923 -2.8912 -2.7759 H 0 0 0 0 0 0 -2.3388 0.6714 -2.8376 H 0 0 0 0 0 0 -3.9096 2.3718 -1.9773 H 0 0 0 0 0 0 -4.5816 2.3598 0.4217 H 0 0 0 0 0 0 -2.1154 -1.0930 1.1072 H 0 0 0 0 0 0 0.2187 0.9004 -1.3007 H 0 0 0 0 0 0 3.9404 -1.2507 1.1600 H 0 0 0 0 0 0 0.9063 -4.5585 0.4846 H 0 0 0 0 0 0 5.0649 0.4678 2.3178 H 0 0 0 0 0 0 5.8582 0.0536 0.7780 H 0 0 0 0 0 0 6.1417 1.6173 1.5333 H 0 0 0 0 0 0 0.9928 2.8449 -2.2947 H 0 0 0 0 0 0 0.2911 3.1780 -0.6918 H 0 0 0 0 0 0 1.4373 4.3009 -1.4136 H 0 0 0 0 0 0 1 2 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 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 10 19 2 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 31 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 20 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 18 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03815273 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -87.2114 > 0.000129054 > 1 $$$$ ZINC03815119 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.0240 -0.1588 0.5126 C 0 0 0 0 0 0 4.9288 -0.6631 -0.3221 N 0 0 1 0 0 0 5.0089 -2.1322 -0.4199 C 0 0 0 0 0 0 6.2614 -2.6760 -1.1308 C 0 0 0 0 0 0 7.2548 -3.0121 -0.1813 O 0 0 0 0 0 0 3.6180 -0.1990 0.1605 C 0 0 1 0 0 0 3.4926 1.3359 0.3785 C 0 0 0 0 0 0 2.0661 1.7172 0.8056 C 0 0 2 0 0 0 1.0679 1.2469 -0.2634 C 0 0 1 0 0 0 1.2602 -0.2753 -0.4357 C 0 0 0 0 0 0 -0.3631 1.6438 0.1706 C 0 0 1 0 0 0 -0.3817 3.0717 0.4451 N 0 0 1 0 0 0 0.5689 3.4400 1.4821 C 0 0 0 0 0 0 1.9154 3.1573 1.0078 N 0 0 1 0 0 0 -1.3030 1.4304 -0.9216 N 0 0 2 0 0 0 -2.7007 1.4798 -0.5075 C 0 0 1 0 0 0 -3.5507 1.7535 -1.7624 C 0 0 0 0 0 0 -5.0528 1.7568 -1.4348 C 0 0 0 0 0 0 -5.4804 0.4412 -0.7656 C 0 0 0 0 0 0 -4.6315 0.1646 0.4848 C 0 0 2 0 0 0 -3.1304 0.1548 0.1598 C 0 0 0 0 0 0 -5.1453 -1.6003 1.2472 Br 0 0 0 0 0 0 2.6322 -0.5731 -0.8509 N 0 0 2 0 0 0 5.9169 -0.4827 1.5487 H 0 0 0 0 0 0 6.9934 -0.5020 0.1539 H 0 0 0 0 0 0 6.0776 0.9288 0.4909 H 0 0 0 0 0 0 4.9024 -2.5900 0.5652 H 0 0 0 0 0 0 4.1663 -2.5030 -1.0014 H 0 0 0 0 0 0 6.0072 -3.5824 -1.6820 H 0 0 0 0 0 0 6.6439 -1.9595 -1.8597 H 0 0 0 0 0 0 8.0401 -3.2648 -0.6432 H 0 0 0 0 0 0 3.3817 -0.7064 1.0987 H 0 0 0 0 0 0 3.7689 1.8646 -0.5356 H 0 0 0 0 0 0 4.1767 1.6705 1.1569 H 0 0 0 0 0 0 1.8461 1.2123 1.7477 H 0 0 0 0 0 0 1.3046 1.7385 -1.2101 H 0 0 0 0 0 0 0.5800 -0.6482 -1.2013 H 0 0 0 0 0 0 1.0222 -0.8040 0.4885 H 0 0 0 0 0 0 -0.6457 1.0852 1.0639 H 0 0 0 0 0 0 -0.1202 3.5539 -0.4035 H 0 0 0 0 0 0 0.4758 4.5088 1.6819 H 0 0 0 0 0 0 0.3529 2.9151 2.4150 H 0 0 0 0 0 0 2.6004 3.4936 1.6729 H 0 0 0 0 0 0 -1.1101 0.5572 -1.3917 H 0 0 0 0 0 0 -2.8482 2.3063 0.1907 H 0 0 0 0 0 0 -3.2700 2.7141 -2.1971 H 0 0 0 0 0 0 -3.3513 0.9999 -2.5257 H 0 0 0 0 0 0 -5.2796 2.5954 -0.7751 H 0 0 0 0 0 0 -5.6310 1.9163 -2.3455 H 0 0 0 0 0 0 -6.5375 0.4810 -0.4996 H 0 0 0 0 0 0 -5.3712 -0.3814 -1.4739 H 0 0 0 0 0 0 -4.8377 0.9162 1.2487 H 0 0 0 0 0 0 -2.9130 -0.6851 -0.5014 H 0 0 0 0 0 0 -2.5713 -0.0193 1.0790 H 0 0 0 0 0 0 2.7305 -1.5515 -1.0689 H 0 0 0 0 0 0 1 2 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 6 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 36 1 0 0 0 10 23 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 23 55 1 0 0 0 M END > ZINC03815119 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1 > 6_S_2_23_7_32 > 8_R_14_9_7_35 > 9_R_11_8_10_36 > 11_R_12_15_9_39 > 16_S_15_21_17_45 > 20_R_22_21_19_52 > 32.4949 > 8.36681e-05 > 1 $$$$ ZINC03815189 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.2417 3.4828 0.6502 C 0 0 0 0 0 0 -6.0149 2.0841 0.6888 O 0 0 0 0 0 0 -4.8132 1.6134 0.3495 C 0 0 0 0 0 0 -3.8661 2.3142 -0.0051 O 0 0 0 0 0 0 -4.8517 0.2345 0.4685 N 0 0 0 0 0 0 -3.8303 -0.7077 0.1913 C 0 0 0 0 0 0 -4.2062 -2.0620 0.0948 C 0 0 0 0 0 0 -3.2394 -3.0480 -0.1679 C 0 0 0 0 0 0 -1.8848 -2.7100 -0.3380 C 0 0 0 0 0 0 -1.5058 -1.3517 -0.2370 C 0 0 0 0 0 0 -2.4704 -0.3555 0.0353 C 0 0 0 0 0 0 -0.1367 -1.0734 -0.4179 C 0 0 0 0 0 0 0.7443 -2.0518 -0.6663 N 0 0 0 0 0 0 0.2771 -3.2907 -0.7376 C 0 0 0 0 0 0 -0.9848 -3.6699 -0.5886 N 0 0 0 0 0 0 0.3324 0.1927 -0.3634 N 0 0 0 0 0 0 1.5237 0.7926 -0.5657 C 0 0 0 0 0 0 1.5545 2.0343 -1.2361 C 0 0 0 0 0 0 2.7780 2.6995 -1.4489 C 0 0 0 0 0 0 3.9800 2.1304 -0.9861 C 0 0 0 0 0 0 3.9569 0.8974 -0.3083 C 0 0 0 0 0 0 2.7337 0.2333 -0.0953 C 0 0 0 0 0 0 5.6806 0.0872 0.3638 Br 0 0 0 0 0 0 -7.2650 3.7028 0.9537 H 0 0 0 0 0 0 -5.5647 4.0047 1.3279 H 0 0 0 0 0 0 -6.0929 3.8726 -0.3577 H 0 0 0 0 0 0 -5.7548 -0.1200 0.7395 H 0 0 0 0 0 0 -5.2379 -2.3577 0.2174 H 0 0 0 0 0 0 -3.5244 -4.0855 -0.2446 H 0 0 0 0 0 0 -2.1575 0.6701 0.1352 H 0 0 0 0 0 0 0.9978 -4.0695 -0.9387 H 0 0 0 0 0 0 -0.4303 0.8488 -0.3525 H 0 0 0 0 0 0 0.6425 2.4853 -1.6008 H 0 0 0 0 0 0 2.7941 3.6465 -1.9681 H 0 0 0 0 0 0 4.9209 2.6359 -1.1469 H 0 0 0 0 0 0 2.7349 -0.7098 0.4306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC03815189 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -119.402 > 5.92676e-05 > 1 $$$$ ZINC03815278 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.2873 3.2128 -1.6583 C 0 0 0 0 0 0 5.1646 2.2636 -1.0719 O 0 0 0 0 0 0 4.6318 1.1364 -0.4849 C 0 0 0 0 0 0 3.2416 0.8833 -0.3961 C 0 0 0 0 0 0 2.7675 -0.2957 0.2217 C 0 0 0 0 0 0 3.6793 -1.2388 0.7479 C 0 0 0 0 0 0 5.0575 -0.9783 0.6575 C 0 0 0 0 0 0 5.5465 0.2005 0.0484 C 0 0 0 0 0 0 6.8888 0.5005 -0.0640 O 0 0 0 0 0 0 7.8359 -0.4184 0.4586 C 0 0 0 0 0 0 3.2521 -2.3694 1.3287 N 0 0 0 0 0 0 1.9427 -2.5679 1.3862 C 0 0 0 0 0 0 1.0017 -1.7530 0.9290 N 0 0 0 0 0 0 1.4008 -0.6144 0.3487 C 0 0 0 0 0 0 0.4380 0.2231 -0.0974 N 0 0 0 0 0 0 -0.9129 0.2078 -0.1094 C 0 0 0 0 0 0 -1.6384 -0.9568 -0.4497 C 0 0 0 0 0 0 -3.0465 -0.9420 -0.4686 C 0 0 0 0 0 0 -3.7428 0.2396 -0.1555 C 0 0 0 0 0 0 -3.0284 1.4056 0.1749 C 0 0 0 0 0 0 -1.6197 1.3914 0.1945 C 0 0 0 0 0 0 -4.0226 3.1065 0.6180 Br 0 0 0 0 0 0 -4.0692 -2.6149 -0.9523 Br 0 0 0 0 0 0 3.6181 3.6496 -0.9160 H 0 0 0 0 0 0 4.8744 4.0243 -2.0885 H 0 0 0 0 0 0 3.6998 2.7699 -2.4636 H 0 0 0 0 0 0 2.5364 1.5844 -0.8072 H 0 0 0 0 0 0 5.7184 -1.7195 1.0725 H 0 0 0 0 0 0 7.7667 -1.3872 -0.0378 H 0 0 0 0 0 0 8.8412 -0.0328 0.2897 H 0 0 0 0 0 0 7.7102 -0.5516 1.5339 H 0 0 0 0 0 0 1.6086 -3.4825 1.8537 H 0 0 0 0 0 0 0.8222 1.1303 -0.2954 H 0 0 0 0 0 0 -1.1213 -1.8735 -0.6943 H 0 0 0 0 0 0 -4.8225 0.2512 -0.1706 H 0 0 0 0 0 0 -1.0955 2.2988 0.4562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815278 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -87.6282 > 0.000166561 > 1 $$$$ ZINC03815290 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4048 -3.7542 0.4592 C 0 0 0 0 0 0 -0.4182 -2.2907 0.4846 N 0 0 0 0 0 0 -1.4084 -1.6549 -0.1889 C 0 0 0 0 0 0 -1.8240 -2.1005 -1.4665 C 0 0 0 0 0 0 -2.8466 -1.4267 -2.1628 C 0 0 0 0 0 0 -3.4676 -0.3019 -1.5879 C 0 0 0 0 0 0 -3.0663 0.1465 -0.3163 C 0 0 0 0 0 0 -2.0439 -0.5265 0.3790 C 0 0 0 0 0 0 -3.9578 1.7586 0.5099 Br 0 0 0 0 0 0 0.5661 -1.6959 1.2044 C 0 0 0 0 0 0 1.5386 -0.8560 0.6210 C 0 0 0 0 0 0 1.5956 -0.5696 -0.7600 C 0 0 0 0 0 0 2.5924 0.2918 -1.2760 C 0 0 0 0 0 0 3.5444 0.8570 -0.3980 C 0 0 0 0 0 0 3.4828 0.5513 0.9819 C 0 0 0 0 0 0 2.4912 -0.3004 1.5000 C 0 0 0 0 0 0 2.4676 -0.5734 2.8131 N 0 0 0 0 0 0 1.5184 -1.3897 3.2486 C 0 0 0 0 0 0 0.5755 -1.9654 2.5175 N 0 0 0 0 0 0 4.4960 1.6880 -0.9535 O 0 0 0 0 0 0 5.4588 2.2839 -0.0979 C 0 0 0 0 0 0 2.6970 0.6184 -2.6107 O 0 0 0 0 0 0 1.7041 0.1432 -3.5074 C 0 0 0 0 0 0 -1.4181 -4.1553 0.4150 H 0 0 0 0 0 0 0.1480 -4.1135 -0.4089 H 0 0 0 0 0 0 0.0671 -4.1762 1.3479 H 0 0 0 0 0 0 -1.3555 -2.9569 -1.9294 H 0 0 0 0 0 0 -3.1546 -1.7732 -3.1385 H 0 0 0 0 0 0 -4.2528 0.2187 -2.1168 H 0 0 0 0 0 0 -1.7569 -0.1696 1.3574 H 0 0 0 0 0 0 0.8693 -1.0234 -1.4123 H 0 0 0 0 0 0 4.1894 0.9560 1.6853 H 0 0 0 0 0 0 1.5127 -1.6078 4.3064 H 0 0 0 0 0 0 4.9862 2.9199 0.6517 H 0 0 0 0 0 0 6.0706 1.5299 0.3990 H 0 0 0 0 0 0 6.1253 2.9114 -0.6895 H 0 0 0 0 0 0 1.7123 -0.9457 -3.5702 H 0 0 0 0 0 0 0.7083 0.4830 -3.2190 H 0 0 0 0 0 0 1.9075 0.5312 -4.5054 H 0 0 0 0 0 0 1 2 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 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 10 19 2 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 31 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 20 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 18 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03815290 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -87.1042 > 6.86861e-05 > 1 $$$$ ZINC00016978 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.9683 3.4946 -0.6658 C 0 0 0 0 0 0 3.9025 2.4696 -0.3638 O 0 0 0 0 0 0 3.4426 1.1864 -0.1616 C 0 0 0 0 0 0 2.0729 0.8303 -0.2047 C 0 0 0 0 0 0 1.6746 -0.5078 0.0133 C 0 0 0 0 0 0 2.6432 -1.5054 0.2668 C 0 0 0 0 0 0 4.0004 -1.1427 0.3099 C 0 0 0 0 0 0 4.4133 0.1935 0.1005 C 0 0 0 0 0 0 5.7323 0.5982 0.1332 O 0 0 0 0 0 0 6.7340 -0.3728 0.3944 C 0 0 0 0 0 0 2.2892 -2.7835 0.4659 N 0 0 0 0 0 0 0.9967 -3.0726 0.4128 C 0 0 0 0 0 0 0.0072 -2.2201 0.1846 N 0 0 0 0 0 0 0.3321 -0.9361 -0.0123 C 0 0 0 0 0 0 -0.6795 -0.0645 -0.2225 N 0 0 0 0 0 0 -2.0239 -0.1537 -0.2820 C 0 0 0 0 0 0 -2.6624 -1.1997 -0.9846 C 0 0 0 0 0 0 -4.0678 -1.2604 -1.0480 C 0 0 0 0 0 0 -4.8466 -0.2734 -0.4166 C 0 0 0 0 0 0 -4.2170 0.7789 0.2789 C 0 0 0 0 0 0 -2.8104 0.8385 0.3417 C 0 0 0 0 0 0 -5.1567 2.0027 1.0545 Cl 0 0 0 0 0 0 -6.1973 -0.3405 -0.4860 F 0 0 0 0 0 0 3.5021 4.4341 -0.8091 H 0 0 0 0 0 0 2.4254 3.2815 -1.5875 H 0 0 0 0 0 0 2.2590 3.6412 0.1498 H 0 0 0 0 0 0 1.3260 1.5763 -0.4130 H 0 0 0 0 0 0 4.7060 -1.9308 0.5083 H 0 0 0 0 0 0 6.5992 -0.8304 1.3753 H 0 0 0 0 0 0 6.7442 -1.1502 -0.3706 H 0 0 0 0 0 0 7.7116 0.1091 0.3873 H 0 0 0 0 0 0 0.7217 -4.1049 0.5723 H 0 0 0 0 0 0 -0.3561 0.8819 -0.1284 H 0 0 0 0 0 0 -2.0781 -1.9651 -1.4754 H 0 0 0 0 0 0 -4.5519 -2.0647 -1.5810 H 0 0 0 0 0 0 -2.3491 1.6505 0.8832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC00016978 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -89.8569 > 9.81918e-05 > 1 $$$$ ZINC03815316 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -7.3283 -0.2603 -0.5752 C 0 0 0 0 0 0 -6.4959 0.6771 0.0918 O 0 0 0 0 0 0 -5.1320 0.4982 0.0219 C 0 0 0 0 0 0 -4.3308 1.4281 0.7124 C 0 0 0 0 0 0 -2.9270 1.3244 0.6979 C 0 0 0 0 0 0 -2.2987 0.2787 -0.0078 C 0 0 0 0 0 0 -3.0947 -0.6512 -0.7095 C 0 0 0 0 0 0 -4.4988 -0.5473 -0.6938 C 0 0 0 0 0 0 -0.9526 0.2172 -0.0249 N 0 0 0 0 0 0 -0.0279 -0.7647 0.0581 C 0 0 0 0 0 0 1.3512 -0.4725 0.0383 C 0 0 0 0 0 0 1.8714 0.8342 -0.0978 C 0 0 0 0 0 0 3.2703 1.0516 -0.1073 C 0 0 0 0 0 0 4.1477 -0.0487 0.0199 C 0 0 0 0 0 0 3.6129 -1.3515 0.1486 C 0 0 0 0 0 0 2.2253 -1.5766 0.1566 C 0 0 0 0 0 0 1.7556 -2.8270 0.2762 N 0 0 0 0 0 0 0.4392 -2.9838 0.2761 C 0 0 0 0 0 0 -0.4690 -2.0242 0.1725 N 0 0 0 0 0 0 5.5009 0.2222 0.0070 O 0 0 0 0 0 0 6.4108 -0.8597 0.1326 C 0 0 0 0 0 0 3.8466 2.2969 -0.2358 O 0 0 0 0 0 0 3.0058 3.4274 -0.4083 C 0 0 0 0 0 0 -7.1854 -1.2690 -0.1850 H 0 0 0 0 0 0 -8.3724 0.0091 -0.4167 H 0 0 0 0 0 0 -7.1474 -0.2592 -1.6509 H 0 0 0 0 0 0 -4.8025 2.2294 1.2614 H 0 0 0 0 0 0 -2.3446 2.0526 1.2424 H 0 0 0 0 0 0 -2.6324 -1.4546 -1.2642 H 0 0 0 0 0 0 -5.0649 -1.2845 -1.2409 H 0 0 0 0 0 0 -0.5338 1.1187 0.1129 H 0 0 0 0 0 0 1.1932 1.6630 -0.2029 H 0 0 0 0 0 0 4.2439 -2.2180 0.2437 H 0 0 0 0 0 0 0.0694 -3.9941 0.3704 H 0 0 0 0 0 0 7.4306 -0.4760 0.1058 H 0 0 0 0 0 0 6.2800 -1.3822 1.0811 H 0 0 0 0 0 0 6.3033 -1.5680 -0.6899 H 0 0 0 0 0 0 3.6231 4.3198 -0.5116 H 0 0 0 0 0 0 2.4001 3.3408 -1.3114 H 0 0 0 0 0 0 2.3552 3.5763 0.4543 H 0 0 0 0 0 0 1 2 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 19 2 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 32 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03815316 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -95.3181 > 7.46601e-05 > 1 $$$$ ZINC03815384 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.5192 3.5337 -0.6992 C 0 0 0 0 0 0 -2.6061 2.6917 -0.3451 O 0 0 0 0 0 0 -2.3818 1.3371 -0.2241 C 0 0 0 0 0 0 -1.1268 0.7289 -0.4615 C 0 0 0 0 0 0 -0.9511 -0.6660 -0.3106 C 0 0 0 0 0 0 -2.0592 -1.4721 0.0650 C 0 0 0 0 0 0 -3.3039 -0.8602 0.2955 C 0 0 0 0 0 0 -3.4797 0.5363 0.1582 C 0 0 0 0 0 0 -4.6804 1.1797 0.3770 O 0 0 0 0 0 0 -5.8074 0.4049 0.7561 C 0 0 0 0 0 0 -1.9577 -2.8082 0.2069 N 0 0 0 0 0 0 -0.7677 -3.3961 -0.0210 C 0 0 0 0 0 0 0.3915 -2.6938 -0.3950 C 0 0 0 0 0 0 0.3085 -1.2865 -0.5343 C 0 0 0 0 0 0 1.3977 -0.5517 -0.8781 N 0 0 0 0 0 0 2.2503 0.1953 -0.1464 C 0 0 0 0 0 0 1.8939 0.6818 1.1319 C 0 0 0 0 0 0 2.8014 1.4618 1.8750 C 0 0 0 0 0 0 4.0720 1.7603 1.3468 C 0 0 0 0 0 0 4.4338 1.2777 0.0758 C 0 0 0 0 0 0 3.5265 0.4975 -0.6677 C 0 0 0 0 0 0 5.6545 1.5655 -0.4336 F 0 0 0 0 0 0 1.6188 -3.4515 -0.6101 C 0 0 0 0 0 0 2.5915 -4.0531 -0.7838 N 0 0 0 0 0 0 -1.8629 4.5675 -0.7334 H 0 0 0 0 0 0 -0.7148 3.4786 0.0357 H 0 0 0 0 0 0 -1.1271 3.2848 -1.6862 H 0 0 0 0 0 0 -0.2802 1.3235 -0.7623 H 0 0 0 0 0 0 -4.1182 -1.5040 0.5808 H 0 0 0 0 0 0 -6.6671 1.0620 0.8861 H 0 0 0 0 0 0 -6.0644 -0.3263 -0.0114 H 0 0 0 0 0 0 -5.6378 -0.1076 1.7040 H 0 0 0 0 0 0 -0.7451 -4.4699 0.1022 H 0 0 0 0 0 0 1.8454 -0.9117 -1.7104 H 0 0 0 0 0 0 0.9248 0.4647 1.5575 H 0 0 0 0 0 0 2.5222 1.8305 2.8512 H 0 0 0 0 0 0 4.7722 2.3577 1.9123 H 0 0 0 0 0 0 3.8297 0.1395 -1.6402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 24 3 0 0 0 M END > ZINC03815384 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4.70938 > 7.35024e-05 > 1 $$$$ ZINC03815228 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.3348 -3.7494 0.2693 C 0 0 0 0 0 0 7.9144 -1.7595 -1.0487 C 0 0 0 0 0 0 5.5997 -2.0643 -0.2035 C 0 0 0 0 0 0 5.2269 -0.5860 -0.0048 C 0 0 0 0 0 0 3.7986 -0.3536 -0.1288 N 0 0 0 0 0 0 3.1556 0.8213 0.1315 C 0 0 0 0 0 0 3.8818 1.8220 0.6059 N 0 0 0 0 0 0 3.2181 2.9738 0.8543 C 0 0 0 0 0 0 1.8360 3.1156 0.6255 C 0 0 0 0 0 0 1.1955 1.9569 0.1119 C 0 0 0 0 0 0 1.8658 0.8033 -0.1321 N 0 0 0 0 0 0 -0.1871 2.0943 -0.1188 C 0 0 0 0 0 0 -0.8566 3.2319 0.1371 N 0 0 0 0 0 0 -0.1506 4.2527 0.6173 C 0 0 0 0 0 0 1.1585 4.2534 0.8721 N 0 0 0 0 0 0 -0.8475 1.0232 -0.5971 N 0 0 0 0 0 0 -2.1283 0.6069 -0.6385 C 0 0 0 0 0 0 -3.1798 1.4766 -1.0037 C 0 0 0 0 0 0 -4.5077 1.0083 -1.0528 C 0 0 0 0 0 0 -4.7941 -0.3353 -0.7433 C 0 0 0 0 0 0 -3.7500 -1.2086 -0.3870 C 0 0 0 0 0 0 -2.4228 -0.7399 -0.3375 C 0 0 0 0 0 0 -4.1486 -3.1388 0.0515 Br 0 0 0 0 0 0 7.0473 -2.3153 0.0211 N 0 3 0 0 0 0 7.0848 -4.3603 -0.6002 H 0 0 0 0 0 0 8.3910 -3.9041 0.4967 H 0 0 0 0 0 0 6.7637 -4.1246 1.1205 H 0 0 0 0 0 0 7.6883 -2.2098 -2.0171 H 0 0 0 0 0 0 7.7986 -0.6794 -1.1442 H 0 0 0 0 0 0 8.9677 -1.9463 -0.8322 H 0 0 0 0 0 0 5.0217 -2.6581 0.5079 H 0 0 0 0 0 0 5.3110 -2.4063 -1.1996 H 0 0 0 0 0 0 5.7264 0.0538 -0.7335 H 0 0 0 0 0 0 5.5418 -0.2452 0.9835 H 0 0 0 0 0 0 3.1900 -1.0501 -0.5322 H 0 0 0 0 0 0 3.7955 3.7990 1.2441 H 0 0 0 0 0 0 -0.6895 5.1668 0.8197 H 0 0 0 0 0 0 -0.1513 0.2889 -0.6578 H 0 0 0 0 0 0 -2.9771 2.5093 -1.2499 H 0 0 0 0 0 0 -5.3059 1.6816 -1.3296 H 0 0 0 0 0 0 -5.8111 -0.6984 -0.7800 H 0 0 0 0 0 0 -1.6404 -1.4295 -0.0598 H 0 0 0 0 0 0 7.2874 -1.8293 0.8760 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 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 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 36 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M CHG 1 24 1 M END > ZINC03815228 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.1788 > 0.000112326 > 1 $$$$ ZINC03815397 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.6042 -3.5490 -0.6587 C 0 0 0 0 0 0 2.6668 -2.6679 -0.3257 O 0 0 0 0 0 0 2.3979 -1.3207 -0.2140 C 0 0 0 0 0 0 1.1241 -0.7558 -0.4581 C 0 0 0 0 0 0 0.9018 0.6333 -0.3161 C 0 0 0 0 0 0 1.9814 1.4781 0.0570 C 0 0 0 0 0 0 3.2453 0.9094 0.2935 C 0 0 0 0 0 0 3.4679 -0.4814 0.1651 C 0 0 0 0 0 0 4.6889 -1.0830 0.3902 O 0 0 0 0 0 0 5.7878 -0.2690 0.7693 C 0 0 0 0 0 0 1.8354 2.8111 0.1901 N 0 0 0 0 0 0 0.6269 3.3573 -0.0446 C 0 0 0 0 0 0 -0.5072 2.6147 -0.4176 C 0 0 0 0 0 0 -0.3773 1.2100 -0.5465 C 0 0 0 0 0 0 -1.4399 0.4373 -0.8885 N 0 0 0 0 0 0 -2.2727 -0.3283 -0.1526 C 0 0 0 0 0 0 -1.8953 -0.8171 1.1180 C 0 0 0 0 0 0 -2.7825 -1.6177 1.8624 C 0 0 0 0 0 0 -4.0538 -1.9340 1.3475 C 0 0 0 0 0 0 -4.4415 -1.4473 0.0844 C 0 0 0 0 0 0 -3.5507 -0.6473 -0.6627 C 0 0 0 0 0 0 -5.6548 -1.7476 -0.4029 N 0 0 0 0 0 0 -1.7578 3.3303 -0.6435 C 0 0 0 0 0 0 -2.7486 3.8991 -0.8264 N 0 0 0 0 0 0 1.1979 -3.3281 -1.6466 H 0 0 0 0 0 0 1.9796 -4.5720 -0.6792 H 0 0 0 0 0 0 0.8032 -3.5072 0.0809 H 0 0 0 0 0 0 0.2979 -1.3796 -0.7570 H 0 0 0 0 0 0 4.0370 1.5817 0.5764 H 0 0 0 0 0 0 6.0232 0.4664 -0.0011 H 0 0 0 0 0 0 5.5976 0.2423 1.7138 H 0 0 0 0 0 0 6.6686 -0.8963 0.9059 H 0 0 0 0 0 0 0.5683 4.4306 0.0710 H 0 0 0 0 0 0 -1.9039 0.7802 -1.7184 H 0 0 0 0 0 0 -0.9261 -0.5877 1.5356 H 0 0 0 0 0 0 -2.4867 -1.9901 2.8318 H 0 0 0 0 0 0 -4.7227 -2.5505 1.9306 H 0 0 0 0 0 0 -3.8524 -0.2796 -1.6322 H 0 0 0 0 0 0 -6.3465 -2.1991 0.1783 H 0 0 0 0 0 0 -6.0108 -1.2878 -1.2286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 3 0 0 0 M END > ZINC03815397 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8.20074 > 9.67242e-05 > 1 $$$$ ZINC03815077 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.6849 -1.0596 1.3622 C 0 0 0 0 0 0 -4.1928 -1.2117 1.6996 C 0 0 0 0 0 0 -3.3244 -1.2153 0.4275 C 0 0 1 0 0 0 -3.5816 0.0585 -0.4077 C 0 0 0 0 0 0 -5.0738 0.2045 -0.7413 C 0 0 1 0 0 0 -5.9413 0.2043 0.5267 C 0 0 0 0 0 0 -5.3587 1.9093 -1.7277 Br 0 0 0 0 0 0 -1.9289 -1.2991 0.8465 N 0 0 1 0 0 0 -1.0275 -1.7538 -0.2044 C 0 0 1 0 0 0 0.4447 -1.5597 0.2300 C 0 0 2 0 0 0 0.8737 -0.0760 0.3111 C 0 0 0 0 0 0 3.1608 -0.5760 -0.2351 C 0 0 2 0 0 0 2.8290 -2.0782 -0.3696 C 0 0 0 0 0 0 1.3619 -2.2598 -0.7901 C 0 0 1 0 0 0 0.9888 -3.6696 -0.8804 N 0 0 1 0 0 0 -0.3840 -3.7750 -1.3527 C 0 0 0 0 0 0 -1.2690 -3.1793 -0.3640 N 0 0 1 0 0 0 4.5112 -0.3928 0.2624 N 0 0 2 0 0 0 4.9704 0.9924 0.2837 C 0 0 0 0 0 0 6.4927 0.9979 0.4511 C 0 0 2 0 0 0 7.1202 2.3974 0.3783 C 0 0 0 0 0 0 8.5284 2.2474 0.2567 O 0 0 0 0 0 0 7.0498 0.2833 -0.6312 O 0 0 0 0 0 0 2.2701 0.0417 0.7357 N 0 0 2 0 0 0 -6.0255 -1.9384 0.8130 H 0 0 0 0 0 0 -6.2717 -1.0240 2.2806 H 0 0 0 0 0 0 -4.0376 -2.1371 2.2565 H 0 0 0 0 0 0 -3.8902 -0.3991 2.3617 H 0 0 0 0 0 0 -3.5879 -2.0964 -0.1608 H 0 0 0 0 0 0 -3.2494 0.9405 0.1414 H 0 0 0 0 0 0 -3.0133 0.0377 -1.3374 H 0 0 0 0 0 0 -5.3833 -0.6049 -1.4046 H 0 0 0 0 0 0 -6.9966 0.2702 0.2588 H 0 0 0 0 0 0 -5.7189 1.0893 1.1248 H 0 0 0 0 0 0 -1.6306 -0.4002 1.1987 H 0 0 0 0 0 0 -1.2075 -1.2320 -1.1453 H 0 0 0 0 0 0 0.5872 -2.0202 1.2103 H 0 0 0 0 0 0 0.2511 0.4530 1.0324 H 0 0 0 0 0 0 0.7339 0.4201 -0.6505 H 0 0 0 0 0 0 3.0460 -0.0888 -1.2062 H 0 0 0 0 0 0 3.4883 -2.5368 -1.1074 H 0 0 0 0 0 0 3.0142 -2.5930 0.5751 H 0 0 0 0 0 0 1.2267 -1.7991 -1.7703 H 0 0 0 0 0 0 1.6123 -4.1574 -1.5122 H 0 0 0 0 0 0 -0.6439 -4.8284 -1.4698 H 0 0 0 0 0 0 -0.5107 -3.2992 -2.3276 H 0 0 0 0 0 0 -1.1001 -3.6308 0.5238 H 0 0 0 0 0 0 5.1866 -0.8806 -0.3299 H 0 0 0 0 0 0 4.7052 1.4949 -0.6477 H 0 0 0 0 0 0 4.4892 1.5460 1.0912 H 0 0 0 0 0 0 6.7794 0.5122 1.3861 H 0 0 0 0 0 0 6.7413 2.9496 -0.4837 H 0 0 0 0 0 0 6.8741 2.9746 1.2710 H 0 0 0 0 0 0 8.9264 3.1065 0.2568 H 0 0 0 0 0 0 7.9508 0.5965 -0.6466 H 0 0 0 0 0 0 2.4036 -0.4414 1.6142 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > ZINC03815077 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_S_18_24_13_40 > 14_R_15_10_13_43 > 20_R_23_21_19_51 > 12.9369 > 0.000108447 > 1 $$$$ ZINC03815300 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.7753 3.6192 -0.5678 C 0 0 0 0 0 0 -3.0174 2.9978 -0.2732 O 0 0 0 0 0 0 -3.0681 1.6225 -0.1977 C 0 0 0 0 0 0 -1.9495 0.7861 -0.4221 C 0 0 0 0 0 0 -2.0571 -0.6201 -0.3198 C 0 0 0 0 0 0 -3.3146 -1.2028 -0.0071 C 0 0 0 0 0 0 -4.4220 -0.3646 0.2110 C 0 0 0 0 0 0 -4.3149 1.0428 0.1222 C 0 0 0 0 0 0 -5.3726 1.9036 0.3311 O 0 0 0 0 0 0 -6.6429 1.3553 0.6474 C 0 0 0 0 0 0 -3.4826 -2.5364 0.0867 N 0 0 0 0 0 0 -2.4240 -3.3405 -0.1292 C 0 0 0 0 0 0 -1.1368 -2.8695 -0.4426 C 0 0 0 0 0 0 -0.9369 -1.4699 -0.5309 C 0 0 0 0 0 0 0.2869 -0.9542 -0.8151 N 0 0 0 0 0 0 1.2457 -0.4234 -0.0289 C 0 0 0 0 0 0 0.9477 0.0875 1.2548 C 0 0 0 0 0 0 1.9668 0.6385 2.0559 C 0 0 0 0 0 0 3.2914 0.6819 1.5807 C 0 0 0 0 0 0 3.5949 0.1733 0.3043 C 0 0 0 0 0 0 2.5760 -0.3778 -0.4973 C 0 0 0 0 0 0 5.4933 0.2373 -0.3802 Br 0 0 0 0 0 0 -0.0749 -3.8472 -0.6504 C 0 0 0 0 0 0 0.7668 -4.6228 -0.8183 N 0 0 0 0 0 0 -1.9081 4.7010 -0.5738 H 0 0 0 0 0 0 -1.0222 3.3844 0.1857 H 0 0 0 0 0 0 -1.4072 3.3277 -1.5524 H 0 0 0 0 0 0 -0.9924 1.2109 -0.6755 H 0 0 0 0 0 0 -5.3566 -0.8433 0.4482 H 0 0 0 0 0 0 -6.6116 0.7894 1.5794 H 0 0 0 0 0 0 -7.3608 2.1649 0.7777 H 0 0 0 0 0 0 -7.0109 0.7142 -0.1547 H 0 0 0 0 0 0 -2.6171 -4.4010 -0.0461 H 0 0 0 0 0 0 0.6810 -1.3659 -1.6506 H 0 0 0 0 0 0 -0.0614 0.0640 1.6403 H 0 0 0 0 0 0 1.7314 1.0273 3.0359 H 0 0 0 0 0 0 4.0768 1.1032 2.1914 H 0 0 0 0 0 0 2.8356 -0.7618 -1.4726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 24 3 0 0 0 M END > ZINC03815300 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4.36468 > 0.000102105 > 1 $$$$ ZINC02572485 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8629 3.9549 -0.9672 C 0 0 0 0 0 0 3.7374 2.9708 -0.6462 C 0 0 0 0 0 0 4.3158 1.6934 -0.4284 O 0 0 0 0 0 0 3.4930 0.6238 -0.1483 C 0 0 0 0 0 0 2.0879 0.7307 -0.0123 C 0 0 0 0 0 0 1.3084 -0.4117 0.2769 C 0 0 0 0 0 0 1.9251 -1.6750 0.4225 C 0 0 0 0 0 0 3.3210 -1.7714 0.2884 C 0 0 0 0 0 0 4.1149 -0.6355 0.0063 C 0 0 0 0 0 0 5.4876 -0.6778 -0.1343 O 0 0 0 0 0 0 6.1515 -1.9242 0.0076 C 0 0 0 0 0 0 7.6508 -1.6965 -0.1941 C 0 0 0 0 0 0 1.2045 -2.7748 0.6860 N 0 0 0 0 0 0 -0.1082 -2.6291 0.8003 C 0 0 0 0 0 0 -0.7880 -1.4967 0.6861 N 0 0 0 0 0 0 -0.0926 -0.3819 0.4284 C 0 0 0 0 0 0 -0.7848 0.7749 0.3331 N 0 0 0 0 0 0 -2.0827 1.1286 0.4387 C 0 0 0 0 0 0 -2.4129 2.3229 1.1145 C 0 0 0 0 0 0 -3.7569 2.7307 1.2255 C 0 0 0 0 0 0 -4.7805 1.9496 0.6551 C 0 0 0 0 0 0 -4.4588 0.7620 -0.0278 C 0 0 0 0 0 0 -3.1154 0.3553 -0.1389 C 0 0 0 0 0 0 -5.9267 -0.3526 -0.8532 Br 0 0 0 0 0 0 4.4705 4.9562 -1.1440 H 0 0 0 0 0 0 5.5756 4.0128 -0.1443 H 0 0 0 0 0 0 5.4079 3.6446 -1.8590 H 0 0 0 0 0 0 3.0338 2.9348 -1.4794 H 0 0 0 0 0 0 3.2026 3.3044 0.2443 H 0 0 0 0 0 0 1.6020 1.6825 -0.1369 H 0 0 0 0 0 0 3.7521 -2.7499 0.4094 H 0 0 0 0 0 0 5.9737 -2.3391 1.0009 H 0 0 0 0 0 0 5.7857 -2.6366 -0.7334 H 0 0 0 0 0 0 8.0400 -0.9928 0.5421 H 0 0 0 0 0 0 8.2056 -2.6293 -0.0942 H 0 0 0 0 0 0 7.8526 -1.2892 -1.1850 H 0 0 0 0 0 0 -0.6809 -3.5205 1.0100 H 0 0 0 0 0 0 -0.1669 1.5655 0.3688 H 0 0 0 0 0 0 -1.6426 2.9333 1.5635 H 0 0 0 0 0 0 -4.0035 3.6420 1.7501 H 0 0 0 0 0 0 -5.8127 2.2571 0.7379 H 0 0 0 0 0 0 -2.8870 -0.5577 -0.6687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 M END > ZINC02572485 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -92.1609 > 7.23588e-05 > 1 $$$$ ZINC03815298 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.4876 3.5920 -0.5992 C 0 0 0 0 0 0 -2.6513 2.8435 -0.2810 O 0 0 0 0 0 0 -2.5528 1.4714 -0.1950 C 0 0 0 0 0 0 -1.3551 0.7578 -0.4348 C 0 0 0 0 0 0 -1.3091 -0.6509 -0.3206 C 0 0 0 0 0 0 -2.4908 -1.3622 0.0200 C 0 0 0 0 0 0 -3.6778 -0.6457 0.2531 C 0 0 0 0 0 0 -3.7241 0.7642 0.1524 C 0 0 0 0 0 0 -4.8643 1.5084 0.3753 O 0 0 0 0 0 0 -6.0621 0.8299 0.7200 C 0 0 0 0 0 0 -2.5130 -2.7053 0.1262 N 0 0 0 0 0 0 -1.3782 -3.3930 -0.1042 C 0 0 0 0 0 0 -0.1550 -2.7896 -0.4455 C 0 0 0 0 0 0 -0.1080 -1.3774 -0.5470 C 0 0 0 0 0 0 1.0478 -0.7361 -0.8582 N 0 0 0 0 0 0 1.9570 -0.0956 -0.0948 C 0 0 0 0 0 0 1.6285 0.3928 1.1900 C 0 0 0 0 0 0 2.5958 1.0601 1.9663 C 0 0 0 0 0 0 3.8988 1.2430 1.4653 C 0 0 0 0 0 0 4.2330 0.7573 0.1873 C 0 0 0 0 0 0 3.2654 0.0899 -0.5896 C 0 0 0 0 0 0 5.8283 0.9820 -0.4289 Cl 0 0 0 0 0 0 1.0015 -3.6498 -0.6672 C 0 0 0 0 0 0 1.9182 -4.3325 -0.8463 N 0 0 0 0 0 0 -1.7354 4.6533 -0.6087 H 0 0 0 0 0 0 -0.7019 3.4442 0.1430 H 0 0 0 0 0 0 -1.1060 3.3346 -1.5882 H 0 0 0 0 0 0 -0.4538 1.2804 -0.7094 H 0 0 0 0 0 0 -4.5511 -1.2198 0.5114 H 0 0 0 0 0 0 -5.9530 0.2792 1.6552 H 0 0 0 0 0 0 -6.8603 1.5589 0.8584 H 0 0 0 0 0 0 -6.3739 0.1457 -0.0702 H 0 0 0 0 0 0 -1.4548 -4.4673 -0.0102 H 0 0 0 0 0 0 1.4712 -1.1128 -1.6957 H 0 0 0 0 0 0 0.6354 0.2633 1.5953 H 0 0 0 0 0 0 2.3375 1.4310 2.9474 H 0 0 0 0 0 0 4.6431 1.7540 2.0589 H 0 0 0 0 0 0 3.5453 -0.2745 -1.5669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 24 3 0 0 0 M END > ZINC03815298 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4.0826 > 8.7435e-05 > 1 $$$$ ZINC03815059 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.9649 2.2334 0.7278 C 0 0 0 0 0 0 -3.7552 1.4838 0.3841 N 0 0 1 0 0 0 -3.0228 2.2572 -0.6450 C 0 0 0 0 0 0 -2.4152 1.3932 -1.7633 C 0 0 0 0 0 0 -1.1675 1.3033 -1.8162 O 0 0 0 0 0 0 -2.9651 1.1373 1.5787 C 0 0 2 0 0 0 -1.5449 0.5873 1.3331 C 0 0 0 0 0 0 -1.5847 -0.7966 0.6710 C 0 0 2 0 0 0 -2.3832 -1.7499 1.5633 C 0 0 1 0 0 0 -3.7905 -1.1762 1.7960 C 0 0 0 0 0 0 -2.4576 -3.0554 0.9111 N 0 0 2 0 0 0 -1.1400 -3.5876 0.5570 C 0 0 0 0 0 0 -0.4306 -2.6530 -0.3089 N 0 0 2 0 0 0 -0.1993 -1.3835 0.3684 C 0 0 1 0 0 0 0.5287 -0.4681 -0.5041 N 0 0 1 0 0 0 1.6519 -0.9754 -1.2784 C 0 0 1 0 0 0 2.1629 0.1811 -2.1565 C 0 0 0 0 0 0 3.3990 -0.2319 -2.9708 C 0 0 0 0 0 0 4.5146 -0.7612 -2.0562 C 0 0 0 0 0 0 4.0047 -1.9188 -1.1840 C 0 0 2 0 0 0 2.7749 -1.5025 -0.3600 C 0 0 0 0 0 0 5.4627 -2.5127 0.0364 Br 0 0 0 0 0 0 -3.2057 0.8076 -2.5341 O 0 5 0 0 0 0 -3.7371 0.1732 2.3738 N 0 0 2 0 0 0 -4.7230 3.2020 1.1678 H 0 0 0 0 0 0 -5.5699 2.4063 -0.1639 H 0 0 0 0 0 0 -5.6045 1.6927 1.4237 H 0 0 0 0 0 0 -3.6915 2.9382 -1.1710 H 0 0 0 0 0 0 -2.2538 2.8859 -0.1967 H 0 0 0 0 0 0 -2.8402 2.0551 2.1570 H 0 0 0 0 0 0 -1.0246 0.5026 2.2867 H 0 0 0 0 0 0 -0.9487 1.2901 0.7544 H 0 0 0 0 0 0 -2.1311 -0.7125 -0.2658 H 0 0 0 0 0 0 -1.8738 -1.8502 2.5227 H 0 0 0 0 0 0 -4.3310 -1.1428 0.8479 H 0 0 0 0 0 0 -4.3557 -1.8388 2.4514 H 0 0 0 0 0 0 -3.0188 -2.9433 0.0711 H 0 0 0 0 0 0 -0.5467 -3.7797 1.4530 H 0 0 0 0 0 0 -1.2461 -4.5411 0.0380 H 0 0 0 0 0 0 -0.9722 -2.4400 -1.1367 H 0 0 0 0 0 0 0.3701 -1.5453 1.2849 H 0 0 0 0 0 0 -0.1162 0.1315 -1.0653 H 0 0 0 0 0 0 1.3064 -1.7733 -1.9368 H 0 0 0 0 0 0 2.4076 1.0406 -1.5306 H 0 0 0 0 0 0 1.3696 0.5134 -2.8295 H 0 0 0 0 0 0 3.1160 -0.9997 -3.6917 H 0 0 0 0 0 0 3.7595 0.6189 -3.5491 H 0 0 0 0 0 0 5.3657 -1.0884 -2.6538 H 0 0 0 0 0 0 4.8745 0.0466 -1.4174 H 0 0 0 0 0 0 3.7409 -2.7714 -1.8108 H 0 0 0 0 0 0 3.0551 -0.7306 0.3578 H 0 0 0 0 0 0 2.4215 -2.3553 0.2199 H 0 0 0 0 0 0 -4.6838 0.5234 2.4209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 10 24 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 24 53 1 0 0 0 M CHG 1 23 -1 M END > ZINC03815059 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1 > 6_R_2_24_7_30 > 8_R_14_9_7_33 > 9_S_11_10_8_34 > 14_R_13_15_8_41 > 16_S_15_21_17_43 > 20_R_22_21_19_50 > -36.7327 > 0.000109974 > 1 $$$$ ZINC03815201 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.6693 -2.4726 0.5753 C 0 0 0 0 0 0 4.6415 -1.0144 0.4159 N 0 0 1 0 0 0 5.3144 -0.5409 -0.8179 C 0 0 0 0 0 0 6.6881 -1.1668 -1.1140 C 0 0 0 0 0 0 7.7002 -0.5514 -0.7133 O 0 0 0 0 0 0 3.3084 -0.4555 0.6163 C 0 0 1 0 0 0 3.3026 1.0811 0.7840 C 0 0 0 0 0 0 1.8695 1.5419 1.0913 C 0 0 2 0 0 0 0.9289 1.0945 -0.0458 C 0 0 1 0 0 0 1.0439 -0.4438 -0.2011 C 0 0 0 0 0 0 -0.5072 1.5723 0.2767 C 0 0 1 0 0 0 -0.4780 3.0044 0.5333 N 0 0 1 0 0 0 0.4108 3.3375 1.6357 C 0 0 0 0 0 0 1.7710 2.9912 1.2568 N 0 0 1 0 0 0 -1.3743 1.3882 -0.8794 N 0 0 2 0 0 0 -2.7946 1.4925 -0.5689 C 0 0 1 0 0 0 -3.5382 1.7916 -1.8839 C 0 0 0 0 0 0 -5.0584 1.8625 -1.6668 C 0 0 0 0 0 0 -5.5893 0.5730 -1.0215 C 0 0 0 0 0 0 -4.8455 0.2722 0.2888 C 0 0 2 0 0 0 -3.3265 0.1913 0.0713 C 0 0 0 0 0 0 -5.4988 -1.4563 1.0284 Br 0 0 0 0 0 0 6.6957 -2.2592 -1.7267 O 0 5 0 0 0 0 2.4265 -0.8320 -0.4820 N 0 0 2 0 0 0 4.2554 -2.9762 -0.2993 H 0 0 0 0 0 0 5.6880 -2.8375 0.7141 H 0 0 0 0 0 0 4.1122 -2.7933 1.4551 H 0 0 0 0 0 0 4.6897 -0.7370 -1.6887 H 0 0 0 0 0 0 5.4614 0.5365 -0.7744 H 0 0 0 0 0 0 2.9213 -0.8837 1.5437 H 0 0 0 0 0 0 3.6590 1.5743 -0.1207 H 0 0 0 0 0 0 3.9823 1.3649 1.5880 H 0 0 0 0 0 0 1.5559 1.0676 2.0225 H 0 0 0 0 0 0 1.2619 1.5594 -0.9768 H 0 0 0 0 0 0 0.4188 -0.7824 -1.0269 H 0 0 0 0 0 0 0.6890 -0.9501 0.6975 H 0 0 0 0 0 0 -0.8816 1.0405 1.1523 H 0 0 0 0 0 0 -0.1024 3.4457 -0.2947 H 0 0 0 0 0 0 0.3550 4.4112 1.8217 H 0 0 0 0 0 0 0.1068 2.8311 2.5541 H 0 0 0 0 0 0 2.4400 3.2980 1.9523 H 0 0 0 0 0 0 -1.1692 0.5075 -1.3314 H 0 0 0 0 0 0 -2.9574 2.3295 0.1131 H 0 0 0 0 0 0 -3.1841 2.7351 -2.3023 H 0 0 0 0 0 0 -3.3157 1.0233 -2.6258 H 0 0 0 0 0 0 -5.2950 2.7165 -1.0308 H 0 0 0 0 0 0 -5.5611 2.0375 -2.6184 H 0 0 0 0 0 0 -6.6599 0.6602 -0.8331 H 0 0 0 0 0 0 -5.4642 -0.2605 -1.7144 H 0 0 0 0 0 0 -5.0678 1.0419 1.0294 H 0 0 0 0 0 0 -3.0991 -0.6617 -0.5696 H 0 0 0 0 0 0 -2.8405 -0.0003 1.0278 H 0 0 0 0 0 0 2.5454 -1.8189 -0.6606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 10 24 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 24 53 1 0 0 0 M CHG 1 23 -1 M END > ZINC03815201 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1 > 6_S_2_24_7_30 > 8_R_14_9_7_33 > 9_R_11_8_10_34 > 11_R_12_15_9_37 > 16_S_15_21_17_43 > 20_R_22_21_19_50 > 21.5624 > 6.01294e-05 > 1 $$$$ ZINC03815066 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.4497 -2.0428 0.0179 C 0 0 0 0 0 0 5.8087 -0.7850 -0.1322 O 0 0 0 0 0 0 4.4305 -0.7363 -0.0685 C 0 0 0 0 0 0 3.6191 -1.8600 0.1924 C 0 0 0 0 0 0 2.2195 -1.7508 0.2596 C 0 0 0 0 0 0 1.6030 -0.4925 0.0477 C 0 0 0 0 0 0 2.4020 0.6502 -0.2352 C 0 0 0 0 0 0 3.8138 0.5178 -0.2667 C 0 0 0 0 0 0 4.6029 1.6154 -0.4859 O 0 0 0 0 0 0 5.0893 2.2020 0.7102 C 0 0 0 0 0 0 1.8044 1.8803 -0.4292 O 0 0 0 0 0 0 2.1751 2.5801 -1.6121 C 0 0 0 0 0 0 0.1897 -0.4912 0.1355 C 0 0 0 0 0 0 -0.4996 -1.6081 0.4107 N 0 0 0 0 0 0 0.1872 -2.7246 0.5904 C 0 0 0 0 0 0 1.5036 -2.8537 0.5276 N 0 0 0 0 0 0 -0.5297 0.6360 -0.0423 N 0 0 0 0 0 0 -1.7950 1.0404 0.1896 C 0 0 0 0 0 0 -2.0066 2.3240 0.7364 C 0 0 0 0 0 0 -3.3142 2.7900 0.9767 C 0 0 0 0 0 0 -4.4207 1.9769 0.6648 C 0 0 0 0 0 0 -4.2184 0.6995 0.1098 C 0 0 0 0 0 0 -2.9112 0.2348 -0.1306 C 0 0 0 0 0 0 -5.8069 -0.4612 -0.3467 Br 0 0 0 0 0 0 6.1294 -2.7478 -0.7504 H 0 0 0 0 0 0 7.5268 -1.9116 -0.0838 H 0 0 0 0 0 0 6.2613 -2.4703 1.0036 H 0 0 0 0 0 0 4.0376 -2.8383 0.3576 H 0 0 0 0 0 0 4.2682 2.5141 1.3574 H 0 0 0 0 0 0 5.7286 1.5137 1.2645 H 0 0 0 0 0 0 5.6799 3.0855 0.4689 H 0 0 0 0 0 0 2.9815 3.2858 -1.4126 H 0 0 0 0 0 0 1.3216 3.1542 -1.9722 H 0 0 0 0 0 0 2.4836 1.9089 -2.4158 H 0 0 0 0 0 0 -0.3814 -3.6165 0.8089 H 0 0 0 0 0 0 0.1259 1.4027 -0.1591 H 0 0 0 0 0 0 -1.1680 2.9596 0.9831 H 0 0 0 0 0 0 -3.4680 3.7712 1.4011 H 0 0 0 0 0 0 -5.4256 2.3288 0.8471 H 0 0 0 0 0 0 -2.7755 -0.7456 -0.5624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 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 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 M END > ZINC03815066 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -65.8382 > 0.00015429 > 1 $$$$ ZINC04617768 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.0889 2.5348 1.6450 C 0 0 0 0 0 0 1.6647 1.0637 1.7867 C 0 0 0 0 0 0 1.6298 0.3556 0.4195 C 0 0 1 0 0 0 2.9985 0.4743 -0.2852 C 0 0 0 0 0 0 3.4145 1.9465 -0.4286 C 0 0 1 0 0 0 3.4452 2.6584 0.9326 C 0 0 0 0 0 0 5.2229 2.0397 -1.2536 Br 0 0 0 0 0 0 1.2946 -1.0446 0.6450 N 0 0 2 0 0 0 0.7467 -1.6968 -0.5365 C 0 0 2 0 0 0 -0.7886 -1.8517 -0.5071 C 0 0 2 0 0 0 -1.5693 -0.5450 -0.3135 C 0 0 0 0 0 0 -3.0833 -0.8084 -0.3668 C 0 0 2 0 0 0 -2.7661 -3.1024 0.4261 C 0 0 0 0 0 0 -1.2468 -2.8933 0.5259 C 0 0 1 0 0 0 -0.5255 -4.1383 0.3072 N 0 0 2 0 0 0 0.9216 -3.9587 0.3889 C 0 0 0 0 0 0 1.3478 -3.0171 -0.6407 N 0 0 2 0 0 0 -3.8086 0.3935 -0.0089 N 0 0 2 0 0 0 -5.2546 0.3073 -0.1899 C 0 0 0 0 0 0 -5.8330 1.7251 -0.1567 C 0 0 2 0 0 0 -7.3330 1.7917 -0.4781 C 0 0 0 0 0 0 -7.6792 3.1524 -0.6988 O 0 0 0 0 0 0 -5.2007 2.4753 -1.1719 O 0 0 0 0 0 0 -3.4722 -1.8310 0.5992 N 0 0 1 0 0 0 1.3294 3.0831 1.0860 H 0 0 0 0 0 0 2.1437 3.0019 2.6289 H 0 0 0 0 0 0 2.3623 0.5534 2.4535 H 0 0 0 0 0 0 0.6855 1.0150 2.2650 H 0 0 0 0 0 0 0.8606 0.8298 -0.1921 H 0 0 0 0 0 0 3.7564 -0.0619 0.2882 H 0 0 0 0 0 0 2.9738 0.0088 -1.2706 H 0 0 0 0 0 0 2.7301 2.4608 -1.1046 H 0 0 0 0 0 0 3.7071 3.7090 0.8005 H 0 0 0 0 0 0 4.2266 2.2221 1.5567 H 0 0 0 0 0 0 0.5986 -1.1091 1.3755 H 0 0 0 0 0 0 1.0327 -1.1499 -1.4367 H 0 0 0 0 0 0 -1.0728 -2.2297 -1.4913 H 0 0 0 0 0 0 -1.2888 0.1695 -1.0880 H 0 0 0 0 0 0 -1.3059 -0.0911 0.6424 H 0 0 0 0 0 0 -3.3519 -1.1253 -1.3774 H 0 0 0 0 0 0 -3.0244 -3.5403 -0.5392 H 0 0 0 0 0 0 -3.0927 -3.8148 1.1849 H 0 0 0 0 0 0 -1.0146 -2.5248 1.5261 H 0 0 0 0 0 0 -0.7539 -4.5032 -0.6121 H 0 0 0 0 0 0 1.4292 -4.9116 0.2316 H 0 0 0 0 0 0 1.2179 -3.6050 1.3785 H 0 0 0 0 0 0 2.3532 -2.9098 -0.5950 H 0 0 0 0 0 0 -3.5276 1.1767 -0.6032 H 0 0 0 0 0 0 -5.4892 -0.1582 -1.1485 H 0 0 0 0 0 0 -5.7062 -0.3152 0.5838 H 0 0 0 0 0 0 -5.6398 2.1972 0.8087 H 0 0 0 0 0 0 -7.5657 1.2114 -1.3729 H 0 0 0 0 0 0 -7.9201 1.3770 0.3430 H 0 0 0 0 0 0 -8.6111 3.2066 -0.8580 H 0 0 0 0 0 0 -5.8137 3.1927 -1.3134 H 0 0 0 0 0 0 -3.2808 -1.4723 1.5287 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > ZINC04617768 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_S_17_8_10_36 > 10_R_9_14_11_37 > 12_S_18_24_11_40 > 14_S_15_13_10_43 > 20_R_23_21_19_51 > -35.2841 > 0.000103923 > 1 $$$$ ZINC03815198 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.0076 2.2753 -0.3975 C 0 0 0 0 0 0 -3.5983 2.3484 -1.0075 C 0 0 0 0 0 0 -2.5256 1.8798 -0.0065 C 0 0 1 0 0 0 -2.8425 0.4550 0.4993 C 0 0 0 0 0 0 -4.2505 0.3908 1.1097 C 0 0 1 0 0 0 -5.3215 0.8604 0.1133 C 0 0 0 0 0 0 -4.6418 -1.4822 1.6569 Br 0 0 0 0 0 0 -1.2364 1.9236 -0.6872 N 0 0 1 0 0 0 -0.0980 1.9525 0.2211 C 0 0 1 0 0 0 1.2112 1.6559 -0.5478 C 0 0 2 0 0 0 1.3251 0.1856 -1.0035 C 0 0 0 0 0 0 3.7797 0.2672 -1.0064 C 0 0 1 0 0 0 3.7184 1.6863 -0.3933 C 0 0 0 0 0 0 2.4102 1.9443 0.3699 C 0 0 1 0 0 0 2.3310 3.3197 0.8610 N 0 0 1 0 0 0 1.1074 3.4873 1.6300 C 0 0 0 0 0 0 -0.0315 3.3076 0.7444 N 0 0 1 0 0 0 4.0016 -0.7547 0.0132 N 0 0 2 0 0 0 4.7983 -1.9288 -0.3645 C 0 0 0 0 0 0 4.8293 -2.8826 0.8451 C 0 0 0 0 0 0 3.4987 -3.2349 1.2050 O 0 0 0 0 0 0 4.3006 -2.6229 -1.6556 C 0 0 0 0 0 0 2.9291 -2.9298 -1.5103 O 0 0 0 0 0 0 2.5647 -0.0465 -1.7494 N 0 0 1 0 0 0 -5.0859 2.9884 0.4242 H 0 0 0 0 0 0 -5.7489 2.5766 -1.1384 H 0 0 0 0 0 0 -3.3892 3.3722 -1.3217 H 0 0 0 0 0 0 -3.5655 1.7364 -1.9101 H 0 0 0 0 0 0 -2.5191 2.5743 0.8360 H 0 0 0 0 0 0 -2.7752 -0.2583 -0.3234 H 0 0 0 0 0 0 -2.1183 0.1354 1.2483 H 0 0 0 0 0 0 -4.2877 1.0026 2.0125 H 0 0 0 0 0 0 -6.3055 0.8401 0.5834 H 0 0 0 0 0 0 -5.3679 0.1693 -0.7297 H 0 0 0 0 0 0 -1.1550 1.1443 -1.3259 H 0 0 0 0 0 0 -0.2131 1.2394 1.0383 H 0 0 0 0 0 0 1.2679 2.3037 -1.4255 H 0 0 0 0 0 0 0.4873 -0.0703 -1.6517 H 0 0 0 0 0 0 1.2718 -0.4858 -0.1458 H 0 0 0 0 0 0 4.6162 0.2616 -1.7079 H 0 0 0 0 0 0 3.8074 2.4152 -1.2006 H 0 0 0 0 0 0 4.5804 1.8478 0.2547 H 0 0 0 0 0 0 2.3768 1.2681 1.2257 H 0 0 0 0 0 0 3.1360 3.5209 1.4406 H 0 0 0 0 0 0 1.0781 4.4974 2.0417 H 0 0 0 0 0 0 1.0630 2.7920 2.4710 H 0 0 0 0 0 0 0.0793 3.9362 -0.0387 H 0 0 0 0 0 0 3.1196 -1.1009 0.3801 H 0 0 0 0 0 0 5.8240 -1.6075 -0.5546 H 0 0 0 0 0 0 5.4045 -3.7819 0.6185 H 0 0 0 0 0 0 5.3161 -2.3978 1.6934 H 0 0 0 0 0 0 3.5238 -3.6840 2.0394 H 0 0 0 0 0 0 4.4530 -2.0017 -2.5391 H 0 0 0 0 0 0 4.8574 -3.5454 -1.8259 H 0 0 0 0 0 0 2.8263 -3.1851 -0.5927 H 0 0 0 0 0 0 2.5968 -1.0299 -2.0293 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > ZINC03815198 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_R_18_24_13_40 > 14_R_15_10_13_43 > 21.9755 > 0.00010236 > 1 $$$$ ZINC04617774 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.5606 0.8147 1.5736 C 0 0 0 0 0 0 4.0516 0.9606 1.8286 C 0 0 0 0 0 0 3.2705 1.1270 0.5115 C 0 0 1 0 0 0 3.5648 -0.0497 -0.4452 C 0 0 0 0 0 0 5.0737 -0.1901 -0.6955 C 0 0 1 0 0 0 5.8540 -0.3522 0.6179 C 0 0 0 0 0 0 5.3992 -1.7785 -1.8493 Br 0 0 0 0 0 0 1.8514 1.1936 0.8460 N 0 0 1 0 0 0 1.0282 1.7811 -0.2032 C 0 0 1 0 0 0 -0.4723 1.5788 0.1153 C 0 0 2 0 0 0 -0.9336 0.1054 0.0155 C 0 0 0 0 0 0 -3.1605 0.7119 -0.6333 C 0 0 2 0 0 0 -2.8034 2.2129 -0.5842 C 0 0 0 0 0 0 -1.3076 2.4050 -0.8813 C 0 0 1 0 0 0 -0.9070 3.8070 -0.7914 N 0 0 1 0 0 0 0.4953 3.9302 -1.1620 C 0 0 0 0 0 0 1.3043 3.2093 -0.1914 N 0 0 1 0 0 0 -4.5655 0.5050 -0.3211 N 0 0 1 0 0 0 -5.0446 -0.8716 -0.4101 C 0 0 0 0 0 0 -6.4642 -0.9344 0.1652 C 0 0 1 0 0 0 -7.0311 -2.3586 0.2575 C 0 0 0 0 0 0 -8.2184 -2.3162 1.0375 O 0 0 0 0 0 0 -6.4265 -0.4658 1.4962 O 0 0 0 0 0 0 -2.3565 -0.0135 0.3415 N 0 0 2 0 0 0 5.9500 1.7421 1.1516 H 0 0 0 0 0 0 6.0839 0.6627 2.5182 H 0 0 0 0 0 0 3.8730 1.8204 2.4762 H 0 0 0 0 0 0 3.6935 0.0853 2.3725 H 0 0 0 0 0 0 3.5859 2.0627 0.0459 H 0 0 0 0 0 0 3.1836 -0.9806 -0.0233 H 0 0 0 0 0 0 3.0607 0.0887 -1.4016 H 0 0 0 0 0 0 5.4388 0.6819 -1.2407 H 0 0 0 0 0 0 6.9238 -0.4108 0.4134 H 0 0 0 0 0 0 5.5792 -1.2939 1.0954 H 0 0 0 0 0 0 1.5190 0.2672 1.0747 H 0 0 0 0 0 0 1.2590 1.3590 -1.1823 H 0 0 0 0 0 0 -0.6689 1.9395 1.1275 H 0 0 0 0 0 0 -0.7424 -0.2944 -0.9816 H 0 0 0 0 0 0 -0.3690 -0.5102 0.7156 H 0 0 0 0 0 0 -2.9507 0.3235 -1.6324 H 0 0 0 0 0 0 -3.4026 2.7545 -1.3174 H 0 0 0 0 0 0 -3.0511 2.6341 0.3916 H 0 0 0 0 0 0 -1.1124 2.0496 -1.8948 H 0 0 0 0 0 0 -1.4799 4.3730 -1.4059 H 0 0 0 0 0 0 0.7801 4.9836 -1.1461 H 0 0 0 0 0 0 0.6770 3.5604 -2.1734 H 0 0 0 0 0 0 1.0886 3.5674 0.7283 H 0 0 0 0 0 0 -4.8231 0.8390 0.6074 H 0 0 0 0 0 0 -4.4003 -1.5434 0.1591 H 0 0 0 0 0 0 -5.0282 -1.2174 -1.4441 H 0 0 0 0 0 0 -7.1412 -0.3034 -0.4142 H 0 0 0 0 0 0 -7.2437 -2.7524 -0.7376 H 0 0 0 0 0 0 -6.3135 -3.0320 0.7300 H 0 0 0 0 0 0 -8.5852 -3.1880 1.0798 H 0 0 0 0 0 0 -7.2239 -0.8308 1.8706 H 0 0 0 0 0 0 -2.5110 0.3804 1.2599 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > ZINC04617774 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_S_18_24_13_40 > 14_R_15_10_13_43 > 20_S_23_21_19_51 > 16.3659 > 9.94677e-05 > 1 $$$$ ZINC03815064 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.6327 0.8620 -1.2419 C 0 0 0 0 0 0 -4.1680 1.1457 -1.6123 C 0 0 0 0 0 0 -3.2579 1.1239 -0.3699 C 0 0 1 0 0 0 -3.3920 -0.2219 0.3767 C 0 0 0 0 0 0 -4.8582 -0.4951 0.7469 C 0 0 1 0 0 0 -5.7683 -0.4714 -0.4905 C 0 0 0 0 0 0 -4.9965 -2.2763 1.6238 Br 0 0 0 0 0 0 -1.8901 1.3488 -0.8231 N 0 0 1 0 0 0 -0.9874 1.7979 0.2289 C 0 0 1 0 0 0 0.4809 1.7191 -0.2535 C 0 0 2 0 0 0 1.0009 0.2698 -0.4154 C 0 0 0 0 0 0 3.2599 0.9000 0.1001 C 0 0 2 0 0 0 2.8411 2.3725 0.2939 C 0 0 0 0 0 0 1.3825 2.4336 0.7705 C 0 0 1 0 0 0 0.9156 3.8069 0.9554 N 0 0 1 0 0 0 -0.4409 3.7822 1.4792 C 0 0 0 0 0 0 -1.3167 3.1934 0.4783 N 0 0 1 0 0 0 4.6120 0.8482 -0.4102 N 0 0 1 0 0 0 5.1869 -0.4943 -0.2748 C 0 0 0 0 0 0 6.6318 -0.5474 -0.8016 C 0 0 0 0 0 0 7.2238 -1.9613 -0.7281 C 0 0 0 0 0 0 6.4800 -2.8992 -0.3613 O 0 0 0 0 0 0 2.3902 0.2630 -0.8777 N 0 0 1 0 0 0 8.4227 -2.0786 -1.0590 O 0 5 0 0 0 0 -6.0147 1.6739 -0.6219 H 0 0 0 0 0 0 -6.2468 0.8461 -2.1428 H 0 0 0 0 0 0 -4.0974 2.1164 -2.1055 H 0 0 0 0 0 0 -3.8308 0.4055 -2.3395 H 0 0 0 0 0 0 -3.5632 1.9384 0.2897 H 0 0 0 0 0 0 -3.0197 -1.0359 -0.2468 H 0 0 0 0 0 0 -2.7905 -0.2260 1.2856 H 0 0 0 0 0 0 -5.1957 0.2458 1.4732 H 0 0 0 0 0 0 -6.8059 -0.6329 -0.1956 H 0 0 0 0 0 0 -5.5046 -1.2947 -1.1561 H 0 0 0 0 0 0 -1.5233 0.5140 -1.2598 H 0 0 0 0 0 0 -1.1066 1.2121 1.1414 H 0 0 0 0 0 0 0.5692 2.2277 -1.2164 H 0 0 0 0 0 0 0.3944 -0.2651 -1.1459 H 0 0 0 0 0 0 0.9201 -0.2759 0.5260 H 0 0 0 0 0 0 3.2084 0.3768 1.0580 H 0 0 0 0 0 0 2.9554 2.9255 -0.6399 H 0 0 0 0 0 0 3.4993 2.8467 1.0228 H 0 0 0 0 0 0 1.3179 1.9139 1.7280 H 0 0 0 0 0 0 1.5376 4.2901 1.5915 H 0 0 0 0 0 0 -0.7667 4.8048 1.6754 H 0 0 0 0 0 0 -0.4986 3.2354 2.4228 H 0 0 0 0 0 0 -1.1695 3.6952 -0.3860 H 0 0 0 0 0 0 4.6343 1.1340 -1.3787 H 0 0 0 0 0 0 5.1778 -0.8049 0.7711 H 0 0 0 0 0 0 4.5877 -1.2220 -0.8235 H 0 0 0 0 0 0 6.6772 -0.2257 -1.8410 H 0 0 0 0 0 0 7.2735 0.1191 -0.2264 H 0 0 0 0 0 0 2.7107 -0.6912 -1.0001 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 23 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 23 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 23 53 1 0 0 0 M CHG 1 24 -1 M END > ZINC03815064 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_R_23_18_13_40 > 14_R_15_10_13_43 > 18.8105 > 7.55304e-05 > 1 $$$$ ZINC03815087 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -6.6648 3.0403 -2.0090 C 0 0 0 0 0 0 -7.0018 2.3488 0.3219 C 0 0 0 0 0 0 -4.9831 1.6102 -0.9175 C 0 0 0 0 0 0 -3.9889 1.5274 0.2561 C 0 0 0 0 0 0 -3.0046 0.4949 -0.0250 N 0 0 2 0 0 0 -2.1333 0.2544 1.1128 C 0 0 2 0 0 0 -0.7719 -0.2700 0.6211 C 0 0 0 0 0 0 -0.8496 -1.7073 0.0814 C 0 0 2 0 0 0 -1.4612 -2.5873 1.1848 C 0 0 1 0 0 0 -2.8599 -2.0764 1.5539 C 0 0 0 0 0 0 -1.4973 -3.9802 0.7514 N 0 0 2 0 0 0 -0.1921 -4.4802 0.3163 C 0 0 0 0 0 0 0.3011 -3.6452 -0.7726 N 0 0 2 0 0 0 0.5224 -2.2854 -0.3138 C 0 0 1 0 0 0 1.0841 -1.5774 -1.4537 N 0 0 1 0 0 0 2.4711 -1.1848 -1.2253 C 0 0 1 0 0 0 3.1013 -0.8683 -2.5954 C 0 0 0 0 0 0 4.5498 -0.3732 -2.4495 C 0 0 0 0 0 0 4.6296 0.8534 -1.5278 C 0 0 0 0 0 0 4.0022 0.5480 -0.1595 C 0 0 2 0 0 0 2.5583 0.0453 -0.2964 C 0 0 0 0 0 0 4.0021 2.2043 0.9436 Br 0 0 0 0 0 0 -6.0063 2.6721 -0.7316 N 0 3 0 0 0 0 -2.7912 -0.6865 2.0173 N 0 0 2 0 0 0 -7.2148 2.1959 -2.4290 H 0 0 0 0 0 0 -7.3687 3.8620 -1.8653 H 0 0 0 0 0 0 -5.9336 3.3680 -2.7500 H 0 0 0 0 0 0 -6.5306 2.2030 1.2943 H 0 0 0 0 0 0 -7.7230 3.1597 0.4382 H 0 0 0 0 0 0 -7.5572 1.4413 0.0775 H 0 0 0 0 0 0 -4.4191 1.8145 -1.8299 H 0 0 0 0 0 0 -5.4724 0.6456 -1.0710 H 0 0 0 0 0 0 -4.5063 1.2776 1.1830 H 0 0 0 0 0 0 -3.4805 2.4812 0.4108 H 0 0 0 0 0 0 -2.4020 0.7427 -0.8037 H 0 0 0 0 0 0 -1.9470 1.1980 1.6317 H 0 0 0 0 0 0 -0.0708 -0.2466 1.4565 H 0 0 0 0 0 0 -0.3566 0.3962 -0.1348 H 0 0 0 0 0 0 -1.5084 -1.7124 -0.7881 H 0 0 0 0 0 0 -0.8271 -2.5201 2.0712 H 0 0 0 0 0 0 -3.5275 -2.1529 0.6947 H 0 0 0 0 0 0 -3.2843 -2.7062 2.3373 H 0 0 0 0 0 0 -2.2107 -4.1265 0.0456 H 0 0 0 0 0 0 0.5219 -4.4792 1.1429 H 0 0 0 0 0 0 -0.2747 -5.5135 -0.0253 H 0 0 0 0 0 0 -0.3843 -3.6678 -1.5116 H 0 0 0 0 0 0 1.1979 -2.2904 0.5452 H 0 0 0 0 0 0 1.1151 -2.2367 -2.2169 H 0 0 0 0 0 0 3.0158 -2.0226 -0.7839 H 0 0 0 0 0 0 2.5142 -0.1057 -3.1099 H 0 0 0 0 0 0 3.0871 -1.7536 -3.2326 H 0 0 0 0 0 0 5.1730 -1.1743 -2.0495 H 0 0 0 0 0 0 4.9590 -0.1267 -3.4299 H 0 0 0 0 0 0 5.6678 1.1645 -1.4032 H 0 0 0 0 0 0 4.1101 1.6931 -1.9918 H 0 0 0 0 0 0 4.6052 -0.1908 0.3713 H 0 0 0 0 0 0 1.9391 0.8500 -0.6940 H 0 0 0 0 0 0 2.1730 -0.1878 0.6954 H 0 0 0 0 0 0 -5.5087 3.4978 -0.4248 H 0 0 0 0 0 0 -3.7063 -0.3671 2.3070 H 0 0 0 0 0 0 1 23 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 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 23 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 40 1 0 0 0 10 24 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 23 59 1 0 0 0 24 60 1 0 0 0 M CHG 1 23 1 M END > ZINC03815087 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_24_5_7_36 > 8_R_14_9_7_39 > 9_S_11_10_8_40 > 14_R_13_15_8_47 > 16_S_15_21_17_49 > 20_R_22_21_19_56 > 0.285839 > 4.31013e-05 > 1 $$$$ ZINC03815040 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.8354 -1.2946 -2.4554 C 0 0 0 0 0 0 2.6903 -0.2811 -2.2957 C 0 0 0 0 0 0 2.0673 -0.3459 -0.8878 C 0 0 1 0 0 0 3.1531 -0.1461 0.1927 C 0 0 0 0 0 0 4.2942 -1.1611 0.0265 C 0 0 1 0 0 0 4.9118 -1.0926 -1.3779 C 0 0 0 0 0 0 5.7045 -0.7836 1.3783 Br 0 0 0 0 0 0 1.0424 0.6894 -0.8130 N 0 0 2 0 0 0 0.1743 0.5662 0.3516 C 0 0 2 0 0 0 -1.3173 0.7566 0.0107 C 0 0 2 0 0 0 -1.8456 -0.1834 -1.0858 C 0 0 0 0 0 0 -3.3423 0.0427 -1.3739 C 0 0 1 0 0 0 -3.1759 2.3633 -0.5097 C 0 0 0 0 0 0 -1.6595 2.2151 -0.3238 C 0 0 1 0 0 0 -1.1733 3.0810 0.7395 N 0 0 2 0 0 0 0.2662 2.9401 0.9380 C 0 0 0 0 0 0 0.5594 1.5678 1.3367 N 0 0 2 0 0 0 -4.1662 -0.4767 -0.2932 N 0 0 2 0 0 0 -5.6078 -0.4980 -0.5909 C 0 0 0 0 0 0 -6.3703 -1.1009 0.5939 C 0 0 1 0 0 0 -7.8379 -1.4323 0.2921 C 0 0 0 0 0 0 -8.2714 -2.2267 1.3695 O 0 0 0 0 0 0 -5.6902 -2.3076 0.8665 O 0 0 0 0 0 0 -3.6600 1.4603 -1.5606 N 0 0 1 0 0 0 3.4399 -2.3093 -2.3938 H 0 0 0 0 0 0 4.2815 -1.1977 -3.4459 H 0 0 0 0 0 0 3.0751 0.7229 -2.4853 H 0 0 0 0 0 0 1.9325 -0.4706 -3.0570 H 0 0 0 0 0 0 1.6013 -1.3253 -0.7623 H 0 0 0 0 0 0 3.5562 0.8660 0.1279 H 0 0 0 0 0 0 2.7314 -0.2511 1.1924 H 0 0 0 0 0 0 3.9265 -2.1689 0.2247 H 0 0 0 0 0 0 5.6943 -1.8456 -1.4807 H 0 0 0 0 0 0 5.3949 -0.1246 -1.5199 H 0 0 0 0 0 0 0.4611 0.6256 -1.6367 H 0 0 0 0 0 0 0.2919 -0.4212 0.8029 H 0 0 0 0 0 0 -1.8627 0.5007 0.9208 H 0 0 0 0 0 0 -1.6664 -1.2234 -0.8094 H 0 0 0 0 0 0 -1.2899 -0.0193 -2.0088 H 0 0 0 0 0 0 -3.5876 -0.5023 -2.2883 H 0 0 0 0 0 0 -3.6923 2.1593 0.4289 H 0 0 0 0 0 0 -3.4163 3.3954 -0.7693 H 0 0 0 0 0 0 -1.1617 2.4906 -1.2549 H 0 0 0 0 0 0 -1.6403 2.8506 1.6104 H 0 0 0 0 0 0 0.6072 3.6190 1.7211 H 0 0 0 0 0 0 0.8164 3.2025 0.0318 H 0 0 0 0 0 0 1.5520 1.4896 1.5125 H 0 0 0 0 0 0 -4.0112 0.0903 0.5355 H 0 0 0 0 0 0 -5.9821 0.5076 -0.7920 H 0 0 0 0 0 0 -5.7949 -1.0844 -1.4922 H 0 0 0 0 0 0 -6.2991 -0.4450 1.4640 H 0 0 0 0 0 0 -8.4494 -0.5338 0.2004 H 0 0 0 0 0 0 -7.9303 -2.0018 -0.6338 H 0 0 0 0 0 0 -7.5017 -2.7514 1.5790 H 0 0 0 0 0 0 -4.8080 -2.1296 0.5465 H 0 0 0 0 0 0 -3.2646 1.7701 -2.4450 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > ZINC03815040 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_S_17_8_10_36 > 10_R_9_14_11_37 > 12_R_18_24_11_40 > 14_S_15_13_10_43 > 20_S_23_21_19_51 > -34.6846 > 6.95592e-05 > 1 $$$$ ZINC03815049 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.9180 0.2238 -2.2879 C 0 0 0 0 0 0 3.4142 -0.0927 -2.2525 C 0 0 0 0 0 0 3.0156 -0.8216 -0.9541 C 0 0 1 0 0 0 3.4477 0.0008 0.2814 C 0 0 0 0 0 0 4.9535 0.3080 0.2368 C 0 0 1 0 0 0 5.3427 1.0380 -1.0566 C 0 0 0 0 0 0 5.4492 1.4385 1.7983 Br 0 0 0 0 0 0 1.5697 -1.0200 -0.9952 N 0 0 2 0 0 0 1.0117 -1.8570 0.0608 C 0 0 1 0 0 0 -0.5158 -1.9651 -0.0915 C 0 0 2 0 0 0 -1.2468 -0.6223 0.0540 C 0 0 0 0 0 0 -2.7625 -0.8374 -0.0831 C 0 0 2 0 0 0 -2.5791 -3.0813 0.8646 C 0 0 0 0 0 0 -1.0569 -2.9116 0.9977 C 0 0 1 0 0 0 -0.3677 -4.1970 0.9202 N 0 0 2 0 0 0 1.0875 -4.0666 0.9941 C 0 0 0 0 0 0 1.5576 -3.2014 -0.0806 N 0 0 1 0 0 0 -3.4446 0.4178 0.1299 N 0 0 1 0 0 0 -4.8220 0.3684 -0.3724 C 0 0 0 0 0 0 -5.5528 1.7065 -0.1644 C 0 0 0 0 0 0 -7.0135 1.6477 -0.6320 C 0 0 0 0 0 0 -7.4655 0.5525 -1.0367 O 0 0 0 0 0 0 -3.2445 -1.7800 0.9206 N 0 0 2 0 0 0 -7.6621 2.7132 -0.5617 O 0 5 0 0 0 0 5.4868 -0.7060 -2.3279 H 0 0 0 0 0 0 5.1597 0.7741 -3.1977 H 0 0 0 0 0 0 2.8515 0.8386 -2.3410 H 0 0 0 0 0 0 3.1516 -0.6967 -3.1218 H 0 0 0 0 0 0 3.5174 -1.7903 -0.9356 H 0 0 0 0 0 0 2.8824 0.9332 0.3227 H 0 0 0 0 0 0 3.2291 -0.5375 1.2032 H 0 0 0 0 0 0 5.5164 -0.6219 0.3264 H 0 0 0 0 0 0 6.4182 1.2180 -1.0767 H 0 0 0 0 0 0 4.8640 2.0183 -1.0824 H 0 0 0 0 0 0 1.2523 -1.3071 -1.9080 H 0 0 0 0 0 0 1.2536 -1.4492 1.0435 H 0 0 0 0 0 0 -0.7594 -2.3725 -1.0740 H 0 0 0 0 0 0 -1.0070 -0.1699 1.0172 H 0 0 0 0 0 0 -0.9063 0.0783 -0.7093 H 0 0 0 0 0 0 -2.9774 -1.2017 -1.0906 H 0 0 0 0 0 0 -2.8233 -3.5807 -0.0740 H 0 0 0 0 0 0 -2.9525 -3.7209 1.6655 H 0 0 0 0 0 0 -0.8520 -2.4640 1.9723 H 0 0 0 0 0 0 -0.6604 -4.7024 0.0912 H 0 0 0 0 0 0 1.3904 -3.6549 1.9593 H 0 0 0 0 0 0 1.5620 -5.0451 0.9067 H 0 0 0 0 0 0 1.2967 -3.5991 -0.9680 H 0 0 0 0 0 0 -3.4467 0.6565 1.1110 H 0 0 0 0 0 0 -4.8262 0.1231 -1.4357 H 0 0 0 0 0 0 -5.3831 -0.4187 0.1330 H 0 0 0 0 0 0 -5.5548 1.9871 0.8878 H 0 0 0 0 0 0 -5.0533 2.5044 -0.7129 H 0 0 0 0 0 0 -4.2455 -1.9053 0.7882 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 23 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 23 53 1 0 0 0 M CHG 1 24 -1 M END > ZINC03815049 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_R_23_18_11_40 > 14_S_15_13_10_43 > -29.0562 > 7.17534e-05 > 1 $$$$ ZINC03815243 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 7.4511 -1.5555 0.9470 C 0 0 0 0 0 0 8.1775 -0.0993 -0.9066 C 0 0 0 0 0 0 6.2580 -1.6315 -1.2311 C 0 0 0 0 0 0 4.7948 -1.6741 -0.7693 C 0 0 0 0 0 0 4.3617 -0.2949 -0.5608 N 0 0 2 0 0 0 3.0648 -0.2072 0.0839 C 0 0 1 0 0 0 2.8921 1.2528 0.5652 C 0 0 0 0 0 0 1.4587 1.5087 1.0514 C 0 0 2 0 0 0 0.4842 1.1742 -0.0908 C 0 0 1 0 0 0 0.7126 -0.3046 -0.4751 C 0 0 0 0 0 0 -0.9628 1.4728 0.3694 C 0 0 1 0 0 0 -1.0151 2.8449 0.8442 N 0 0 1 0 0 0 -0.0907 3.0877 1.9389 C 0 0 0 0 0 0 1.2716 2.8987 1.4598 N 0 0 1 0 0 0 -1.8810 1.3991 -0.7590 N 0 0 2 0 0 0 -3.2879 1.3952 -0.3692 C 0 0 1 0 0 0 -4.1162 1.8105 -1.5997 C 0 0 0 0 0 0 -5.6247 1.7612 -1.3060 C 0 0 0 0 0 0 -6.0521 0.3707 -0.8103 C 0 0 0 0 0 0 -5.2261 -0.0474 0.4158 C 0 0 2 0 0 0 -3.7191 -0.0025 0.1269 C 0 0 0 0 0 0 -5.7261 -1.8997 0.9434 Br 0 0 0 0 0 0 7.0467 -0.8183 -0.2742 N 0 3 0 0 0 0 2.0856 -0.5399 -0.9387 N 0 0 2 0 0 0 7.9340 -0.8863 1.6609 H 0 0 0 0 0 0 6.5891 -1.9945 1.4507 H 0 0 0 0 0 0 8.1514 -2.3585 0.7113 H 0 0 0 0 0 0 7.8317 0.5266 -1.7310 H 0 0 0 0 0 0 8.6727 0.5569 -0.1889 H 0 0 0 0 0 0 8.9207 -0.7965 -1.2973 H 0 0 0 0 0 0 6.6726 -2.6367 -1.3293 H 0 0 0 0 0 0 6.2942 -1.1857 -2.2273 H 0 0 0 0 0 0 4.6971 -2.2471 0.1545 H 0 0 0 0 0 0 4.1712 -2.1666 -1.5182 H 0 0 0 0 0 0 4.2128 0.1812 -1.4484 H 0 0 0 0 0 0 2.9847 -0.8883 0.9347 H 0 0 0 0 0 0 3.1206 1.9506 -0.2432 H 0 0 0 0 0 0 3.5992 1.4656 1.3677 H 0 0 0 0 0 0 1.2526 0.8623 1.9063 H 0 0 0 0 0 0 0.7155 1.8021 -0.9546 H 0 0 0 0 0 0 0.0271 -0.5852 -1.2752 H 0 0 0 0 0 0 0.4874 -0.9541 0.3725 H 0 0 0 0 0 0 -1.2467 0.7877 1.1694 H 0 0 0 0 0 0 -0.7919 3.4662 0.0790 H 0 0 0 0 0 0 -0.2138 4.1164 2.2823 H 0 0 0 0 0 0 -0.3119 2.4351 2.7862 H 0 0 0 0 0 0 1.9200 3.1562 2.1934 H 0 0 0 0 0 0 -1.6922 0.5904 -1.3334 H 0 0 0 0 0 0 -3.4575 2.1315 0.4190 H 0 0 0 0 0 0 -3.8390 2.8192 -1.9100 H 0 0 0 0 0 0 -3.8950 1.1564 -2.4443 H 0 0 0 0 0 0 -5.8749 2.5117 -0.5549 H 0 0 0 0 0 0 -6.1868 2.0250 -2.2026 H 0 0 0 0 0 0 -7.1150 0.3695 -0.5645 H 0 0 0 0 0 0 -5.9205 -0.3592 -1.6104 H 0 0 0 0 0 0 -5.4614 0.6016 1.2611 H 0 0 0 0 0 0 -3.4788 -0.7566 -0.6236 H 0 0 0 0 0 0 -3.1805 -0.2800 1.0326 H 0 0 0 0 0 0 6.3587 -0.1219 0.0070 H 0 0 0 0 0 0 2.1355 -1.5189 -1.1889 H 0 0 0 0 0 0 1 23 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 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 23 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 40 1 0 0 0 10 24 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 23 59 1 0 0 0 24 60 1 0 0 0 M CHG 1 23 1 M END > ZINC03815243 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_5_24_7_36 > 8_R_14_9_7_39 > 9_R_11_8_10_40 > 11_R_12_15_9_43 > 16_S_15_21_17_49 > 20_R_22_21_19_56 > 37.2882 > 9.67529e-05 > 1 $$$$ ZINC03815026 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.6618 1.6965 -0.2065 C 0 0 0 0 0 0 -6.1657 1.9344 0.0056 C 0 0 0 0 0 0 -5.4931 0.6929 -0.1370 O 0 0 0 0 0 0 -4.1227 0.6545 0.0118 C 0 0 0 0 0 0 -3.3369 1.7964 0.3034 C 0 0 0 0 0 0 -1.9392 1.6754 0.4412 C 0 0 0 0 0 0 -1.1211 2.7874 0.7238 C 0 0 0 0 0 0 0.2195 2.6868 0.8571 N 0 0 0 0 0 0 0.8181 1.4976 0.7283 N 0 0 0 0 0 0 0.1007 0.3802 0.4599 C 0 0 0 0 0 0 -1.3087 0.4198 0.2972 C 0 0 0 0 0 0 -2.0911 -0.7210 -0.0023 C 0 0 0 0 0 0 -3.4968 -0.6066 -0.1457 C 0 0 0 0 0 0 -4.3200 -1.6741 -0.4377 O 0 0 0 0 0 0 -3.7431 -2.9510 -0.6618 C 0 0 0 0 0 0 -4.8674 -3.9332 -0.9947 C 0 0 0 0 0 0 0.7730 -0.7861 0.3717 N 0 0 0 0 0 0 2.0709 -1.1422 0.4511 C 0 0 0 0 0 0 2.4191 -2.3061 1.1687 C 0 0 0 0 0 0 3.7649 -2.7145 1.2524 C 0 0 0 0 0 0 4.7705 -1.9647 0.6124 C 0 0 0 0 0 0 4.4297 -0.8072 -0.1118 C 0 0 0 0 0 0 3.0846 -0.3988 -0.1947 C 0 0 0 0 0 0 5.8728 0.2588 -1.0391 Br 0 0 0 0 0 0 -8.0508 0.9873 0.5244 H 0 0 0 0 0 0 -7.8546 1.2915 -1.2002 H 0 0 0 0 0 0 -8.2243 2.6248 -0.1068 H 0 0 0 0 0 0 -5.8009 2.6522 -0.7307 H 0 0 0 0 0 0 -5.9979 2.3466 1.0018 H 0 0 0 0 0 0 -3.7789 2.7717 0.4237 H 0 0 0 0 0 0 -1.5421 3.7750 0.8434 H 0 0 0 0 0 0 -1.6049 -1.6694 -0.1369 H 0 0 0 0 0 0 -3.0355 -2.9095 -1.4914 H 0 0 0 0 0 0 -3.2122 -3.2906 0.2287 H 0 0 0 0 0 0 -4.4738 -4.9333 -1.1763 H 0 0 0 0 0 0 -5.5839 -3.9972 -0.1755 H 0 0 0 0 0 0 -5.4083 -3.6176 -1.8871 H 0 0 0 0 0 0 0.1448 -1.5646 0.4578 H 0 0 0 0 0 0 1.6621 -2.8910 1.6708 H 0 0 0 0 0 0 4.0266 -3.6020 1.8094 H 0 0 0 0 0 0 5.8041 -2.2728 0.6736 H 0 0 0 0 0 0 2.8407 0.4916 -0.7556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 M END > ZINC03815026 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 18.162 > 6.72761e-05 > 1 $$$$ ZINC03815051 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.0394 0.5271 -1.4444 C 0 0 0 0 0 0 -4.5745 0.8721 -1.7578 C 0 0 0 0 0 0 -3.7292 0.9613 -0.4735 C 0 0 1 0 0 0 -3.8317 -0.3507 0.3353 C 0 0 0 0 0 0 -5.2982 -0.6863 0.6474 C 0 0 1 0 0 0 -6.1437 -0.7732 -0.6325 C 0 0 0 0 0 0 -5.3848 -2.4280 1.6065 Br 0 0 0 0 0 0 -2.3527 1.2343 -0.8702 N 0 0 1 0 0 0 -1.5320 1.7886 0.1986 C 0 0 1 0 0 0 -0.0360 1.7485 -0.1956 C 0 0 2 0 0 0 0.5537 0.3175 -0.2332 C 0 0 0 0 0 0 2.7529 1.0843 0.3632 C 0 0 2 0 0 0 2.2573 2.5440 0.4372 C 0 0 0 0 0 0 0.7724 2.5669 0.8279 C 0 0 1 0 0 0 0.2369 3.9255 0.8938 N 0 0 1 0 0 0 -1.1453 3.8734 1.3433 C 0 0 0 0 0 0 -1.9364 3.1792 0.3394 N 0 0 1 0 0 0 4.1315 1.0727 -0.0729 N 0 0 1 0 0 0 4.7933 -0.2005 0.1792 C 0 0 0 0 0 0 6.2281 -0.1610 -0.3538 C 0 0 0 0 0 0 6.9541 -1.4975 -0.1143 C 0 0 0 0 0 0 8.3681 -1.5281 -0.6946 C 0 0 0 0 0 0 8.7728 -0.5353 -1.3377 O 0 0 0 0 0 0 1.9680 0.3434 -0.6134 N 0 0 1 0 0 0 9.0205 -2.5717 -0.4828 O 0 5 0 0 0 0 -6.4945 1.3465 -0.8865 H 0 0 0 0 0 0 -6.6051 0.4336 -2.3719 H 0 0 0 0 0 0 -4.5296 1.8198 -2.2967 H 0 0 0 0 0 0 -4.1627 0.1166 -2.4287 H 0 0 0 0 0 0 -4.1083 1.7908 0.1267 H 0 0 0 0 0 0 -3.3858 -1.1731 -0.2258 H 0 0 0 0 0 0 -3.2786 -0.2767 1.2715 H 0 0 0 0 0 0 -5.7118 0.0690 1.3174 H 0 0 0 0 0 0 -7.1852 -0.9764 -0.3804 H 0 0 0 0 0 0 -5.8038 -1.6125 -1.2411 H 0 0 0 0 0 0 -1.9224 0.4000 -1.2449 H 0 0 0 0 0 0 -1.6787 1.2561 1.1391 H 0 0 0 0 0 0 0.0863 2.1996 -1.1832 H 0 0 0 0 0 0 0.0141 -0.2876 -0.9616 H 0 0 0 0 0 0 0.4376 -0.1712 0.7353 H 0 0 0 0 0 0 2.6747 0.6217 1.3498 H 0 0 0 0 0 0 2.4001 3.0424 -0.5233 H 0 0 0 0 0 0 2.8506 3.0957 1.1675 H 0 0 0 0 0 0 0.6740 2.1076 1.8129 H 0 0 0 0 0 0 0.8002 4.4832 1.5239 H 0 0 0 0 0 0 -1.5250 4.8907 1.4502 H 0 0 0 0 0 0 -1.2339 3.3887 2.3178 H 0 0 0 0 0 0 -1.7687 3.6340 -0.5472 H 0 0 0 0 0 0 4.2127 1.3295 -1.0481 H 0 0 0 0 0 0 4.7995 -0.4088 1.2501 H 0 0 0 0 0 0 4.2539 -1.0130 -0.3084 H 0 0 0 0 0 0 6.2261 0.0583 -1.4227 H 0 0 0 0 0 0 6.7902 0.6430 0.1239 H 0 0 0 0 0 0 7.0251 -1.7053 0.9526 H 0 0 0 0 0 0 6.3985 -2.3181 -0.5661 H 0 0 0 0 0 0 2.3306 -0.5989 -0.6759 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 24 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 56 1 0 0 0 M CHG 1 25 -1 M END > ZINC03815051 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_30 > 5_R_7_4_6_33 > 9_R_17_8_10_37 > 10_R_9_14_11_38 > 12_R_24_18_13_41 > 14_R_15_10_13_44 > -3.12808 > 6.62485e-05 > 1 $$$$ ZINC03815044 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.9318 3.1961 -0.9162 C 0 0 0 0 0 0 4.5987 1.9748 -0.6368 O 0 0 0 0 0 0 3.8500 0.8704 -0.2919 C 0 0 0 0 0 0 2.4420 0.8947 -0.1449 C 0 0 0 0 0 0 1.7399 -0.2783 0.2123 C 0 0 0 0 0 0 2.4376 -1.4904 0.4158 C 0 0 0 0 0 0 3.8356 -1.5048 0.2706 C 0 0 0 0 0 0 4.5525 -0.3371 -0.0793 C 0 0 0 0 0 0 5.9235 -0.3014 -0.2331 O 0 0 0 0 0 0 6.6603 -1.4978 -0.0331 C 0 0 0 0 0 0 1.7912 -2.6184 0.7443 N 0 0 0 0 0 0 0.4727 -2.5510 0.8662 C 0 0 0 0 0 0 -0.2792 -1.4716 0.7017 N 0 0 0 0 0 0 0.3413 -0.3299 0.3786 C 0 0 0 0 0 0 -0.4253 0.7735 0.2320 N 0 0 0 0 0 0 -1.7417 1.0467 0.3388 C 0 0 0 0 0 0 -2.1430 2.2440 0.9677 C 0 0 0 0 0 0 -3.5096 2.5631 1.0821 C 0 0 0 0 0 0 -4.4835 1.6901 0.5597 C 0 0 0 0 0 0 -4.0953 0.4963 -0.0856 C 0 0 0 0 0 0 -2.7242 0.1820 -0.1914 C 0 0 0 0 0 0 -5.1408 -0.4537 -0.6503 C 0 0 0 0 0 0 -6.2610 0.2012 -0.9593 F 0 0 0 0 0 0 -4.6887 -1.0514 -1.7533 F 0 0 0 0 0 0 -5.4270 -1.3850 0.2581 F 0 0 0 0 0 0 3.2375 3.0906 -1.7509 H 0 0 0 0 0 0 3.3968 3.5678 -0.0414 H 0 0 0 0 0 0 4.6682 3.9499 -1.1951 H 0 0 0 0 0 0 1.8953 1.8061 -0.3129 H 0 0 0 0 0 0 4.3295 -2.4464 0.4371 H 0 0 0 0 0 0 6.5451 -1.8711 0.9853 H 0 0 0 0 0 0 6.3608 -2.2728 -0.7399 H 0 0 0 0 0 0 7.7197 -1.2980 -0.1928 H 0 0 0 0 0 0 -0.0397 -3.4650 1.1284 H 0 0 0 0 0 0 0.1408 1.6029 0.2212 H 0 0 0 0 0 0 -1.4106 2.9231 1.3801 H 0 0 0 0 0 0 -3.8117 3.4762 1.5741 H 0 0 0 0 0 0 -5.5320 1.9336 0.6535 H 0 0 0 0 0 0 -2.4348 -0.7366 -0.6807 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 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03815044 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -90.1146 > 9.73217e-05 > 1 $$$$ ZINC03815272 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.2332 2.6273 0.9641 C 0 0 0 0 0 0 -4.8515 2.3060 0.8893 O 0 0 0 0 0 0 -4.4948 1.0845 0.3674 C 0 0 0 0 0 0 -5.4130 0.1202 -0.1130 C 0 0 0 0 0 0 -4.9473 -1.1043 -0.6269 C 0 0 0 0 0 0 -3.5725 -1.3967 -0.6778 C 0 0 0 0 0 0 -2.6546 -0.4319 -0.2023 C 0 0 0 0 0 0 -3.1182 0.7979 0.3192 C 0 0 0 0 0 0 -1.2919 -0.7793 -0.2809 C 0 0 0 0 0 0 -0.9035 -1.9623 -0.7757 N 0 0 0 0 0 0 -1.8511 -2.7900 -1.1941 C 0 0 0 0 0 0 -3.1585 -2.5710 -1.1711 N 0 0 0 0 0 0 -0.3286 0.0760 0.1279 N 0 0 0 0 0 0 1.0216 0.0923 0.1015 C 0 0 0 0 0 0 1.7807 -1.0456 0.4468 C 0 0 0 0 0 0 3.1960 -1.0061 0.4338 C 0 0 0 0 0 0 3.8408 0.2028 0.0860 C 0 0 0 0 0 0 3.0982 1.3536 -0.2595 C 0 0 0 0 0 0 1.6834 1.2880 -0.2438 C 0 0 0 0 0 0 3.8120 2.4900 -0.5842 O 0 0 0 0 0 0 3.0996 3.6289 -1.0418 C 0 0 0 0 0 0 5.2101 0.2633 0.0593 O 0 0 0 0 0 0 5.7846 0.4801 1.3364 C 0 0 0 0 0 0 3.9959 -2.0865 0.7497 O 0 0 0 0 0 0 3.3728 -3.3450 0.9578 C 0 0 0 0 0 0 -6.6921 2.6489 -0.0253 H 0 0 0 0 0 0 -6.3483 3.6191 1.4014 H 0 0 0 0 0 0 -6.7730 1.9234 1.5990 H 0 0 0 0 0 0 -6.4775 0.2949 -0.0966 H 0 0 0 0 0 0 -5.6441 -1.8424 -0.9919 H 0 0 0 0 0 0 -2.4330 1.5395 0.6973 H 0 0 0 0 0 0 -1.5243 -3.7393 -1.5923 H 0 0 0 0 0 0 -0.7217 0.9806 0.3186 H 0 0 0 0 0 0 1.2560 -1.9473 0.7203 H 0 0 0 0 0 0 1.0913 2.1516 -0.5012 H 0 0 0 0 0 0 3.8091 4.4126 -1.3071 H 0 0 0 0 0 0 2.5121 3.4015 -1.9324 H 0 0 0 0 0 0 2.4445 4.0270 -0.2660 H 0 0 0 0 0 0 5.4241 1.4112 1.7760 H 0 0 0 0 0 0 5.5618 -0.3389 2.0214 H 0 0 0 0 0 0 6.8678 0.5514 1.2412 H 0 0 0 0 0 0 2.7868 -3.6499 0.0894 H 0 0 0 0 0 0 4.1392 -4.1026 1.1204 H 0 0 0 0 0 0 2.7319 -3.3305 1.8403 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 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 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03815272 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -76.5502 > 5.45709e-05 > 1 $$$$ ZINC03815172 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -3.1441 1.7297 -2.2492 C 0 0 0 0 0 0 -1.2047 2.7852 -1.1616 C 0 0 0 0 0 0 -3.3407 2.5955 0.0620 C 0 0 0 0 0 0 -3.0175 1.9833 1.4321 C 0 0 0 0 0 0 -3.4569 0.5826 1.4187 N 0 0 2 0 0 0 -4.7745 0.5328 2.0677 C 0 0 0 0 0 0 -2.4586 -0.2954 2.0535 C 0 0 2 0 0 0 -1.2441 -0.4867 1.1116 C 0 0 0 0 0 0 -1.5960 -1.3516 -0.1144 C 0 0 2 0 0 0 -2.0893 -2.7093 0.4178 C 0 0 1 0 0 0 -3.3331 -2.5067 1.2882 C 0 0 0 0 0 0 -2.3521 -3.6260 -0.6858 N 0 0 2 0 0 0 -1.2336 -3.7671 -1.6163 C 0 0 0 0 0 0 -0.8970 -2.4490 -2.1398 N 0 0 2 0 0 0 -0.4146 -1.5917 -1.0728 C 0 0 1 0 0 0 0.0024 -0.3779 -1.7617 N 0 0 1 0 0 0 1.4467 -0.1824 -1.6200 C 0 0 1 0 0 0 1.9370 0.6942 -2.7898 C 0 0 0 0 0 0 3.4397 0.9954 -2.6731 C 0 0 0 0 0 0 3.7690 1.6693 -1.3328 C 0 0 0 0 0 0 3.2875 0.8066 -0.1566 C 0 0 2 0 0 0 1.7966 0.4625 -0.2633 C 0 0 0 0 0 0 3.5778 1.8032 1.5398 Br 0 0 0 0 0 0 -2.4522 2.0093 -0.9710 N 0 3 0 0 0 0 -3.0275 -1.6010 2.3981 N 0 0 2 0 0 0 -3.5013 2.6479 -2.7181 H 0 0 0 0 0 0 -2.4734 1.2270 -2.9481 H 0 0 0 0 0 0 -3.9991 1.0706 -2.0892 H 0 0 0 0 0 0 -0.6573 2.8889 -0.2242 H 0 0 0 0 0 0 -0.5473 2.2897 -1.8733 H 0 0 0 0 0 0 -1.4131 3.7854 -1.5446 H 0 0 0 0 0 0 -4.3908 2.4153 -0.1763 H 0 0 0 0 0 0 -3.2267 3.6807 0.0932 H 0 0 0 0 0 0 -3.5141 2.5445 2.2275 H 0 0 0 0 0 0 -1.9530 2.0872 1.6454 H 0 0 0 0 0 0 -4.7009 0.7479 3.1357 H 0 0 0 0 0 0 -5.4651 1.2539 1.6284 H 0 0 0 0 0 0 -5.2457 -0.4441 1.9548 H 0 0 0 0 0 0 -2.1222 0.1796 2.9789 H 0 0 0 0 0 0 -0.4513 -0.9833 1.6736 H 0 0 0 0 0 0 -0.8171 0.4623 0.8016 H 0 0 0 0 0 0 -2.4115 -0.8767 -0.6592 H 0 0 0 0 0 0 -1.3030 -3.1432 1.0392 H 0 0 0 0 0 0 -4.1544 -2.1097 0.6904 H 0 0 0 0 0 0 -3.6684 -3.4687 1.6795 H 0 0 0 0 0 0 -3.2386 -3.4436 -1.1450 H 0 0 0 0 0 0 -0.3668 -4.2118 -1.1217 H 0 0 0 0 0 0 -1.5023 -4.4341 -2.4376 H 0 0 0 0 0 0 -1.7390 -2.0938 -2.5642 H 0 0 0 0 0 0 0.4081 -2.0838 -0.5465 H 0 0 0 0 0 0 -0.0740 -0.6473 -2.7349 H 0 0 0 0 0 0 1.9572 -1.1451 -1.7056 H 0 0 0 0 0 0 1.3951 1.6383 -2.8226 H 0 0 0 0 0 0 1.7479 0.1945 -3.7413 H 0 0 0 0 0 0 4.0102 0.0701 -2.7686 H 0 0 0 0 0 0 3.7576 1.6358 -3.4970 H 0 0 0 0 0 0 4.8432 1.8442 -1.2526 H 0 0 0 0 0 0 3.2950 2.6508 -1.2903 H 0 0 0 0 0 0 3.8815 -0.1080 -0.0978 H 0 0 0 0 0 0 1.2202 1.3761 -0.1278 H 0 0 0 0 0 0 1.5352 -0.2026 0.5593 H 0 0 0 0 0 0 -2.1923 1.1011 -0.5964 H 0 0 0 0 0 0 -3.8229 -1.5111 3.0222 H 0 0 0 0 0 0 1 24 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 M CHG 1 24 1 M END > ZINC03815172 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_7_4_6 > 7_R_5_25_8_39 > 9_R_15_10_8_42 > 10_S_12_11_9_43 > 15_R_14_16_9_50 > 17_S_16_22_18_52 > 21_R_23_22_20_59 > -10.3344 > 7.82296e-05 > 1 $$$$ ZINC03815191 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.5028 1.7595 -1.1740 C 0 0 0 0 0 0 -4.0157 1.6285 -1.5411 C 0 0 0 0 0 0 -3.1396 1.4412 -0.2881 C 0 0 1 0 0 0 -3.6219 0.2251 0.5334 C 0 0 0 0 0 0 -5.1082 0.3615 0.8961 C 0 0 1 0 0 0 -5.9823 0.5526 -0.3528 C 0 0 0 0 0 0 -5.6973 -1.2759 1.8612 Br 0 0 0 0 0 0 -1.7617 1.2638 -0.7368 N 0 0 1 0 0 0 -0.7690 1.5064 0.3024 C 0 0 1 0 0 0 0.6337 1.0725 -0.1851 C 0 0 2 0 0 0 0.7872 -0.4588 -0.3460 C 0 0 0 0 0 0 3.1355 -0.3972 0.1563 C 0 0 2 0 0 0 3.0856 1.1350 0.3560 C 0 0 0 0 0 0 1.6865 1.5519 0.8336 C 0 0 1 0 0 0 1.5774 3.0004 0.9893 N 0 0 1 0 0 0 0.2562 3.3287 1.5054 C 0 0 0 0 0 0 -0.7435 2.9442 0.5214 N 0 0 1 0 0 0 4.4426 -0.9459 -0.2213 N 0 0 0 0 0 0 4.4389 -2.4179 -0.1723 C 0 0 0 0 0 0 5.8339 -3.0649 -0.1755 C 0 0 0 0 0 0 6.6403 -2.3743 0.7505 O 0 0 0 0 0 0 5.0106 -0.4062 -1.4679 C 0 0 0 0 0 0 6.0375 0.7112 -1.2261 C 0 0 0 0 0 0 7.1385 0.1703 -0.5217 O 0 0 0 0 0 0 2.1294 -0.7994 -0.8244 N 0 0 2 0 0 0 -5.6580 2.6766 -0.6041 H 0 0 0 0 0 0 -6.1022 1.8548 -2.0800 H 0 0 0 0 0 0 -3.6959 2.5172 -2.0874 H 0 0 0 0 0 0 -3.8876 0.7854 -2.2217 H 0 0 0 0 0 0 -3.2195 2.3449 0.3191 H 0 0 0 0 0 0 -3.4752 -0.6942 -0.0352 H 0 0 0 0 0 0 -3.0442 0.1195 1.4515 H 0 0 0 0 0 0 -5.2448 1.2020 1.5788 H 0 0 0 0 0 0 -7.0255 0.6853 -0.0632 H 0 0 0 0 0 0 -5.9454 -0.3470 -0.9689 H 0 0 0 0 0 0 -1.6557 0.3307 -1.1099 H 0 0 0 0 0 0 -1.0177 0.9862 1.2286 H 0 0 0 0 0 0 0.8310 1.5467 -1.1492 H 0 0 0 0 0 0 0.5842 -0.9694 0.5968 H 0 0 0 0 0 0 0.0611 -0.8324 -1.0679 H 0 0 0 0 0 0 2.8611 -0.8451 1.1144 H 0 0 0 0 0 0 3.8357 1.4298 1.0909 H 0 0 0 0 0 0 3.3215 1.6581 -0.5706 H 0 0 0 0 0 0 1.4957 1.0797 1.7993 H 0 0 0 0 0 0 2.2847 3.3333 1.6338 H 0 0 0 0 0 0 0.1922 4.4053 1.6720 H 0 0 0 0 0 0 0.0675 2.8409 2.4643 H 0 0 0 0 0 0 -0.5241 3.3996 -0.3531 H 0 0 0 0 0 0 3.8430 -2.8260 -0.9903 H 0 0 0 0 0 0 3.9403 -2.7394 0.7434 H 0 0 0 0 0 0 5.7714 -4.1178 0.1010 H 0 0 0 0 0 0 6.2993 -3.0204 -1.1600 H 0 0 0 0 0 0 6.6146 -1.4560 0.4744 H 0 0 0 0 0 0 5.4988 -1.1897 -2.0462 H 0 0 0 0 0 0 4.2221 -0.0359 -2.1227 H 0 0 0 0 0 0 6.3849 1.1143 -2.1783 H 0 0 0 0 0 0 5.6153 1.5409 -0.6609 H 0 0 0 0 0 0 7.7482 0.8653 -0.3207 H 0 0 0 0 0 0 2.3011 -0.3034 -1.6861 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 25 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 M END > ZINC03815191 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_30 > 5_R_7_4_6_33 > 9_R_17_8_10_37 > 10_R_9_14_11_38 > 12_S_18_25_13_41 > 14_R_15_10_13_44 > 32.807 > 9.24436e-05 > 1 $$$$ ZINC03815063 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.4620 -1.4313 1.6828 C 0 0 0 0 0 0 3.7041 -0.9402 0.3212 N 0 0 1 0 0 0 4.9642 -1.5084 -0.1972 C 0 0 0 0 0 0 6.2449 -1.1118 0.5697 C 0 0 2 0 0 0 7.5049 -1.1053 -0.3117 C 0 0 0 0 0 0 8.6459 -0.9732 0.5264 O 0 0 0 0 0 0 6.5415 -2.0727 1.5562 O 0 0 0 0 0 0 2.5558 -1.2073 -0.5669 C 0 0 1 0 0 0 1.1805 -0.7099 -0.0591 C 0 0 0 0 0 0 1.1274 0.8248 -0.0049 C 0 0 1 0 0 0 1.4489 1.4106 -1.3869 C 0 0 2 0 0 0 2.7958 0.8745 -1.8913 C 0 0 0 0 0 0 1.4514 2.8665 -1.3041 N 0 0 1 0 0 0 0.1775 3.3902 -0.8055 C 0 0 0 0 0 0 -0.1021 2.8543 0.5244 N 0 0 1 0 0 0 -0.1816 1.3984 0.5695 C 0 0 1 0 0 0 -1.3542 0.9429 -0.1705 N 0 0 2 0 0 0 -2.5461 0.7577 0.6503 C 0 0 1 0 0 0 -3.1882 2.1120 1.0219 C 0 0 0 0 0 0 -4.5219 1.9277 1.7658 C 0 0 0 0 0 0 -5.4984 1.0535 0.9646 C 0 0 0 0 0 0 -4.8556 -0.2970 0.6169 C 0 0 2 0 0 0 -3.5407 -0.1040 -0.1530 C 0 0 0 0 0 0 -6.1197 -1.3568 -0.4963 Br 0 0 0 0 0 0 2.8121 -0.5940 -1.8758 N 0 0 1 0 0 0 4.3055 -1.2255 2.3407 H 0 0 0 0 0 0 2.6116 -0.9356 2.1475 H 0 0 0 0 0 0 3.2862 -2.5080 1.6929 H 0 0 0 0 0 0 4.8919 -2.5951 -0.2686 H 0 0 0 0 0 0 5.1160 -1.1620 -1.2180 H 0 0 0 0 0 0 6.1291 -0.1306 1.0342 H 0 0 0 0 0 0 7.5837 -2.0319 -0.8836 H 0 0 0 0 0 0 7.4670 -0.2820 -1.0269 H 0 0 0 0 0 0 9.4205 -0.9284 -0.0166 H 0 0 0 0 0 0 7.4699 -1.9256 1.7211 H 0 0 0 0 0 0 2.4736 -2.2885 -0.6990 H 0 0 0 0 0 0 0.4187 -1.0697 -0.7509 H 0 0 0 0 0 0 0.9119 -1.1446 0.9020 H 0 0 0 0 0 0 1.9259 1.1309 0.6735 H 0 0 0 0 0 0 0.6718 1.0982 -2.0867 H 0 0 0 0 0 0 2.9758 1.2378 -2.9038 H 0 0 0 0 0 0 3.6076 1.2615 -1.2737 H 0 0 0 0 0 0 2.2252 3.1807 -0.7302 H 0 0 0 0 0 0 -0.6373 3.1307 -1.4849 H 0 0 0 0 0 0 0.2047 4.4796 -0.7565 H 0 0 0 0 0 0 0.5814 3.1868 1.1879 H 0 0 0 0 0 0 -0.2623 1.0848 1.6119 H 0 0 0 0 0 0 -1.1163 0.0684 -0.6165 H 0 0 0 0 0 0 -2.2815 0.2147 1.5591 H 0 0 0 0 0 0 -2.5146 2.6969 1.6476 H 0 0 0 0 0 0 -3.3523 2.7004 0.1178 H 0 0 0 0 0 0 -4.9718 2.9013 1.9630 H 0 0 0 0 0 0 -4.3358 1.4719 2.7389 H 0 0 0 0 0 0 -5.7849 1.5713 0.0479 H 0 0 0 0 0 0 -6.4169 0.8979 1.5318 H 0 0 0 0 0 0 -4.6741 -0.8707 1.5266 H 0 0 0 0 0 0 -3.7525 0.3715 -1.1125 H 0 0 0 0 0 0 -3.1062 -1.0786 -0.3786 H 0 0 0 0 0 0 3.6889 -0.9309 -2.2511 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 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 25 59 1 0 0 0 M END > ZINC03815063 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_8_3_1 > 4_R_7_5_3_31 > 8_S_2_25_9_36 > 10_S_16_11_9_39 > 11_R_13_12_10_40 > 16_R_15_17_10_47 > 18_S_17_23_19_49 > 22_R_24_23_21_56 > -9.90947 > 7.13446e-05 > 1 $$$$ ZINC03815387 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5426 3.6062 -0.6929 C 0 0 0 0 0 0 -2.7455 2.9354 -0.3476 O 0 0 0 0 0 0 -2.7252 1.5628 -0.2237 C 0 0 0 0 0 0 -1.5715 0.7754 -0.4477 C 0 0 0 0 0 0 -1.6050 -0.6299 -0.2943 C 0 0 0 0 0 0 -2.8236 -1.2628 0.0700 C 0 0 0 0 0 0 -3.9667 -0.4734 0.2872 C 0 0 0 0 0 0 -3.9331 0.9336 0.1474 C 0 0 0 0 0 0 -5.0279 1.7475 0.3536 O 0 0 0 0 0 0 -6.2612 1.1479 0.7188 C 0 0 0 0 0 0 -2.9221 -2.5988 0.2140 N 0 0 0 0 0 0 -1.8295 -3.3562 -0.0010 C 0 0 0 0 0 0 -0.5754 -2.8337 -0.3629 C 0 0 0 0 0 0 -0.4483 -1.4299 -0.5042 C 0 0 0 0 0 0 0.7407 -0.8645 -0.8366 N 0 0 0 0 0 0 1.6769 -0.2264 -0.1048 C 0 0 0 0 0 0 1.3870 0.2875 1.1788 C 0 0 0 0 0 0 2.3832 0.9520 1.9191 C 0 0 0 0 0 0 3.6771 1.1074 1.3862 C 0 0 0 0 0 0 3.9753 0.5942 0.1067 C 0 0 0 0 0 0 2.9756 -0.0689 -0.6329 C 0 0 0 0 0 0 5.5851 0.7683 -0.6068 S 0 0 0 0 0 0 6.7136 1.3910 0.6695 C 0 0 0 0 0 0 0.5286 -3.7653 -0.5633 C 0 0 0 0 0 0 1.4028 -4.5055 -0.7252 N 0 0 0 0 0 0 -0.7618 3.4346 0.0494 H 0 0 0 0 0 0 -1.1829 3.2992 -1.6759 H 0 0 0 0 0 0 -1.7290 4.6793 -0.7319 H 0 0 0 0 0 0 -0.6433 1.2378 -0.7402 H 0 0 0 0 0 0 -4.8699 -0.9894 0.5643 H 0 0 0 0 0 0 -6.1805 0.6173 1.6683 H 0 0 0 0 0 0 -7.0162 1.9247 0.8388 H 0 0 0 0 0 0 -6.6141 0.4616 -0.0521 H 0 0 0 0 0 0 -1.9667 -4.4214 0.1233 H 0 0 0 0 0 0 1.1471 -1.2901 -1.6591 H 0 0 0 0 0 0 0.4021 0.1805 1.6094 H 0 0 0 0 0 0 2.1527 1.3440 2.8989 H 0 0 0 0 0 0 4.4239 1.6230 1.9691 H 0 0 0 0 0 0 3.2229 -0.4533 -1.6115 H 0 0 0 0 0 0 6.4215 2.3915 0.9884 H 0 0 0 0 0 0 6.7173 0.7281 1.5350 H 0 0 0 0 0 0 7.7282 1.4432 0.2744 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 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 3 0 0 0 M END > ZINC03815387 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4.46318 > 0.000103016 > 1 $$$$ ZINC03815218 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.6163 -1.2252 -0.2657 C 0 0 0 0 0 0 6.1236 -1.5033 -0.1553 C 0 0 0 0 0 0 5.7174 -2.6578 -0.2473 O 0 0 0 0 0 0 5.3382 -0.4284 0.0282 N 0 0 0 0 0 0 3.9143 -0.3391 0.1405 C 0 0 0 0 0 0 3.1486 -1.4325 0.6242 C 0 0 0 0 0 0 1.7486 -1.3789 0.7498 C 0 0 0 0 0 0 1.0899 -0.1814 0.3928 C 0 0 0 0 0 0 1.8341 0.9265 -0.0775 C 0 0 0 0 0 0 3.2444 0.8762 -0.2005 C 0 0 0 0 0 0 3.9529 2.0918 -0.6872 N 0 3 0 0 0 0 3.2943 2.9338 -1.2892 O 0 0 0 0 0 0 5.1507 2.2234 -0.4499 O 0 5 0 0 0 0 -0.3136 -0.1771 0.5334 C 0 0 0 0 0 0 -0.9691 -1.2539 0.9831 N 0 0 0 0 0 0 -0.2508 -2.3246 1.2930 C 0 0 0 0 0 0 1.0668 -2.4383 1.2043 N 0 0 0 0 0 0 -1.0460 0.9182 0.2316 N 0 0 0 0 0 0 -2.3564 1.2390 0.2746 C 0 0 0 0 0 0 -2.7286 2.5306 0.7055 C 0 0 0 0 0 0 -4.0862 2.9057 0.7439 C 0 0 0 0 0 0 -5.0817 1.9933 0.3447 C 0 0 0 0 0 0 -4.7186 0.7069 -0.0948 C 0 0 0 0 0 0 -3.3617 0.3328 -0.1337 C 0 0 0 0 0 0 -6.1464 -0.5976 -0.6762 Br 0 0 0 0 0 0 7.9873 -0.7537 0.6443 H 0 0 0 0 0 0 8.1656 -2.1558 -0.4132 H 0 0 0 0 0 0 7.8240 -0.5714 -1.1127 H 0 0 0 0 0 0 5.8197 0.4625 -0.0143 H 0 0 0 0 0 0 3.6226 -2.3616 0.9052 H 0 0 0 0 0 0 1.3283 1.8382 -0.3538 H 0 0 0 0 0 0 -0.7917 -3.1858 1.6569 H 0 0 0 0 0 0 -0.4641 1.7252 0.0966 H 0 0 0 0 0 0 -1.9808 3.2442 1.0200 H 0 0 0 0 0 0 -4.3646 3.8934 1.0810 H 0 0 0 0 0 0 -6.1241 2.2755 0.3727 H 0 0 0 0 0 0 -3.1027 -0.6577 -0.4773 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 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 37 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC03815218 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -54.9256 > 5.19818e-05 > 1 $$$$ ZINC03815090 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 7.8066 1.0092 1.2051 C 0 0 0 0 0 0 7.9016 3.3987 0.6523 C 0 0 0 0 0 0 6.0023 2.0490 -0.1512 C 0 0 0 0 0 0 4.8139 1.1770 0.2954 C 0 0 0 0 0 0 3.7425 1.0483 -0.7965 C 0 0 0 0 0 0 2.6937 0.1594 -0.3221 N 0 0 2 0 0 0 1.7225 -0.1270 -1.3650 C 0 0 2 0 0 0 0.3633 -0.4770 -0.7317 C 0 0 0 0 0 0 0.3676 -1.8500 -0.0407 C 0 0 2 0 0 0 0.8302 -2.8914 -1.0740 C 0 0 1 0 0 0 2.2337 -2.5415 -1.5849 C 0 0 0 0 0 0 0.7915 -4.2280 -0.4888 N 0 0 2 0 0 0 -0.5135 -4.5672 0.0809 C 0 0 0 0 0 0 -0.8633 -3.5814 1.0968 N 0 0 2 0 0 0 -1.0134 -2.2661 0.4998 C 0 0 1 0 0 0 -1.4423 -1.3952 1.5833 N 0 0 1 0 0 0 -2.8099 -0.9218 1.3967 C 0 0 1 0 0 0 -3.3182 -0.4071 2.7572 C 0 0 0 0 0 0 -4.7348 0.1801 2.6449 C 0 0 0 0 0 0 -4.7926 1.2989 1.5934 C 0 0 0 0 0 0 -4.2858 0.7952 0.2338 C 0 0 2 0 0 0 -2.8739 0.2013 0.3389 C 0 0 0 0 0 0 -4.2510 2.3129 -1.0527 Br 0 0 0 0 0 0 7.0197 2.2358 0.9190 N 0 3 0 0 0 0 2.2369 -1.2109 -2.2004 N 0 0 2 0 0 0 8.5328 1.1889 1.9997 H 0 0 0 0 0 0 7.1714 0.1885 1.5395 H 0 0 0 0 0 0 8.3542 0.6738 0.3225 H 0 0 0 0 0 0 7.3211 4.3158 0.5380 H 0 0 0 0 0 0 8.5991 3.5594 1.4762 H 0 0 0 0 0 0 8.4850 3.2530 -0.2588 H 0 0 0 0 0 0 6.4707 1.6266 -1.0426 H 0 0 0 0 0 0 5.6094 3.0240 -0.4468 H 0 0 0 0 0 0 4.3618 1.5957 1.1961 H 0 0 0 0 0 0 5.1546 0.1736 0.5544 H 0 0 0 0 0 0 4.1861 0.6413 -1.7069 H 0 0 0 0 0 0 3.3182 2.0224 -1.0485 H 0 0 0 0 0 0 2.1795 0.5763 0.4462 H 0 0 0 0 0 0 1.5750 0.7694 -1.9724 H 0 0 0 0 0 0 -0.3926 -0.4817 -1.5181 H 0 0 0 0 0 0 0.0586 0.2991 -0.0299 H 0 0 0 0 0 0 1.0844 -1.8163 0.7811 H 0 0 0 0 0 0 0.1418 -2.8670 -1.9212 H 0 0 0 0 0 0 2.9520 -2.5758 -0.7649 H 0 0 0 0 0 0 2.5550 -3.2861 -2.3146 H 0 0 0 0 0 0 1.5401 -4.3514 0.1840 H 0 0 0 0 0 0 -1.2823 -4.5962 -0.6944 H 0 0 0 0 0 0 -0.4852 -5.5607 0.5317 H 0 0 0 0 0 0 -0.1257 -3.5759 1.7838 H 0 0 0 0 0 0 -1.7444 -2.3088 -0.3112 H 0 0 0 0 0 0 -1.4628 -1.9601 2.4187 H 0 0 0 0 0 0 -3.4424 -1.7577 1.0891 H 0 0 0 0 0 0 -2.6439 0.3598 3.1422 H 0 0 0 0 0 0 -3.3213 -1.2146 3.4907 H 0 0 0 0 0 0 -5.4394 -0.6094 2.3799 H 0 0 0 0 0 0 -5.0556 0.5655 3.6134 H 0 0 0 0 0 0 -5.8124 1.6742 1.4977 H 0 0 0 0 0 0 -4.1838 2.1420 1.9235 H 0 0 0 0 0 0 -4.9737 0.0498 -0.1687 H 0 0 0 0 0 0 -2.1730 0.9943 0.6021 H 0 0 0 0 0 0 -2.5752 -0.1691 -0.6410 H 0 0 0 0 0 0 6.5116 2.4607 1.7649 H 0 0 0 0 0 0 3.1606 -0.9956 -2.5532 H 0 0 0 0 0 0 1 24 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 M CHG 1 24 1 M END > ZINC03815090 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_25_6_8_39 > 9_R_15_10_8_42 > 10_S_12_11_9_43 > 15_R_14_16_9_50 > 17_S_16_22_18_52 > 21_R_23_22_20_59 > 1.4182 > 5.45927e-05 > 1 $$$$ ZINC04617771 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.2220 -1.8394 1.8628 C 0 0 0 0 0 0 3.6968 -1.1955 0.6345 N 0 0 2 0 0 0 5.1713 -1.1325 0.6295 C 0 0 0 0 0 0 5.7743 -0.7784 -0.7398 C 0 0 1 0 0 0 7.2733 -1.0849 -0.8573 C 0 0 0 0 0 0 7.5721 -0.9825 -2.2287 O 0 0 0 0 0 0 5.0840 -1.5982 -1.6624 O 0 0 0 0 0 0 3.0616 0.1026 0.3595 C 0 0 1 0 0 0 1.5373 0.0432 0.1442 C 0 0 0 0 0 0 0.9943 1.4455 -0.1649 C 0 0 2 0 0 0 1.4056 2.4198 0.9493 C 0 0 1 0 0 0 2.9312 2.4026 1.1487 C 0 0 0 0 0 0 0.9315 3.7553 0.6122 N 0 0 1 0 0 0 -0.5201 3.7879 0.4625 C 0 0 0 0 0 0 -0.9070 2.9066 -0.6343 N 0 0 2 0 0 0 -0.5222 1.5145 -0.4505 C 0 0 2 0 0 0 -1.3534 0.9637 0.6113 N 0 0 2 0 0 0 -1.7836 -0.4034 0.3492 C 0 0 1 0 0 0 -2.0992 -1.0674 1.7017 C 0 0 0 0 0 0 -2.6274 -2.4988 1.5118 C 0 0 0 0 0 0 -3.8584 -2.5213 0.5916 C 0 0 0 0 0 0 -3.5479 -1.8499 -0.7555 C 0 0 2 0 0 0 -3.0270 -0.4170 -0.5660 C 0 0 0 0 0 0 -5.2045 -1.8035 -1.8566 Br 0 0 0 0 0 0 3.3971 1.0427 1.4293 N 0 0 1 0 0 0 2.1449 -2.0004 1.8448 H 0 0 0 0 0 0 3.6796 -2.8221 1.9842 H 0 0 0 0 0 0 3.4680 -1.2517 2.7481 H 0 0 0 0 0 0 5.5334 -0.4320 1.3842 H 0 0 0 0 0 0 5.5655 -2.1072 0.9222 H 0 0 0 0 0 0 5.5955 0.2710 -0.9800 H 0 0 0 0 0 0 7.8787 -0.3901 -0.2740 H 0 0 0 0 0 0 7.4967 -2.0974 -0.5181 H 0 0 0 0 0 0 6.7835 -1.3183 -2.6494 H 0 0 0 0 0 0 4.2523 -1.7669 -1.2260 H 0 0 0 0 0 0 3.4670 0.4871 -0.5775 H 0 0 0 0 0 0 1.3051 -0.6343 -0.6776 H 0 0 0 0 0 0 1.0318 -0.3420 1.0282 H 0 0 0 0 0 0 1.4959 1.7727 -1.0778 H 0 0 0 0 0 0 0.9301 2.0987 1.8783 H 0 0 0 0 0 0 3.4287 2.7907 0.2580 H 0 0 0 0 0 0 3.2093 3.0648 1.9694 H 0 0 0 0 0 0 1.2065 4.4002 1.3488 H 0 0 0 0 0 0 -0.8550 4.8013 0.2356 H 0 0 0 0 0 0 -1.0173 3.4907 1.3881 H 0 0 0 0 0 0 -0.4415 3.2576 -1.4620 H 0 0 0 0 0 0 -0.7342 1.0043 -1.3917 H 0 0 0 0 0 0 -2.1732 1.5500 0.6779 H 0 0 0 0 0 0 -0.9789 -0.9654 -0.1260 H 0 0 0 0 0 0 -2.8410 -0.4797 2.2450 H 0 0 0 0 0 0 -1.2048 -1.0869 2.3259 H 0 0 0 0 0 0 -1.8414 -3.1256 1.0887 H 0 0 0 0 0 0 -2.8799 -2.9329 2.4798 H 0 0 0 0 0 0 -4.1896 -3.5481 0.4309 H 0 0 0 0 0 0 -4.6867 -2.0031 1.0773 H 0 0 0 0 0 0 -2.8156 -2.4406 -1.3078 H 0 0 0 0 0 0 -2.7995 0.0170 -1.5402 H 0 0 0 0 0 0 -3.8178 0.1974 -0.1327 H 0 0 0 0 0 0 2.9329 0.7277 2.2738 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 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 25 59 1 0 0 0 M END > ZINC04617771 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_3_1 > 4_S_7_5_3_31 > 8_S_2_25_9_36 > 10_R_16_11_9_39 > 11_S_13_12_10_40 > 16_S_15_17_10_47 > 18_S_17_23_19_49 > 22_R_24_23_21_56 > -24.6266 > 0.000110192 > 1 $$$$ ZINC03815333 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.7822 -1.3334 -0.9454 C 0 0 0 0 0 0 -6.0959 -0.2243 -0.3855 O 0 0 0 0 0 0 -4.7168 -0.2478 -0.3611 C 0 0 0 0 0 0 -3.9422 -1.3082 -0.8919 C 0 0 0 0 0 0 -2.5382 -1.2670 -0.8345 C 0 0 0 0 0 0 -1.8816 -0.1707 -0.2420 C 0 0 0 0 0 0 -2.6486 0.8903 0.2812 C 0 0 0 0 0 0 -4.0658 0.8591 0.2305 C 0 0 0 0 0 0 -4.8709 1.8636 0.7294 O 0 0 0 0 0 0 -4.2600 2.9553 1.3992 C 0 0 0 0 0 0 -0.5353 -0.0965 -0.1981 N 0 0 0 0 0 0 0.4674 -0.9552 0.0908 C 0 0 0 0 0 0 1.8145 -0.5407 0.0669 C 0 0 0 0 0 0 2.2245 0.7652 -0.2839 C 0 0 0 0 0 0 3.5976 1.1099 -0.2833 C 0 0 0 0 0 0 4.5602 0.1380 0.0713 C 0 0 0 0 0 0 4.1357 -1.1669 0.4132 C 0 0 0 0 0 0 2.7747 -1.5184 0.4123 C 0 0 0 0 0 0 2.4104 -2.7673 0.7380 N 0 0 0 0 0 0 1.1146 -3.0467 0.7196 C 0 0 0 0 0 0 0.1324 -2.2109 0.4138 N 0 0 0 0 0 0 5.8833 0.5305 0.0579 O 0 0 0 0 0 0 6.8769 -0.4208 0.4071 C 0 0 0 0 0 0 4.0685 2.3623 -0.6134 O 0 0 0 0 0 0 3.1437 3.3552 -1.0300 C 0 0 0 0 0 0 -6.5387 -1.4614 -2.0009 H 0 0 0 0 0 0 -6.5581 -2.2548 -0.4064 H 0 0 0 0 0 0 -7.8564 -1.1635 -0.8740 H 0 0 0 0 0 0 -4.3998 -2.1696 -1.3514 H 0 0 0 0 0 0 -1.9681 -2.0865 -1.2477 H 0 0 0 0 0 0 -2.1349 1.7254 0.7291 H 0 0 0 0 0 0 -3.6137 3.5228 0.7286 H 0 0 0 0 0 0 -5.0342 3.6323 1.7603 H 0 0 0 0 0 0 -3.6847 2.6220 2.2639 H 0 0 0 0 0 0 -0.2055 0.8514 -0.2089 H 0 0 0 0 0 0 1.4829 1.4941 -0.5606 H 0 0 0 0 0 0 4.8345 -1.9388 0.6849 H 0 0 0 0 0 0 0.8303 -4.0554 0.9808 H 0 0 0 0 0 0 6.7439 -0.7790 1.4288 H 0 0 0 0 0 0 6.8743 -1.2693 -0.2783 H 0 0 0 0 0 0 7.8592 0.0477 0.3476 H 0 0 0 0 0 0 2.6007 3.0458 -1.9241 H 0 0 0 0 0 0 2.4341 3.5971 -0.2378 H 0 0 0 0 0 0 3.6857 4.2686 -1.2750 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 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 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 21 2 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 14 36 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03815333 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -83.8951 > 0.000109657 > 1 $$$$ ZINC03815237 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 7.9331 -0.3461 0.2601 C 0 0 0 0 0 0 6.4087 0.7405 -1.3458 C 0 0 0 0 0 0 6.0800 -1.6448 -0.7436 C 0 0 0 0 0 0 4.5651 -1.7112 -0.5143 C 0 0 0 0 0 0 4.2745 -1.3735 0.8899 N 0 0 2 0 0 0 4.3608 -2.5666 1.7353 C 0 0 0 0 0 0 2.9758 -0.7146 1.0905 C 0 0 1 0 0 0 3.0894 0.7800 0.6998 C 0 0 0 0 0 0 1.7258 1.4766 0.7982 C 0 0 2 0 0 0 0.7243 0.7261 -0.0991 C 0 0 1 0 0 0 0.6500 -0.7320 0.4083 C 0 0 0 0 0 0 -0.6393 1.4559 -0.0712 C 0 0 1 0 0 0 -0.4124 2.8477 -0.4209 N 0 0 1 0 0 0 0.5097 3.5023 0.4910 C 0 0 0 0 0 0 1.8194 2.8737 0.3787 N 0 0 1 0 0 0 -1.5220 0.9181 -1.0975 N 0 0 2 0 0 0 -2.9049 1.3717 -0.9773 C 0 0 1 0 0 0 -3.5903 1.1481 -2.3386 C 0 0 0 0 0 0 -5.0793 1.5288 -2.2891 C 0 0 0 0 0 0 -5.8154 0.7607 -1.1802 C 0 0 0 0 0 0 -5.1327 0.9797 0.1786 C 0 0 2 0 0 0 -3.6464 0.5982 0.1352 C 0 0 0 0 0 0 -6.0432 -0.1302 1.5561 Br 0 0 0 0 0 0 6.5683 -0.3137 -0.3147 N 0 3 0 0 0 0 1.9524 -1.3987 0.3066 N 0 0 2 0 0 0 8.2180 0.6353 0.6428 H 0 0 0 0 0 0 7.9885 -1.0477 1.0942 H 0 0 0 0 0 0 8.6699 -0.6460 -0.4870 H 0 0 0 0 0 0 5.3849 0.7889 -1.7178 H 0 0 0 0 0 0 6.6495 1.7225 -0.9357 H 0 0 0 0 0 0 7.0656 0.5613 -2.1986 H 0 0 0 0 0 0 6.5642 -2.4366 -0.1700 H 0 0 0 0 0 0 6.3260 -1.8339 -1.7902 H 0 0 0 0 0 0 4.1680 -2.6957 -0.7713 H 0 0 0 0 0 0 4.0708 -1.0161 -1.1942 H 0 0 0 0 0 0 3.6108 -3.3102 1.4595 H 0 0 0 0 0 0 5.3393 -3.0422 1.6685 H 0 0 0 0 0 0 4.2021 -2.3111 2.7846 H 0 0 0 0 0 0 2.6983 -0.7566 2.1471 H 0 0 0 0 0 0 3.4597 0.8946 -0.3176 H 0 0 0 0 0 0 3.8052 1.2772 1.3550 H 0 0 0 0 0 0 1.3798 1.4439 1.8330 H 0 0 0 0 0 0 1.0966 0.7216 -1.1262 H 0 0 0 0 0 0 -0.0709 -1.2939 -0.1861 H 0 0 0 0 0 0 0.2942 -0.7582 1.4398 H 0 0 0 0 0 0 -1.0805 1.3838 0.9240 H 0 0 0 0 0 0 -0.0534 2.9003 -1.3636 H 0 0 0 0 0 0 0.5887 4.5558 0.2163 H 0 0 0 0 0 0 0.1334 3.4635 1.5156 H 0 0 0 0 0 0 2.4605 3.3838 0.9736 H 0 0 0 0 0 0 -1.5081 -0.0919 -1.0950 H 0 0 0 0 0 0 -2.9290 2.4407 -0.7567 H 0 0 0 0 0 0 -3.0898 1.7384 -3.1077 H 0 0 0 0 0 0 -3.4987 0.1043 -2.6425 H 0 0 0 0 0 0 -5.1763 2.6020 -2.1188 H 0 0 0 0 0 0 -5.5469 1.3276 -3.2535 H 0 0 0 0 0 0 -6.8581 1.0780 -1.1313 H 0 0 0 0 0 0 -5.8287 -0.3037 -1.4192 H 0 0 0 0 0 0 -5.2399 2.0218 0.4847 H 0 0 0 0 0 0 -3.5603 -0.4760 -0.0337 H 0 0 0 0 0 0 -3.2055 0.7973 1.1117 H 0 0 0 0 0 0 5.9249 -0.1028 0.4446 H 0 0 0 0 0 0 1.8421 -2.3486 0.6372 H 0 0 0 0 0 0 1 24 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 M CHG 1 24 1 M END > ZINC03815237 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_7_4_6 > 7_S_5_25_8_39 > 9_R_15_10_8_42 > 10_R_12_9_11_43 > 12_R_13_16_10_46 > 17_S_16_22_18_52 > 21_R_23_22_20_59 > 37.641 > 5.06445e-05 > 1 $$$$ ZINC04617779 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 5.4181 1.1034 1.1419 C 0 0 0 0 0 0 4.4921 0.3316 0.3047 N 0 0 1 0 0 0 4.7905 -1.1165 0.4161 C 0 0 0 0 0 0 6.1303 -1.5240 -0.2212 C 0 0 1 0 0 0 6.2481 -3.0236 -0.5239 C 0 0 0 0 0 0 7.3972 -3.1543 -1.3255 O 0 0 0 0 0 0 6.1750 -0.8243 -1.4474 O 0 0 0 0 0 0 3.0896 0.6318 0.6299 C 0 0 1 0 0 0 2.7077 2.1385 0.5885 C 0 0 0 0 0 0 1.2024 2.3339 0.8374 C 0 0 2 0 0 0 0.3962 1.5313 -0.1972 C 0 0 1 0 0 0 0.8492 0.0597 -0.0927 C 0 0 0 0 0 0 -1.1133 1.7370 0.0711 C 0 0 1 0 0 0 -1.3795 3.1668 0.0704 N 0 0 1 0 0 0 -0.6007 3.8694 1.0779 C 0 0 0 0 0 0 0.8138 3.7401 0.7578 N 0 0 1 0 0 0 -1.9014 1.1702 -1.0156 N 0 0 2 0 0 0 -3.3332 1.1127 -0.7378 C 0 0 1 0 0 0 -4.0627 0.9593 -2.0857 C 0 0 0 0 0 0 -5.5818 0.8232 -1.8919 C 0 0 0 0 0 0 -5.9217 -0.3462 -0.9548 C 0 0 0 0 0 0 -5.1932 -0.1962 0.3894 C 0 0 2 0 0 0 -3.6745 -0.0665 0.2000 C 0 0 0 0 0 0 -5.5756 -1.7872 1.5219 Br 0 0 0 0 0 0 2.2812 -0.0510 -0.3734 N 0 0 1 0 0 0 6.4583 0.8726 0.9143 H 0 0 0 0 0 0 5.3141 2.1745 0.9709 H 0 0 0 0 0 0 5.2537 0.9074 2.2026 H 0 0 0 0 0 0 4.0195 -1.7022 -0.0857 H 0 0 0 0 0 0 4.7580 -1.4354 1.4592 H 0 0 0 0 0 0 6.9671 -1.2067 0.4029 H 0 0 0 0 0 0 6.3397 -3.6185 0.3856 H 0 0 0 0 0 0 5.3807 -3.3836 -1.0793 H 0 0 0 0 0 0 7.3705 -2.3739 -1.8750 H 0 0 0 0 0 0 5.5905 -0.0845 -1.2905 H 0 0 0 0 0 0 2.8516 0.2304 1.6179 H 0 0 0 0 0 0 3.2494 2.6904 1.3558 H 0 0 0 0 0 0 2.9927 2.5738 -0.3709 H 0 0 0 0 0 0 0.9699 1.9643 1.8378 H 0 0 0 0 0 0 0.6302 1.9022 -1.1979 H 0 0 0 0 0 0 0.6249 -0.3496 0.8935 H 0 0 0 0 0 0 0.3089 -0.5484 -0.8183 H 0 0 0 0 0 0 -1.3814 1.3024 1.0351 H 0 0 0 0 0 0 -1.1364 3.5370 -0.8377 H 0 0 0 0 0 0 -0.8777 4.9249 1.0651 H 0 0 0 0 0 0 -0.8220 3.4884 2.0772 H 0 0 0 0 0 0 1.3635 4.2982 1.3997 H 0 0 0 0 0 0 -1.5698 0.2439 -1.2465 H 0 0 0 0 0 0 -3.6598 2.0484 -0.2798 H 0 0 0 0 0 0 -3.8524 1.8210 -2.7211 H 0 0 0 0 0 0 -3.6900 0.0841 -2.6200 H 0 0 0 0 0 0 -5.9812 1.7514 -1.4809 H 0 0 0 0 0 0 -6.0680 0.6798 -2.8574 H 0 0 0 0 0 0 -6.9992 -0.3977 -0.7934 H 0 0 0 0 0 0 -5.6350 -1.2876 -1.4259 H 0 0 0 0 0 0 -5.5733 0.6761 0.9238 H 0 0 0 0 0 0 -3.2842 -0.9983 -0.2116 H 0 0 0 0 0 0 -3.2083 0.0627 1.1765 H 0 0 0 0 0 0 2.4818 0.3665 -1.2728 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 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 25 59 1 0 0 0 M END > ZINC04617779 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_8_3_1 > 4_S_7_5_3_31 > 8_S_2_25_9_36 > 10_R_16_11_9_39 > 11_R_13_10_12_40 > 13_R_14_17_11_43 > 18_S_17_23_19_49 > 22_R_24_23_21_56 > 24.2452 > 9.65129e-05 > 1 $$$$ ZINC03815175 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 9.1977 -0.5489 0.3149 C 0 0 0 0 0 0 9.0104 -2.7475 -0.7607 C 0 0 0 0 0 0 6.9602 -1.5507 -0.0955 C 0 0 0 0 0 0 6.1443 -0.2644 -0.3173 C 0 0 0 0 0 0 4.6710 -0.4201 0.0866 C 0 0 0 0 0 0 4.0103 0.8606 -0.1064 N 0 0 2 0 0 0 2.6605 0.9140 0.4214 C 0 0 1 0 0 0 2.2071 2.3919 0.3928 C 0 0 0 0 0 0 0.7244 2.5146 0.7704 C 0 0 2 0 0 0 -0.1076 1.6517 -0.1938 C 0 0 1 0 0 0 0.4095 0.1993 -0.0838 C 0 0 0 0 0 0 -1.6068 1.7982 0.1609 C 0 0 1 0 0 0 -1.9408 3.2125 0.1689 N 0 0 1 0 0 0 -1.1336 3.9642 1.1160 C 0 0 0 0 0 0 0.2610 3.8985 0.7037 N 0 0 1 0 0 0 -2.4361 1.1933 -0.8726 N 0 0 2 0 0 0 -3.8286 1.0184 -0.4722 C 0 0 1 0 0 0 -4.6707 0.8736 -1.7537 C 0 0 0 0 0 0 -6.1495 0.6070 -1.4282 C 0 0 0 0 0 0 -6.3096 -0.6317 -0.5328 C 0 0 0 0 0 0 -5.4685 -0.4923 0.7453 C 0 0 2 0 0 0 -3.9904 -0.2276 0.4259 C 0 0 0 0 0 0 -5.6089 -2.1683 1.8089 Br 0 0 0 0 0 0 8.3708 -1.4250 -0.5537 N 0 3 0 0 0 0 1.8265 0.1006 -0.4526 N 0 0 2 0 0 0 8.8069 0.4681 0.3550 H 0 0 0 0 0 0 9.2451 -0.9325 1.3357 H 0 0 0 0 0 0 10.2192 -0.4785 -0.0626 H 0 0 0 0 0 0 8.4477 -3.3499 -1.4760 H 0 0 0 0 0 0 10.0211 -2.6366 -1.1575 H 0 0 0 0 0 0 9.0755 -3.3070 0.1744 H 0 0 0 0 0 0 6.9322 -1.8435 0.9562 H 0 0 0 0 0 0 6.4731 -2.3557 -0.6495 H 0 0 0 0 0 0 6.1980 0.0322 -1.3663 H 0 0 0 0 0 0 6.5683 0.5579 0.2607 H 0 0 0 0 0 0 4.5958 -0.7140 1.1354 H 0 0 0 0 0 0 4.1826 -1.1924 -0.5100 H 0 0 0 0 0 0 3.9555 1.1365 -1.0802 H 0 0 0 0 0 0 2.6263 0.5372 1.4463 H 0 0 0 0 0 0 2.3616 2.8184 -0.6002 H 0 0 0 0 0 0 2.8175 2.9785 1.0807 H 0 0 0 0 0 0 0.5914 2.1507 1.7907 H 0 0 0 0 0 0 0.0509 2.0047 -1.2157 H 0 0 0 0 0 0 -0.1646 -0.4461 -0.7487 H 0 0 0 0 0 0 0.2600 -0.1792 0.9287 H 0 0 0 0 0 0 -1.7989 1.3623 1.1423 H 0 0 0 0 0 0 -1.7852 3.5871 -0.7565 H 0 0 0 0 0 0 -1.4625 5.0049 1.1115 H 0 0 0 0 0 0 -1.2702 3.5857 2.1313 H 0 0 0 0 0 0 0.8219 4.4945 1.3001 H 0 0 0 0 0 0 -2.0563 0.3068 -1.1711 H 0 0 0 0 0 0 -4.1745 1.9045 0.0639 H 0 0 0 0 0 0 -4.5881 1.7801 -2.3555 H 0 0 0 0 0 0 -4.2871 0.0588 -2.3695 H 0 0 0 0 0 0 -6.5759 1.4784 -0.9293 H 0 0 0 0 0 0 -6.7152 0.4743 -2.3511 H 0 0 0 0 0 0 -7.3599 -0.7770 -0.2764 H 0 0 0 0 0 0 -6.0008 -1.5222 -1.0823 H 0 0 0 0 0 0 -5.8640 0.3150 1.3643 H 0 0 0 0 0 0 -3.5720 -1.1037 -0.0711 H 0 0 0 0 0 0 -3.4445 -0.1089 1.3616 H 0 0 0 0 0 0 8.3396 -0.9854 -1.4650 H 0 0 0 0 0 0 2.0882 -0.8715 -0.3780 H 0 0 0 0 0 0 1 24 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 M CHG 1 24 1 M END > ZINC03815175 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_25_6_8_39 > 9_R_15_10_8_42 > 10_R_12_9_11_43 > 12_R_13_16_10_46 > 17_S_16_22_18_52 > 21_R_23_22_20_59 > 49.8651 > 4.99087e-05 > 1 $$$$ ZINC03815096 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.3870 0.4560 -1.2412 C 0 0 0 0 0 0 -4.9501 0.8526 -1.6174 C 0 0 0 0 0 0 -4.0451 0.9388 -0.3741 C 0 0 1 0 0 0 -4.0711 -0.3926 0.4084 C 0 0 0 0 0 0 -5.5090 -0.7828 0.7814 C 0 0 1 0 0 0 -6.4136 -0.8656 -0.4576 C 0 0 0 0 0 0 -5.4886 -2.5501 1.6959 Br 0 0 0 0 0 0 -2.6958 1.2551 -0.8304 N 0 0 1 0 0 0 -1.8406 1.8097 0.2106 C 0 0 1 0 0 0 -0.3650 1.8264 -0.2557 C 0 0 2 0 0 0 0.2657 0.4176 -0.3523 C 0 0 0 0 0 0 2.4814 1.2491 0.1128 C 0 0 2 0 0 0 1.9275 2.6832 0.2685 C 0 0 0 0 0 0 0.4692 2.6440 0.7462 C 0 0 1 0 0 0 -0.1010 3.9836 0.8725 N 0 0 1 0 0 0 -1.4603 3.8833 1.3820 C 0 0 0 0 0 0 -2.2772 3.1832 0.4038 N 0 0 1 0 0 0 3.8091 1.3396 -0.4620 N 0 0 1 0 0 0 4.5689 0.0963 -0.3324 C 0 0 0 0 0 0 6.0273 0.3158 -0.7452 C 0 0 0 0 0 0 6.9809 -1.2307 -0.5441 S 0 0 0 0 0 0 7.2232 -1.4696 0.8827 O 0 0 0 0 0 0 6.4089 -2.2619 -1.4170 O 0 0 0 0 0 0 1.6563 0.4847 -0.8130 N 0 0 1 0 0 0 8.4316 -0.7474 -1.2031 O 0 0 0 0 0 0 -6.8382 1.2478 -0.6416 H 0 0 0 0 0 0 -6.9956 0.3671 -2.1417 H 0 0 0 0 0 0 -4.9607 1.8132 -2.1349 H 0 0 0 0 0 0 -4.5511 0.1253 -2.3259 H 0 0 0 0 0 0 -4.4173 1.7441 0.2624 H 0 0 0 0 0 0 -3.6287 -1.1888 -0.1918 H 0 0 0 0 0 0 -3.4774 -0.3224 1.3196 H 0 0 0 0 0 0 -5.9145 -0.0595 1.4909 H 0 0 0 0 0 0 -7.4352 -1.1060 -0.1604 H 0 0 0 0 0 0 -6.0805 -1.6799 -1.1028 H 0 0 0 0 0 0 -2.2717 0.4359 -1.2422 H 0 0 0 0 0 0 -1.9263 1.2527 1.1446 H 0 0 0 0 0 0 -0.3076 2.3026 -1.2374 H 0 0 0 0 0 0 -0.2999 -0.1921 -1.0569 H 0 0 0 0 0 0 0.2170 -0.0883 0.6133 H 0 0 0 0 0 0 2.5165 0.7626 1.0905 H 0 0 0 0 0 0 1.9871 3.2192 -0.6806 H 0 0 0 0 0 0 2.5406 3.2392 0.9790 H 0 0 0 0 0 0 0.4380 2.1589 1.7234 H 0 0 0 0 0 0 0.4641 4.5484 1.4947 H 0 0 0 0 0 0 -1.8650 4.8865 1.5260 H 0 0 0 0 0 0 -1.4907 3.3788 2.3501 H 0 0 0 0 0 0 -2.1938 3.6663 -0.4797 H 0 0 0 0 0 0 3.7036 1.6277 -1.4270 H 0 0 0 0 0 0 4.5425 -0.2502 0.7026 H 0 0 0 0 0 0 4.1237 -0.6905 -0.9440 H 0 0 0 0 0 0 6.1101 0.5954 -1.7929 H 0 0 0 0 0 0 6.5057 1.0785 -0.1356 H 0 0 0 0 0 0 2.0060 -0.4609 -0.8941 H 0 0 0 0 0 0 9.0289 -0.6247 -0.4839 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 24 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 M END > ZINC03815096 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_30 > 5_R_7_4_6_33 > 9_R_17_8_10_37 > 10_R_9_14_11_38 > 12_S_18_24_13_41 > 14_R_15_10_13_44 > -20.6223 > 9.51036e-05 > 1 $$$$ ZINC03815358 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.6448 3.5682 -0.8204 C 0 0 0 0 0 0 -2.8101 2.8824 -0.3876 O 0 0 0 0 0 0 -2.7567 1.5132 -0.2390 C 0 0 0 0 0 0 -1.6017 0.7424 -0.5096 C 0 0 0 0 0 0 -1.6013 -0.6600 -0.3285 C 0 0 0 0 0 0 -2.7869 -1.3073 0.1124 C 0 0 0 0 0 0 -3.9310 -0.5341 0.3762 C 0 0 0 0 0 0 -3.9311 0.8702 0.2087 C 0 0 0 0 0 0 -5.0280 1.6687 0.4582 O 0 0 0 0 0 0 -6.2279 1.0557 0.9039 C 0 0 0 0 0 0 -2.8518 -2.6419 0.2858 N 0 0 0 0 0 0 -1.7585 -3.3843 0.0268 C 0 0 0 0 0 0 -0.5356 -2.8461 -0.4111 C 0 0 0 0 0 0 -0.4432 -1.4434 -0.5854 C 0 0 0 0 0 0 0.7160 -0.8631 -0.9910 N 0 0 0 0 0 0 1.7006 -0.2484 -0.3060 C 0 0 0 0 0 0 1.4668 0.3210 0.9657 C 0 0 0 0 0 0 2.5124 0.9595 1.6596 C 0 0 0 0 0 0 3.7974 1.0334 1.0912 C 0 0 0 0 0 0 4.0381 0.4658 -0.1765 C 0 0 0 0 0 0 2.9913 -0.1731 -0.8708 C 0 0 0 0 0 0 5.6083 0.5494 -0.8899 Cl 0 0 0 0 0 0 4.7934 1.6522 1.7683 F 0 0 0 0 0 0 0.5750 -3.7598 -0.6528 C 0 0 0 0 0 0 1.4558 -4.4840 -0.8475 N 0 0 0 0 0 0 -1.8563 4.6361 -0.8733 H 0 0 0 0 0 0 -0.8179 3.4308 -0.1222 H 0 0 0 0 0 0 -1.3378 3.2441 -1.8156 H 0 0 0 0 0 0 -0.6998 1.2159 -0.8603 H 0 0 0 0 0 0 -4.8086 -1.0601 0.7111 H 0 0 0 0 0 0 -6.9890 1.8218 1.0509 H 0 0 0 0 0 0 -6.6108 0.3477 0.1677 H 0 0 0 0 0 0 -6.0845 0.5462 1.8576 H 0 0 0 0 0 0 -1.8690 -4.4491 0.1783 H 0 0 0 0 0 0 1.0626 -1.2848 -1.8429 H 0 0 0 0 0 0 0.4892 0.2771 1.4235 H 0 0 0 0 0 0 2.3330 1.3952 2.6311 H 0 0 0 0 0 0 3.1985 -0.6019 -1.8400 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 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 24 25 3 0 0 0 M END > ZINC03815358 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3.54752 > 5.9538e-05 > 1 $$$$ ZINC03815126 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.5330 0.5337 1.8760 C 0 0 0 0 0 0 4.1983 0.2406 0.4775 N 0 0 2 0 0 0 5.1279 -0.7700 -0.0706 C 0 0 0 0 0 0 4.9066 -2.1783 0.5071 C 0 0 2 0 0 0 5.5639 -3.2997 -0.3086 C 0 0 0 0 0 0 5.0302 -4.4974 0.2008 O 0 0 0 0 0 0 3.5074 -2.3684 0.4628 O 0 0 0 0 0 0 4.1463 1.4683 -0.3400 C 0 0 2 0 0 0 3.2847 2.6378 0.2139 C 0 0 0 0 0 0 1.7912 2.2777 0.2694 C 0 0 2 0 0 0 1.3260 1.8407 -1.1256 C 0 0 1 0 0 0 2.2327 0.7189 -1.6715 C 0 0 0 0 0 0 -0.1811 1.4952 -1.1247 C 0 0 2 0 0 0 -0.9169 2.6075 -0.5321 N 0 0 1 0 0 0 -0.4255 3.0285 0.7784 C 0 0 0 0 0 0 0.9788 3.4122 0.7084 N 0 0 2 0 0 0 -0.4661 0.2573 -0.4065 N 0 0 2 0 0 0 -1.7954 -0.2933 -0.6411 C 0 0 1 0 0 0 -1.6542 -1.8267 -0.6829 C 0 0 0 0 0 0 -3.0182 -2.5151 -0.8521 C 0 0 0 0 0 0 -3.9957 -2.0915 0.2551 C 0 0 0 0 0 0 -4.1386 -0.5627 0.3007 C 0 0 2 0 0 0 -2.7776 0.1291 0.4734 C 0 0 0 0 0 0 -5.3253 -0.0636 1.8185 Br 0 0 0 0 0 0 3.6384 1.1440 -1.6733 N 0 0 2 0 0 0 3.7704 1.1537 2.3471 H 0 0 0 0 0 0 4.5858 -0.3715 2.4798 H 0 0 0 0 0 0 5.4909 1.0499 1.9568 H 0 0 0 0 0 0 5.0008 -0.8539 -1.1493 H 0 0 0 0 0 0 6.1636 -0.4589 0.0773 H 0 0 0 0 0 0 5.2431 -2.2318 1.5435 H 0 0 0 0 0 0 5.3120 -3.2188 -1.3670 H 0 0 0 0 0 0 6.6506 -3.2898 -0.2163 H 0 0 0 0 0 0 4.1242 -4.2693 0.3984 H 0 0 0 0 0 0 3.1600 -1.4815 0.5430 H 0 0 0 0 0 0 5.1631 1.8478 -0.4615 H 0 0 0 0 0 0 3.4218 3.5005 -0.4397 H 0 0 0 0 0 0 3.6374 2.9701 1.1895 H 0 0 0 0 0 0 1.6582 1.4521 0.9697 H 0 0 0 0 0 0 1.4540 2.6880 -1.8022 H 0 0 0 0 0 0 1.9327 0.4683 -2.6891 H 0 0 0 0 0 0 2.1127 -0.1901 -1.0804 H 0 0 0 0 0 0 -0.5026 1.3728 -2.1606 H 0 0 0 0 0 0 -0.9244 3.3910 -1.1708 H 0 0 0 0 0 0 -1.0173 3.8745 1.1317 H 0 0 0 0 0 0 -0.5586 2.2277 1.5081 H 0 0 0 0 0 0 1.1256 4.2180 0.1180 H 0 0 0 0 0 0 -0.2753 0.3601 0.5791 H 0 0 0 0 0 0 -2.1739 0.0428 -1.6081 H 0 0 0 0 0 0 -1.1835 -2.1852 0.2340 H 0 0 0 0 0 0 -0.9935 -2.1186 -1.5004 H 0 0 0 0 0 0 -2.8909 -3.5981 -0.8407 H 0 0 0 0 0 0 -3.4362 -2.2639 -1.8277 H 0 0 0 0 0 0 -3.6361 -2.4556 1.2187 H 0 0 0 0 0 0 -4.9701 -2.5546 0.0945 H 0 0 0 0 0 0 -4.6188 -0.2040 -0.6108 H 0 0 0 0 0 0 -2.9261 1.2087 0.4712 H 0 0 0 0 0 0 -2.3662 -0.1256 1.4509 H 0 0 0 0 0 0 4.2058 0.4301 -2.1031 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 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 25 59 1 0 0 0 M END > ZINC03815126 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_3_1 > 4_R_7_5_3_31 > 8_R_2_25_9_36 > 10_R_16_11_9_39 > 11_R_13_10_12_40 > 13_S_14_17_11_43 > 18_S_17_23_19_49 > 22_R_24_23_21_56 > 36.5558 > 0.000106798 > 1 $$$$ ZINC03815404 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.5731 -3.6519 -0.6152 C 0 0 0 0 0 0 2.7599 -2.9412 -0.2960 O 0 0 0 0 0 0 2.7048 -1.5669 -0.2056 C 0 0 0 0 0 0 1.5272 -0.8158 -0.4306 C 0 0 0 0 0 0 1.5267 0.5932 -0.3130 C 0 0 0 0 0 0 2.7334 1.2667 0.0172 C 0 0 0 0 0 0 3.8998 0.5129 0.2361 C 0 0 0 0 0 0 3.9011 -0.8974 0.1313 C 0 0 0 0 0 0 5.0197 -1.6774 0.3403 O 0 0 0 0 0 0 6.2422 -1.0374 0.6725 C 0 0 0 0 0 0 2.7979 2.6081 0.1272 N 0 0 0 0 0 0 1.6825 3.3313 -0.0883 C 0 0 0 0 0 0 0.4376 2.7669 -0.4180 C 0 0 0 0 0 0 0.3468 1.3573 -0.5251 C 0 0 0 0 0 0 -0.8311 0.7524 -0.8267 N 0 0 0 0 0 0 -1.7621 0.1639 -0.0502 C 0 0 0 0 0 0 -1.4412 -0.3426 1.2278 C 0 0 0 0 0 0 -2.4330 -0.9518 2.0179 C 0 0 0 0 0 0 -3.7515 -1.0577 1.5359 C 0 0 0 0 0 0 -4.0904 -0.5552 0.2582 C 0 0 0 0 0 0 -3.0841 0.0551 -0.5264 C 0 0 0 0 0 0 -5.4710 -0.6666 -0.2515 N 0 3 0 0 0 0 -6.3149 -1.1856 0.4721 O 0 0 0 0 0 0 -5.7092 -0.2398 -1.3768 O 0 5 0 0 0 0 -0.6956 3.6621 -0.6211 C 0 0 0 0 0 0 -1.5942 4.3719 -0.7849 N 0 0 0 0 0 0 0.7954 -3.4868 0.1316 H 0 0 0 0 0 0 1.1955 -3.3753 -1.6005 H 0 0 0 0 0 0 1.7892 -4.7200 -0.6343 H 0 0 0 0 0 0 0.6072 -1.3095 -0.6961 H 0 0 0 0 0 0 4.7932 1.0588 0.4867 H 0 0 0 0 0 0 6.1612 -0.4859 1.6100 H 0 0 0 0 0 0 7.0188 -1.7914 0.8000 H 0 0 0 0 0 0 6.5660 -0.3614 -0.1199 H 0 0 0 0 0 0 1.7929 4.4024 0.0093 H 0 0 0 0 0 0 -1.2390 1.1335 -1.6703 H 0 0 0 0 0 0 -0.4357 -0.2708 1.6171 H 0 0 0 0 0 0 -2.1815 -1.3376 2.9954 H 0 0 0 0 0 0 -4.5064 -1.5272 2.1510 H 0 0 0 0 0 0 -3.3414 0.4414 -1.5021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 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 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 3 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03815404 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2.77207 > 8.68984e-05 > 1 $$$$ ZINC03815401 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.6722 0.7979 -1.5838 C 0 0 0 0 0 0 5.3057 0.9818 -0.1813 N 0 0 0 0 0 0 6.4196 1.3644 0.6837 C 0 0 0 0 0 0 4.0397 0.7999 0.2828 C 0 0 0 0 0 0 3.6611 1.2778 1.5598 C 0 0 0 0 0 0 2.3520 1.0906 2.0413 C 0 0 0 0 0 0 1.3973 0.4223 1.2555 C 0 0 0 0 0 0 1.7481 -0.0621 -0.0222 C 0 0 0 0 0 0 3.0639 0.1289 -0.4967 C 0 0 0 0 0 0 0.8528 -0.7067 -0.8002 N 0 0 0 0 0 0 -0.3190 -1.3303 -0.5147 C 0 0 0 0 0 0 -1.5126 -0.5857 -0.3079 C 0 0 0 0 0 0 -1.5344 0.8239 -0.4163 C 0 0 0 0 0 0 -2.7247 1.5558 -0.1955 C 0 0 0 0 0 0 -3.9137 0.8658 0.1253 C 0 0 0 0 0 0 -3.8918 -0.5451 0.2198 C 0 0 0 0 0 0 -2.7119 -1.2795 0.0063 C 0 0 0 0 0 0 -2.7581 -2.6226 0.1048 N 0 0 0 0 0 0 -1.6303 -3.3272 -0.1084 C 0 0 0 0 0 0 -0.3913 -2.7422 -0.4236 C 0 0 0 0 0 0 0.7538 -3.6209 -0.6322 C 0 0 0 0 0 0 1.6609 -4.3189 -0.8015 N 0 0 0 0 0 0 -5.0461 1.6270 0.3297 O 0 0 0 0 0 0 -6.2603 0.9661 0.6506 C 0 0 0 0 0 0 -2.7990 2.9298 -0.2762 O 0 0 0 0 0 0 -1.6124 3.6611 -0.5467 C 0 0 0 0 0 0 4.9241 1.2415 -2.2422 H 0 0 0 0 0 0 6.6255 1.2706 -1.8232 H 0 0 0 0 0 0 5.7548 -0.2637 -1.8204 H 0 0 0 0 0 0 6.3943 0.8042 1.6195 H 0 0 0 0 0 0 7.3863 1.1637 0.2202 H 0 0 0 0 0 0 6.3733 2.4287 0.9174 H 0 0 0 0 0 0 4.3638 1.8038 2.1878 H 0 0 0 0 0 0 2.0797 1.4629 3.0176 H 0 0 0 0 0 0 0.3995 0.2895 1.6471 H 0 0 0 0 0 0 3.3263 -0.2558 -1.4695 H 0 0 0 0 0 0 1.3061 -1.1000 -1.6136 H 0 0 0 0 0 0 -0.6197 1.3330 -0.6715 H 0 0 0 0 0 0 -4.7789 -1.1065 0.4580 H 0 0 0 0 0 0 -1.7261 -4.4006 -0.0229 H 0 0 0 0 0 0 -6.5689 0.2901 -0.1479 H 0 0 0 0 0 0 -6.1763 0.4101 1.5852 H 0 0 0 0 0 0 -7.0493 1.7072 0.7780 H 0 0 0 0 0 0 -0.8528 3.4878 0.2170 H 0 0 0 0 0 0 -1.2049 3.4113 -1.5272 H 0 0 0 0 0 0 -1.8404 4.7269 -0.5476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 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 11 1 0 0 0 10 37 1 0 0 0 11 20 2 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 13 38 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03815401 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10.5652 > 0.000111557 > 1 $$$$ ZINC03815108 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 8.0993 3.2809 0.0093 C 0 0 0 0 0 0 9.2940 1.5243 1.2386 C 0 0 0 0 0 0 6.8806 1.2702 0.8141 C 0 0 0 0 0 0 5.8027 1.1810 -0.2836 C 0 0 0 0 0 0 4.5273 0.4848 0.2120 C 0 0 0 0 0 0 3.4592 0.3709 -0.8831 C 0 0 0 0 0 0 2.3140 -0.3447 -0.3460 N 0 0 2 0 0 0 1.2996 -0.5723 -1.3611 C 0 0 2 0 0 0 -0.0827 -0.7197 -0.6986 C 0 0 0 0 0 0 -0.2298 -2.0398 0.0747 C 0 0 2 0 0 0 0.0937 -3.1889 -0.8953 C 0 0 1 0 0 0 1.5207 -3.0367 -1.4369 C 0 0 0 0 0 0 -0.0907 -4.4736 -0.2269 N 0 0 2 0 0 0 -1.4173 -4.6227 0.3736 C 0 0 0 0 0 0 -1.6372 -3.5416 1.3269 N 0 0 2 0 0 0 -1.6425 -2.2581 0.6474 C 0 0 1 0 0 0 -1.9561 -1.2755 1.6732 N 0 0 1 0 0 0 -3.2671 -0.6691 1.4685 C 0 0 1 0 0 0 -3.6927 -0.0115 2.7954 C 0 0 0 0 0 0 -5.0389 0.7184 2.6570 C 0 0 0 0 0 0 -4.9932 1.7630 1.5312 C 0 0 0 0 0 0 -4.5678 1.1160 0.2047 C 0 0 2 0 0 0 -3.2262 0.3809 0.3368 C 0 0 0 0 0 0 -4.3947 2.5299 -1.1849 Br 0 0 0 0 0 0 8.1680 1.8310 0.3225 N 0 3 0 0 0 0 1.6701 -1.7564 -2.1348 N 0 0 2 0 0 0 9.0609 3.6468 -0.3548 H 0 0 0 0 0 0 7.3665 3.4924 -0.7698 H 0 0 0 0 0 0 7.8324 3.8654 0.8917 H 0 0 0 0 0 0 9.3982 0.4482 1.3887 H 0 0 0 0 0 0 10.2403 1.8860 0.8325 H 0 0 0 0 0 0 9.1478 1.9884 2.2158 H 0 0 0 0 0 0 6.5159 1.8555 1.6609 H 0 0 0 0 0 0 7.0564 0.2620 1.1953 H 0 0 0 0 0 0 6.1904 0.6317 -1.1432 H 0 0 0 0 0 0 5.5328 2.1744 -0.6432 H 0 0 0 0 0 0 4.1185 1.0286 1.0655 H 0 0 0 0 0 0 4.7732 -0.5159 0.5731 H 0 0 0 0 0 0 3.8608 -0.1666 -1.7436 H 0 0 0 0 0 0 3.1513 1.3594 -1.2296 H 0 0 0 0 0 0 1.8800 0.1878 0.3991 H 0 0 0 0 0 0 1.2522 0.2988 -2.0190 H 0 0 0 0 0 0 -0.8450 -0.6812 -1.4777 H 0 0 0 0 0 0 -0.2830 0.1275 -0.0428 H 0 0 0 0 0 0 0.4972 -2.0404 0.8883 H 0 0 0 0 0 0 -0.5993 -3.1361 -1.7373 H 0 0 0 0 0 0 2.2415 -3.1030 -0.6207 H 0 0 0 0 0 0 1.7446 -3.8574 -2.1198 H 0 0 0 0 0 0 0.6490 -4.6375 0.4473 H 0 0 0 0 0 0 -2.1958 -4.6116 -0.3924 H 0 0 0 0 0 0 -1.4963 -5.5825 0.8871 H 0 0 0 0 0 0 -0.8907 -3.5763 2.0036 H 0 0 0 0 0 0 -2.3827 -2.2673 -0.1564 H 0 0 0 0 0 0 -2.0157 -1.7738 2.5479 H 0 0 0 0 0 0 -3.9915 -1.4496 1.2251 H 0 0 0 0 0 0 -2.9323 0.7011 3.1197 H 0 0 0 0 0 0 -3.7704 -0.7627 3.5826 H 0 0 0 0 0 0 -5.8296 -0.0054 2.4543 H 0 0 0 0 0 0 -5.2987 1.2013 3.5997 H 0 0 0 0 0 0 -5.9678 2.2403 1.4199 H 0 0 0 0 0 0 -4.2907 2.5546 1.7959 H 0 0 0 0 0 0 -5.3385 0.4234 -0.1376 H 0 0 0 0 0 0 -2.4391 1.1083 0.5386 H 0 0 0 0 0 0 -2.9848 -0.0846 -0.6181 H 0 0 0 0 0 0 8.3786 1.3528 -0.5443 H 0 0 0 0 0 0 2.6154 -1.6697 -2.4860 H 0 0 0 0 0 0 1 25 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 25 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 46 1 0 0 0 12 26 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 M CHG 1 25 1 M END > ZINC03815108 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_26_7_9_42 > 10_R_16_11_9_45 > 11_S_13_12_10_46 > 16_R_15_17_10_53 > 18_S_17_23_19_55 > 22_R_24_23_21_62 > -2.14757 > 7.98645e-05 > 1 $$$$ ZINC03815154 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 7.1550 -2.8943 -1.1191 C 0 0 0 0 0 0 6.0562 -2.4792 -0.1299 C 0 0 2 0 0 0 5.2214 -3.6917 0.3225 C 0 0 0 0 0 0 4.1186 -3.2760 1.3084 C 0 0 0 0 0 0 3.2175 -2.1827 0.7142 C 0 0 0 0 0 0 4.0459 -0.9609 0.2676 C 0 0 1 0 0 0 5.1422 -1.3908 -0.7252 C 0 0 0 0 0 0 3.1937 0.0164 -0.3996 N 0 0 1 0 0 0 2.3706 0.8253 0.4854 C 0 0 2 0 0 0 1.3080 1.5786 -0.3485 C 0 0 1 0 0 0 0.2429 0.6417 -0.9561 C 0 0 0 0 0 0 -1.4381 2.4225 -1.0185 C 0 0 2 0 0 0 -0.4623 3.3630 -0.2706 C 0 0 0 0 0 0 0.5867 2.5935 0.5504 C 0 0 2 0 0 0 1.5738 3.4958 1.1407 N 0 0 2 0 0 0 2.5173 2.7375 1.9494 C 0 0 0 0 0 0 3.2506 1.8097 1.0978 N 0 0 1 0 0 0 -2.3763 1.7975 -0.0958 N 0 0 2 0 0 0 -3.5419 1.2630 -0.7816 C 0 0 0 0 0 0 -4.4005 0.4950 0.2315 C 0 0 0 0 0 0 -5.5962 -0.2073 -0.4276 C 0 0 0 0 0 0 -6.4188 -1.0278 0.5846 C 0 0 0 0 0 0 -7.2980 -2.7896 -0.9312 C 0 0 0 0 0 0 -8.6144 -2.0622 1.0079 C 0 0 0 0 0 0 -0.7231 1.3941 -1.7645 N 0 0 2 0 0 0 -7.6213 -1.6627 -0.0195 N 0 3 0 0 0 0 7.7673 -2.0397 -1.4089 H 0 0 0 0 0 0 7.8200 -3.6386 -0.6800 H 0 0 0 0 0 0 6.7317 -3.3224 -2.0284 H 0 0 0 0 0 0 6.5480 -2.0605 0.7497 H 0 0 0 0 0 0 4.7702 -4.1749 -0.5456 H 0 0 0 0 0 0 5.8665 -4.4380 0.7884 H 0 0 0 0 0 0 3.5184 -4.1448 1.5803 H 0 0 0 0 0 0 4.5723 -2.9134 2.2317 H 0 0 0 0 0 0 2.4702 -1.8993 1.4544 H 0 0 0 0 0 0 2.6701 -2.5886 -0.1380 H 0 0 0 0 0 0 4.5301 -0.5069 1.1332 H 0 0 0 0 0 0 4.6853 -1.7637 -1.6438 H 0 0 0 0 0 0 5.7441 -0.5261 -1.0089 H 0 0 0 0 0 0 3.7405 0.6536 -0.9648 H 0 0 0 0 0 0 1.8817 0.2197 1.2493 H 0 0 0 0 0 0 1.8061 2.1146 -1.1595 H 0 0 0 0 0 0 -0.2725 0.0900 -0.1692 H 0 0 0 0 0 0 0.7313 -0.0978 -1.5916 H 0 0 0 0 0 0 -2.0008 3.0328 -1.7283 H 0 0 0 0 0 0 -1.0105 4.0620 0.3611 H 0 0 0 0 0 0 0.0563 3.9750 -1.0112 H 0 0 0 0 0 0 0.0743 2.0585 1.3511 H 0 0 0 0 0 0 1.1296 4.2169 1.6921 H 0 0 0 0 0 0 2.0079 2.2072 2.7567 H 0 0 0 0 0 0 3.2256 3.4287 2.4092 H 0 0 0 0 0 0 3.9524 1.3438 1.6549 H 0 0 0 0 0 0 -2.6582 2.4984 0.5779 H 0 0 0 0 0 0 -4.1092 2.0734 -1.2431 H 0 0 0 0 0 0 -3.2271 0.5899 -1.5803 H 0 0 0 0 0 0 -3.7765 -0.2487 0.7317 H 0 0 0 0 0 0 -4.7499 1.1772 1.0083 H 0 0 0 0 0 0 -6.2273 0.5426 -0.9074 H 0 0 0 0 0 0 -5.2151 -0.8494 -1.2222 H 0 0 0 0 0 0 -5.7936 -1.7886 1.0570 H 0 0 0 0 0 0 -6.7342 -0.3551 1.3849 H 0 0 0 0 0 0 -8.2064 -3.2195 -1.3567 H 0 0 0 0 0 0 -6.6793 -2.4684 -1.7694 H 0 0 0 0 0 0 -6.7670 -3.5855 -0.4056 H 0 0 0 0 0 0 -8.9200 -1.2078 1.6143 H 0 0 0 0 0 0 -9.5159 -2.4682 0.5455 H 0 0 0 0 0 0 -8.2079 -2.8227 1.6774 H 0 0 0 0 0 0 -1.3525 0.7638 -2.2340 H 0 0 0 0 0 0 -8.0733 -0.9518 -0.5801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 25 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 26 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 26 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 24 26 1 0 0 0 24 65 1 0 0 0 24 66 1 0 0 0 24 67 1 0 0 0 25 68 1 0 0 0 26 69 1 0 0 0 M CHG 1 26 1 M END > ZINC03815154 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_30 > 6_S_8_7_5_37 > 9_S_17_8_10_41 > 10_S_9_14_11_42 > 12_R_25_18_13_45 > 14_S_15_10_13_48 > 50.2062 > 7.84044e-05 > 1 $$$$ ZINC04617776 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -5.5760 3.5969 -0.2486 C 0 0 0 0 0 0 -4.4347 1.4789 -0.8619 C 0 0 0 0 0 0 -3.4274 1.3696 0.2964 C 0 0 0 0 0 0 -2.4111 0.3843 -0.0385 N 0 0 2 0 0 0 -1.5461 0.0990 1.0937 C 0 0 2 0 0 0 -0.1689 -0.3693 0.5896 C 0 0 0 0 0 0 -0.2106 -1.7751 -0.0313 C 0 0 2 0 0 0 -0.8182 -2.7289 1.0115 C 0 0 1 0 0 0 -2.2305 -2.2665 1.3932 C 0 0 0 0 0 0 -0.8228 -4.0945 0.4971 N 0 0 2 0 0 0 0.4981 -4.5438 0.0538 C 0 0 0 0 0 0 0.9901 -3.6385 -0.9779 N 0 0 2 0 0 0 1.1779 -2.3032 -0.4389 C 0 0 1 0 0 0 1.7411 -1.5198 -1.5275 N 0 0 1 0 0 0 3.1172 -1.1160 -1.2573 C 0 0 1 0 0 0 3.7574 -0.7043 -2.5971 C 0 0 0 0 0 0 5.1946 -0.1932 -2.4026 C 0 0 0 0 0 0 5.2408 0.9751 -1.4057 C 0 0 0 0 0 0 4.6032 0.5740 -0.0672 C 0 0 2 0 0 0 3.1702 0.0562 -0.2538 C 0 0 0 0 0 0 4.5613 2.1576 1.1372 Br 0 0 0 0 0 0 -6.8755 1.7381 -1.2501 C 0 0 0 0 0 0 -7.4366 0.4106 -0.7151 C 0 0 0 0 0 0 -7.3887 0.4774 0.7014 O 0 0 0 0 0 0 -5.6985 2.1308 -0.4374 N 0 3 2 0 0 0 -2.1928 -0.9052 1.9367 N 0 0 2 0 0 0 -5.3725 4.1011 -1.1947 H 0 0 0 0 0 0 -6.4943 4.0147 0.1675 H 0 0 0 0 0 0 -4.7722 3.8434 0.4461 H 0 0 0 0 0 0 -3.9985 2.0002 -1.7159 H 0 0 0 0 0 0 -4.6627 0.4682 -1.2058 H 0 0 0 0 0 0 -3.9431 1.0450 1.2020 H 0 0 0 0 0 0 -2.9601 2.3317 0.5148 H 0 0 0 0 0 0 -1.8082 0.7112 -0.7873 H 0 0 0 0 0 0 -1.3859 1.0160 1.6661 H 0 0 0 0 0 0 0.5223 -0.3788 1.4334 H 0 0 0 0 0 0 0.2406 0.3470 -0.1226 H 0 0 0 0 0 0 -0.8579 -1.7429 -0.9088 H 0 0 0 0 0 0 -0.1956 -2.7017 1.9082 H 0 0 0 0 0 0 -2.8873 -2.3053 0.5234 H 0 0 0 0 0 0 -2.6506 -2.9483 2.1342 H 0 0 0 0 0 0 -1.5209 -4.2093 -0.2293 H 0 0 0 0 0 0 1.2003 -4.5770 0.8899 H 0 0 0 0 0 0 0.4408 -5.5572 -0.3476 H 0 0 0 0 0 0 0.3170 -3.6309 -1.7282 H 0 0 0 0 0 0 1.8415 -2.3447 0.4283 H 0 0 0 0 0 0 1.7935 -2.1306 -2.3288 H 0 0 0 0 0 0 3.6725 -1.9691 -0.8608 H 0 0 0 0 0 0 3.1622 0.0781 -3.0712 H 0 0 0 0 0 0 3.7672 -1.5486 -3.2878 H 0 0 0 0 0 0 5.8281 -1.0061 -2.0450 H 0 0 0 0 0 0 5.6104 0.1212 -3.3606 H 0 0 0 0 0 0 6.2715 1.2964 -1.2488 H 0 0 0 0 0 0 4.7111 1.8326 -1.8234 H 0 0 0 0 0 0 5.2129 -0.1862 0.4241 H 0 0 0 0 0 0 2.5413 0.8730 -0.6096 H 0 0 0 0 0 0 2.7769 -0.2438 0.7168 H 0 0 0 0 0 0 -7.6581 2.4929 -1.1497 H 0 0 0 0 0 0 -6.6371 1.6807 -2.3139 H 0 0 0 0 0 0 -8.4620 0.2566 -1.0582 H 0 0 0 0 0 0 -6.8506 -0.4439 -1.0589 H 0 0 0 0 0 0 -7.8913 -0.2472 1.0645 H 0 0 0 0 0 0 -5.9616 1.7152 0.4561 H 0 0 0 0 0 0 -3.1152 -0.6178 2.2375 H 0 0 0 0 0 0 1 25 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 39 1 0 0 0 9 26 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 26 64 1 0 0 0 M CHG 1 25 1 M END > ZINC04617776 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_26_4_6_35 > 7_R_13_8_6_38 > 8_S_10_9_7_39 > 13_R_12_14_7_46 > 15_S_14_20_16_48 > 19_R_21_20_18_55 > 25_R_22_2_1_63 > -6.92635 > 6.88271e-05 > 1 $$$$ ZINC03815165 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 10.2650 -1.5135 -1.1325 C 0 0 0 0 0 0 9.3006 -2.0443 1.0609 C 0 0 0 0 0 0 8.1170 -0.4985 -0.4823 C 0 0 0 0 0 0 6.6622 -0.7958 -0.0694 C 0 0 0 0 0 0 5.7422 0.4091 -0.3089 C 0 0 0 0 0 0 4.2928 0.1478 0.1216 C 0 0 0 0 0 0 3.5289 1.3639 -0.0999 N 0 0 2 0 0 0 2.1731 1.3087 0.4099 C 0 0 1 0 0 0 1.5930 2.7408 0.3661 C 0 0 0 0 0 0 0.1051 2.7334 0.7437 C 0 0 2 0 0 0 -0.6480 1.7913 -0.2115 C 0 0 1 0 0 0 -0.0015 0.3919 -0.0945 C 0 0 0 0 0 0 -2.1529 1.8042 0.1484 C 0 0 1 0 0 0 -2.6147 3.1823 0.1484 N 0 0 1 0 0 0 -1.8751 4.0108 1.0867 C 0 0 0 0 0 0 -0.4822 4.0690 0.6679 N 0 0 1 0 0 0 -2.9278 1.1194 -0.8774 N 0 0 2 0 0 0 -4.2936 0.8129 -0.4655 C 0 0 1 0 0 0 -5.1288 0.5879 -1.7399 C 0 0 0 0 0 0 -6.5729 0.1822 -1.4018 C 0 0 0 0 0 0 -6.6070 -1.0653 -0.5050 C 0 0 0 0 0 0 -5.7721 -0.8456 0.7660 C 0 0 2 0 0 0 -4.3285 -0.4422 0.4338 C 0 0 0 0 0 0 -5.7446 -2.5264 1.8311 Br 0 0 0 0 0 0 9.0155 -1.6767 -0.3492 N 0 3 0 0 0 0 1.4178 0.4223 -0.4646 N 0 0 2 0 0 0 10.8562 -0.6726 -0.7649 H 0 0 0 0 0 0 10.8842 -2.4105 -1.0755 H 0 0 0 0 0 0 10.0488 -1.3376 -2.1877 H 0 0 0 0 0 0 8.3910 -2.3009 1.6043 H 0 0 0 0 0 0 9.9550 -2.9162 1.1116 H 0 0 0 0 0 0 9.7920 -1.2271 1.5923 H 0 0 0 0 0 0 8.1105 -0.1729 -1.5247 H 0 0 0 0 0 0 8.5133 0.3402 0.0942 H 0 0 0 0 0 0 6.6070 -1.0618 0.9866 H 0 0 0 0 0 0 6.2785 -1.6505 -0.6290 H 0 0 0 0 0 0 5.7620 0.6833 -1.3653 H 0 0 0 0 0 0 6.1252 1.2724 0.2393 H 0 0 0 0 0 0 4.2535 -0.1203 1.1789 H 0 0 0 0 0 0 3.8649 -0.6790 -0.4473 H 0 0 0 0 0 0 3.4796 1.6203 -1.0785 H 0 0 0 0 0 0 2.1612 0.9373 1.4372 H 0 0 0 0 0 0 1.7111 3.1687 -0.6312 H 0 0 0 0 0 0 2.1493 3.3849 1.0483 H 0 0 0 0 0 0 0.0069 2.3669 1.7670 H 0 0 0 0 0 0 -0.5248 2.1502 -1.2361 H 0 0 0 0 0 0 -0.5145 -0.3064 -0.7560 H 0 0 0 0 0 0 -0.1146 0.0063 0.9200 H 0 0 0 0 0 0 -2.3009 1.3596 1.1335 H 0 0 0 0 0 0 -2.4928 3.5622 -0.7800 H 0 0 0 0 0 0 -2.2969 5.0174 1.0766 H 0 0 0 0 0 0 -1.9724 3.6288 2.1051 H 0 0 0 0 0 0 0.0271 4.7175 1.2557 H 0 0 0 0 0 0 -2.4649 0.2736 -1.1771 H 0 0 0 0 0 0 -4.7173 1.6628 0.0736 H 0 0 0 0 0 0 -5.1376 1.4976 -2.3422 H 0 0 0 0 0 0 -4.6746 -0.1872 -2.3588 H 0 0 0 0 0 0 -7.0757 1.0097 -0.8993 H 0 0 0 0 0 0 -7.1311 -0.0043 -2.3199 H 0 0 0 0 0 0 -7.6365 -1.3094 -0.2397 H 0 0 0 0 0 0 -6.2195 -1.9228 -1.0571 H 0 0 0 0 0 0 -6.2369 -0.0786 1.3880 H 0 0 0 0 0 0 -3.8330 -1.2749 -0.0671 H 0 0 0 0 0 0 -3.7879 -0.2715 1.3646 H 0 0 0 0 0 0 8.5284 -2.4601 -0.7652 H 0 0 0 0 0 0 1.7760 -0.5187 -0.3927 H 0 0 0 0 0 0 1 25 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 25 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 46 1 0 0 0 12 26 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 M CHG 1 25 1 M END > ZINC03815165 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_26_7_9_42 > 10_R_16_11_9_45 > 11_R_13_10_12_46 > 13_R_14_17_11_49 > 18_S_17_23_19_55 > 22_R_24_23_21_62 > 46.6912 > 6.94059e-05 > 1 $$$$ ZINC03815352 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.7727 -3.3777 1.1574 C 0 0 0 0 0 0 -4.4416 -2.1596 0.8666 O 0 0 0 0 0 0 -3.6832 -1.0772 0.4670 C 0 0 0 0 0 0 -2.2674 -1.0643 0.4738 C 0 0 0 0 0 0 -1.5518 0.0718 0.0408 C 0 0 0 0 0 0 -2.2579 1.2137 -0.3887 C 0 0 0 0 0 0 -3.6742 1.2263 -0.4004 C 0 0 0 0 0 0 -4.3731 0.0787 0.0352 C 0 0 0 0 0 0 -5.7437 0.0881 0.0123 O 0 0 0 0 0 0 -6.3226 0.3676 1.2753 C 0 0 0 0 0 0 -4.4302 2.3087 -0.8043 O 0 0 0 0 0 0 -3.7638 3.4258 -1.3717 C 0 0 0 0 0 0 -0.2016 0.1054 0.0617 N 0 0 0 0 0 0 0.7876 -0.7480 -0.2845 C 0 0 0 0 0 0 2.1435 -0.3780 -0.1776 C 0 0 0 0 0 0 2.5760 0.8725 0.3183 C 0 0 0 0 0 0 3.9571 1.1746 0.3944 C 0 0 0 0 0 0 4.9049 0.2161 -0.0296 C 0 0 0 0 0 0 4.4576 -1.0337 -0.5172 C 0 0 0 0 0 0 3.0886 -1.3430 -0.5936 C 0 0 0 0 0 0 2.7021 -2.5404 -1.0575 N 0 0 0 0 0 0 1.3996 -2.7819 -1.1077 C 0 0 0 0 0 0 0.4303 -1.9537 -0.7450 N 0 0 0 0 0 0 6.2366 0.5658 0.0641 O 0 0 0 0 0 0 7.2159 -0.3729 -0.3534 C 0 0 0 0 0 0 4.4497 2.3720 0.8661 O 0 0 0 0 0 0 3.5384 3.3456 1.3522 C 0 0 0 0 0 0 -3.1808 -3.7219 0.3079 H 0 0 0 0 0 0 -3.1282 -3.2787 2.0317 H 0 0 0 0 0 0 -4.5107 -4.1486 1.3783 H 0 0 0 0 0 0 -1.7089 -1.9241 0.8088 H 0 0 0 0 0 0 -1.6996 2.0768 -0.7137 H 0 0 0 0 0 0 -7.4078 0.3961 1.1801 H 0 0 0 0 0 0 -6.0711 -0.3971 2.0111 H 0 0 0 0 0 0 -5.9931 1.3369 1.6521 H 0 0 0 0 0 0 -3.1159 3.9148 -0.6433 H 0 0 0 0 0 0 -3.1773 3.1397 -2.2459 H 0 0 0 0 0 0 -4.5037 4.1571 -1.6968 H 0 0 0 0 0 0 0.1558 1.0352 0.1863 H 0 0 0 0 0 0 1.8456 1.5912 0.6463 H 0 0 0 0 0 0 5.1445 -1.7940 -0.8463 H 0 0 0 0 0 0 1.0977 -3.7496 -1.4802 H 0 0 0 0 0 0 7.1064 -0.6195 -1.4102 H 0 0 0 0 0 0 8.2076 0.0581 -0.2167 H 0 0 0 0 0 0 7.1693 -1.2873 0.2395 H 0 0 0 0 0 0 2.8631 3.6872 0.5668 H 0 0 0 0 0 0 2.9572 2.9645 2.1929 H 0 0 0 0 0 0 4.0963 4.2129 1.7052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 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 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03815352 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -69.9219 > 4.80271e-05 > 1 $$$$ ZINC03815173 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 10.9873 -2.0002 0.4668 C 0 0 0 0 0 0 10.3589 -0.9625 -1.6672 C 0 0 0 0 0 0 8.6321 -1.3957 0.0668 C 0 0 0 0 0 0 7.6772 -0.2261 -0.2389 C 0 0 0 0 0 0 6.2258 -0.5269 0.1685 C 0 0 0 0 0 0 5.2835 0.6477 -0.1294 C 0 0 0 0 0 0 3.8350 0.3657 0.2904 C 0 0 0 0 0 0 3.0344 1.5452 0.0033 N 0 0 2 0 0 0 1.6684 1.4536 0.4782 C 0 0 1 0 0 0 1.0357 2.8605 0.3848 C 0 0 0 0 0 0 -0.4583 2.8032 0.7330 C 0 0 2 0 0 0 -1.1547 1.8086 -0.2123 C 0 0 1 0 0 0 -0.4556 0.4391 -0.0494 C 0 0 0 0 0 0 -2.6656 1.7699 0.1195 C 0 0 1 0 0 0 -3.1817 3.1280 0.0766 N 0 0 1 0 0 0 -2.4938 4.0071 1.0083 C 0 0 0 0 0 0 -1.0968 4.1120 0.6133 N 0 0 1 0 0 0 -3.3925 1.0298 -0.9031 N 0 0 2 0 0 0 -4.7529 0.6787 -0.5093 C 0 0 1 0 0 0 -5.5529 0.3891 -1.7931 C 0 0 0 0 0 0 -6.9865 -0.0647 -1.4723 C 0 0 0 0 0 0 -6.9898 -1.2897 -0.5444 C 0 0 0 0 0 0 -6.1897 -1.0054 0.7361 C 0 0 2 0 0 0 -4.7564 -0.5541 0.4210 C 0 0 0 0 0 0 -6.1193 -2.6563 1.8451 Br 0 0 0 0 0 0 10.0558 -1.0700 -0.2174 N 0 3 0 0 0 0 0.9682 0.5198 -0.3927 N 0 0 2 0 0 0 10.8629 -3.0228 0.1054 H 0 0 0 0 0 0 12.0258 -1.7085 0.3004 H 0 0 0 0 0 0 10.8217 -2.0012 1.5456 H 0 0 0 0 0 0 9.7733 -0.1774 -2.1462 H 0 0 0 0 0 0 11.4095 -0.7144 -1.8281 H 0 0 0 0 0 0 10.1544 -1.9007 -2.1862 H 0 0 0 0 0 0 8.5294 -1.6456 1.1248 H 0 0 0 0 0 0 8.3334 -2.2882 -0.4871 H 0 0 0 0 0 0 7.6902 0.0130 -1.3028 H 0 0 0 0 0 0 8.0099 0.6716 0.2851 H 0 0 0 0 0 0 6.1793 -0.7584 1.2340 H 0 0 0 0 0 0 5.8687 -1.4148 -0.3562 H 0 0 0 0 0 0 5.3138 0.8800 -1.1952 H 0 0 0 0 0 0 5.6380 1.5395 0.3909 H 0 0 0 0 0 0 3.7882 0.1421 1.3576 H 0 0 0 0 0 0 3.4442 -0.4996 -0.2469 H 0 0 0 0 0 0 3.0089 1.7608 -0.9854 H 0 0 0 0 0 0 1.6436 1.1065 1.5138 H 0 0 0 0 0 0 1.1592 3.2669 -0.6208 H 0 0 0 0 0 0 1.5525 3.5424 1.0613 H 0 0 0 0 0 0 -0.5622 2.4576 1.7629 H 0 0 0 0 0 0 -1.0257 2.1474 -1.2430 H 0 0 0 0 0 0 -0.9261 -0.2945 -0.7040 H 0 0 0 0 0 0 -0.5731 0.0724 0.9716 H 0 0 0 0 0 0 -2.8147 1.3434 1.1124 H 0 0 0 0 0 0 -3.0531 3.4897 -0.8581 H 0 0 0 0 0 0 -2.9551 4.9953 0.9666 H 0 0 0 0 0 0 -2.5951 3.6451 2.0336 H 0 0 0 0 0 0 -0.6238 4.7930 1.1945 H 0 0 0 0 0 0 -2.8895 0.1965 -1.1719 H 0 0 0 0 0 0 -5.2204 1.5240 -0.0002 H 0 0 0 0 0 0 -5.5851 1.2825 -2.4187 H 0 0 0 0 0 0 -5.0564 -0.3826 -2.3830 H 0 0 0 0 0 0 -7.5312 0.7546 -1.0011 H 0 0 0 0 0 0 -7.5184 -0.2961 -2.3958 H 0 0 0 0 0 0 -8.0141 -1.5676 -0.2924 H 0 0 0 0 0 0 -6.5581 -2.1448 -1.0666 H 0 0 0 0 0 0 -6.6959 -0.2416 1.3290 H 0 0 0 0 0 0 -4.2190 -1.3788 -0.0490 H 0 0 0 0 0 0 -4.2412 -0.3392 1.3570 H 0 0 0 0 0 0 10.2281 -0.1580 0.1863 H 0 0 0 0 0 0 1.3672 -0.4025 -0.2945 H 0 0 0 0 0 0 1 26 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 26 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 49 1 0 0 0 13 27 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 61 1 0 0 0 21 62 1 0 0 0 22 23 1 0 0 0 22 63 1 0 0 0 22 64 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 65 1 0 0 0 24 66 1 0 0 0 24 67 1 0 0 0 26 68 1 0 0 0 27 69 1 0 0 0 M CHG 1 26 1 M END > ZINC03815173 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_27_8_10_45 > 11_R_17_12_10_48 > 12_R_14_11_13_49 > 14_R_15_18_12_52 > 19_S_18_24_20_58 > 23_R_25_24_22_65 > 48.7539 > 8.27651e-05 > 1 $$$$ ZINC03815367 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.1977 1.0332 0.0002 C 0 0 0 0 0 0 -4.6012 0.6587 -1.2197 C 0 0 0 0 0 0 -3.4111 -0.0953 -1.2198 C 0 0 0 0 0 0 -2.8184 -0.4806 -0.0001 C 0 0 0 0 0 0 -3.4122 -0.0975 1.2197 C 0 0 0 0 0 0 -4.6023 0.6564 1.2200 C 0 0 0 0 0 0 -1.5318 -1.2767 -0.0003 C 0 0 0 0 0 0 -0.3667 -0.4161 -0.0000 N 0 0 0 0 0 0 0.9285 -0.7733 0.0001 C 0 0 0 0 0 0 1.9192 0.2338 0.0004 C 0 0 0 0 0 0 3.2584 -0.2522 0.0005 C 0 0 0 0 0 0 4.2914 0.7067 0.0008 C 0 0 0 0 0 0 3.9669 2.0786 0.0010 C 0 0 0 0 0 0 2.6109 2.4517 0.0008 C 0 0 0 0 0 0 1.6055 1.5558 0.0005 N 0 0 0 0 0 0 3.5378 -1.5693 0.0003 N 0 0 0 0 0 0 2.5074 -2.4110 0.0001 C 0 0 0 0 0 0 1.2186 -2.0866 -0.0001 N 0 0 0 0 0 0 -6.1100 1.6119 0.0004 H 0 0 0 0 0 0 -5.0547 0.9513 -2.1555 H 0 0 0 0 0 0 -2.9509 -0.3761 -2.1562 H 0 0 0 0 0 0 -2.9528 -0.3801 2.1560 H 0 0 0 0 0 0 -5.0566 0.9472 2.1560 H 0 0 0 0 0 0 -1.5010 -1.9271 -0.8757 H 0 0 0 0 0 0 -1.5010 -1.9277 0.8747 H 0 0 0 0 0 0 -0.5073 0.5868 0.0002 H 0 0 0 0 0 0 5.3201 0.3796 0.0009 H 0 0 0 0 0 0 4.7396 2.8328 0.0012 H 0 0 0 0 0 0 2.3268 3.4945 0.0009 H 0 0 0 0 0 0 2.7416 -3.4655 -0.0001 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 M END > ZINC03815367 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -46.6817 > 0.000252411 > 1 $$$$ ZINC00109589 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.2310 -0.9892 0.0004 C 0 0 0 0 0 0 4.6279 -0.6257 -1.2196 C 0 0 0 0 0 0 3.4256 0.1085 -1.2200 C 0 0 0 0 0 0 2.8272 0.4848 -0.0002 C 0 0 0 0 0 0 3.4279 0.1134 1.2198 C 0 0 0 0 0 0 4.6303 -0.6208 1.2201 C 0 0 0 0 0 0 1.5250 1.2549 -0.0006 C 0 0 0 0 0 0 0.3820 0.3625 -0.0002 N 0 0 0 0 0 0 -0.9181 0.7128 -0.0005 C 0 0 0 0 0 0 -1.9434 -0.2540 0.0001 C 0 0 0 0 0 0 -1.7033 -1.6489 0.0010 C 0 0 0 0 0 0 -2.7871 -2.5480 0.0015 C 0 0 0 0 0 0 -4.1058 -2.0582 0.0011 C 0 0 0 0 0 0 -4.3366 -0.6695 0.0002 C 0 0 0 0 0 0 -3.2675 0.2470 -0.0003 C 0 0 0 0 0 0 -3.5159 1.5644 -0.0012 N 0 0 0 0 0 0 -2.4687 2.3774 -0.0017 C 0 0 0 0 0 0 -1.1898 2.0248 -0.0014 N 0 0 0 0 0 0 6.1536 -1.5515 0.0006 H 0 0 0 0 0 0 5.0871 -0.9100 -2.1554 H 0 0 0 0 0 0 2.9619 0.3826 -2.1568 H 0 0 0 0 0 0 2.9660 0.3912 2.1565 H 0 0 0 0 0 0 5.0913 -0.9014 2.1561 H 0 0 0 0 0 0 1.4791 1.9041 -0.8764 H 0 0 0 0 0 0 1.4790 1.9049 0.8746 H 0 0 0 0 0 0 0.6044 -0.6181 0.0005 H 0 0 0 0 0 0 -0.6980 -2.0408 0.0013 H 0 0 0 0 0 0 -2.6076 -3.6154 0.0023 H 0 0 0 0 0 0 -4.9395 -2.7457 0.0016 H 0 0 0 0 0 0 -5.3443 -0.2839 -0.0001 H 0 0 0 0 0 0 -2.6782 3.4370 -0.0024 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 M END > ZINC00109589 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -94.2704 > 8.34893e-05 > 1 $$$$ ZINC03815364 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.8094 0.8389 0.0464 C 0 0 0 0 0 0 -5.6550 -0.6814 -0.1109 C 0 0 0 0 0 0 -4.3302 -1.1718 0.4969 C 0 0 0 0 0 0 -3.1165 -0.4427 -0.1123 C 0 0 1 0 0 0 -3.2838 1.0839 0.0476 C 0 0 0 0 0 0 -4.6072 1.5796 -0.5586 C 0 0 0 0 0 0 -1.8065 -0.9452 0.5206 C 0 0 0 0 0 0 -0.6650 -0.4342 -0.2259 N 0 0 1 0 0 0 0.6177 -0.7776 0.3621 C 0 0 2 0 0 0 1.7375 0.0351 -0.3313 C 0 0 1 0 0 0 1.6675 1.5467 -0.0177 C 0 0 0 0 0 0 4.0881 1.8203 -0.3732 C 0 0 2 0 0 0 4.2347 0.2917 -0.5557 C 0 0 0 0 0 0 3.1043 -0.4930 0.1317 C 0 0 2 0 0 0 3.1871 -1.9227 -0.1592 N 0 0 2 0 0 0 2.1478 -2.6316 0.5718 C 0 0 0 0 0 0 0.8396 -2.1925 0.1018 N 0 0 1 0 0 0 4.4240 2.2233 0.9743 N 0 0 0 0 0 0 2.7441 2.2777 -0.6962 N 0 0 2 0 0 0 -6.7315 1.1719 -0.4314 H 0 0 0 0 0 0 -5.9010 1.0913 1.1037 H 0 0 0 0 0 0 -5.6925 -0.9457 -1.1687 H 0 0 0 0 0 0 -6.4940 -1.1914 0.3637 H 0 0 0 0 0 0 -4.2359 -2.2471 0.3401 H 0 0 0 0 0 0 -4.3479 -1.0188 1.5769 H 0 0 0 0 0 0 -3.0956 -0.6764 -1.1784 H 0 0 0 0 0 0 -3.2427 1.3504 1.1043 H 0 0 0 0 0 0 -2.4517 1.6039 -0.4291 H 0 0 0 0 0 0 -4.5909 1.4316 -1.6393 H 0 0 0 0 0 0 -4.7109 2.6531 -0.3969 H 0 0 0 0 0 0 -1.7890 -2.0356 0.5089 H 0 0 0 0 0 0 -1.7460 -0.6310 1.5637 H 0 0 0 0 0 0 -0.6736 -0.7421 -1.1899 H 0 0 0 0 0 0 0.6195 -0.5788 1.4357 H 0 0 0 0 0 0 1.6584 -0.0997 -1.4122 H 0 0 0 0 0 0 0.7094 1.9411 -0.3585 H 0 0 0 0 0 0 1.7103 1.7169 1.0580 H 0 0 0 0 0 0 4.7894 2.3159 -1.0474 H 0 0 0 0 0 0 4.2186 0.0703 -1.6244 H 0 0 0 0 0 0 5.2099 -0.0382 -0.1954 H 0 0 0 0 0 0 3.1971 -0.3502 1.2090 H 0 0 0 0 0 0 4.1037 -2.2755 0.0815 H 0 0 0 0 0 0 2.2487 -2.4785 1.6484 H 0 0 0 0 0 0 2.2499 -3.7016 0.3837 H 0 0 0 0 0 0 0.1299 -2.7388 0.5669 H 0 0 0 0 0 0 4.4567 3.2281 1.0623 H 0 0 0 0 0 0 3.7334 1.8883 1.6278 H 0 0 0 0 0 0 2.6261 3.2808 -0.6555 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 19 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 M END > ZINC03815364 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_ANR_3_5_7_26 > 9_S_17_8_10_34 > 10_S_9_14_11_35 > 12_R_19_18_13_38 > 14_S_15_10_13_41 > 21.578 > 0.000126996 > 1 $$$$ ZINC03815303 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.1017 -2.9679 -0.0009 C 0 0 0 0 0 0 5.0199 -1.5502 -0.0006 O 0 0 0 0 0 0 3.7707 -0.9695 -0.0004 C 0 0 0 0 0 0 2.5541 -1.6923 -0.0004 C 0 0 0 0 0 0 1.3225 -1.0094 -0.0001 C 0 0 0 0 0 0 1.2966 0.4043 0.0001 C 0 0 0 0 0 0 2.5051 1.1401 0.0002 C 0 0 0 0 0 0 3.7239 0.4359 -0.0001 C 0 0 0 0 0 0 2.5016 2.4824 0.0004 N 0 0 0 0 0 0 1.3221 3.0873 0.0007 C 0 0 0 0 0 0 0.1315 2.5024 0.0006 N 0 0 0 0 0 0 0.1087 1.1631 0.0004 C 0 0 0 0 0 0 -1.1032 0.5764 0.0003 N 0 0 0 0 0 0 -2.3923 1.2407 0.0005 C 0 0 0 0 0 0 -3.5279 0.2412 0.0002 C 0 0 0 0 0 0 -4.0473 -0.2382 1.2199 C 0 0 0 0 0 0 -5.0914 -1.1840 1.2196 C 0 0 0 0 0 0 -5.6141 -1.6558 -0.0004 C 0 0 0 0 0 0 -5.0910 -1.1837 -1.2201 C 0 0 0 0 0 0 -4.0469 -0.2379 -1.2199 C 0 0 0 0 0 0 4.6374 -3.3939 0.8895 H 0 0 0 0 0 0 4.6371 -3.3936 -0.8913 H 0 0 0 0 0 0 6.1497 -3.2674 -0.0011 H 0 0 0 0 0 0 2.5396 -2.7726 -0.0006 H 0 0 0 0 0 0 0.4082 -1.5818 -0.0001 H 0 0 0 0 0 0 4.6441 0.9976 -0.0001 H 0 0 0 0 0 0 1.3311 4.1674 0.0009 H 0 0 0 0 0 0 -1.1413 -0.4283 0.0001 H 0 0 0 0 0 0 -2.4682 1.8878 -0.8748 H 0 0 0 0 0 0 -2.4682 1.8873 0.8762 H 0 0 0 0 0 0 -3.6446 0.1194 2.1568 H 0 0 0 0 0 0 -5.4910 -1.5473 2.1553 H 0 0 0 0 0 0 -6.4156 -2.3803 -0.0007 H 0 0 0 0 0 0 -5.4903 -1.5468 -2.1561 H 0 0 0 0 0 0 -3.6439 0.1200 -2.1566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815303 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -95.2414 > 0.000190224 > 1 $$$$ ZINC03815312 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.8082 2.2859 -0.5990 C 0 0 0 0 0 0 -5.1884 1.7027 -0.2720 C 0 0 0 0 0 0 -5.2325 0.2033 -0.5898 C 0 0 0 0 0 0 -4.1263 -0.5619 0.1608 C 0 0 2 0 0 0 -2.7162 0.0132 -0.1403 C 0 0 1 0 0 0 -2.7002 1.5323 0.1526 C 0 0 0 0 0 0 -1.6168 -0.7154 0.6649 C 0 0 0 0 0 0 -0.2915 -0.2507 0.2618 N 0 0 2 0 0 0 0.7713 -0.8947 1.0283 C 0 0 2 0 0 0 2.1622 -0.2584 0.7855 C 0 0 2 0 0 0 2.2294 1.2611 1.0536 C 0 0 0 0 0 0 4.0797 1.5328 -0.4534 C 0 0 2 0 0 0 4.0865 0.0225 -0.7817 C 0 0 0 0 0 0 2.6800 -0.5762 -0.6264 C 0 0 1 0 0 0 2.6915 -2.0253 -0.8231 N 0 0 2 0 0 0 1.3379 -2.5481 -0.6743 C 0 0 0 0 0 0 0.8455 -2.3102 0.6797 N 0 0 1 0 0 0 5.4353 2.0198 -0.4902 N 0 0 0 0 0 0 -4.2073 -1.9537 -0.2408 N 0 0 0 0 0 0 3.5954 1.7707 0.8979 N 0 0 1 0 0 0 -3.6280 2.2270 -1.6735 H 0 0 0 0 0 0 -3.7808 3.3449 -0.3395 H 0 0 0 0 0 0 -5.4167 1.8620 0.7828 H 0 0 0 0 0 0 -5.9589 2.2267 -0.8387 H 0 0 0 0 0 0 -6.2147 -0.1904 -0.3242 H 0 0 0 0 0 0 -5.1229 0.0667 -1.6671 H 0 0 0 0 0 0 -4.3194 -0.5021 1.2335 H 0 0 0 0 0 0 -2.5084 -0.1274 -1.2028 H 0 0 0 0 0 0 -1.7387 1.9627 -0.1261 H 0 0 0 0 0 0 -2.8134 1.6976 1.2248 H 0 0 0 0 0 0 -1.7668 -0.5592 1.7338 H 0 0 0 0 0 0 -1.6872 -1.7905 0.4921 H 0 0 0 0 0 0 -0.2536 0.7477 0.3954 H 0 0 0 0 0 0 0.5307 -0.8091 2.0897 H 0 0 0 0 0 0 2.8440 -0.7221 1.5015 H 0 0 0 0 0 0 1.8858 1.4718 2.0668 H 0 0 0 0 0 0 1.5645 1.7946 0.3728 H 0 0 0 0 0 0 3.4707 2.0763 -1.1794 H 0 0 0 0 0 0 4.7862 -0.5004 -0.1280 H 0 0 0 0 0 0 4.4398 -0.1336 -1.8022 H 0 0 0 0 0 0 2.0153 -0.1248 -1.3649 H 0 0 0 0 0 0 3.3508 -2.4788 -0.2093 H 0 0 0 0 0 0 1.3374 -3.6203 -0.8753 H 0 0 0 0 0 0 0.6697 -2.0899 -1.4068 H 0 0 0 0 0 0 1.4057 -2.8127 1.3516 H 0 0 0 0 0 0 5.4944 3.0097 -0.3085 H 0 0 0 0 0 0 5.9757 1.5550 0.2258 H 0 0 0 0 0 0 -5.1579 -2.2891 -0.1830 H 0 0 0 0 0 0 -3.9169 -2.0584 -1.2032 H 0 0 0 0 0 0 3.5692 2.7631 1.0907 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 20 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 20 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 M END > ZINC03815312 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_19_5_3_27 > 5_S_4_7_6_28 > 9_S_17_8_10_34 > 10_R_9_14_11_35 > 12_R_20_18_13_38 > 14_R_15_10_13_41 > 30.721 > 8.29628e-05 > 1 $$$$ ZINC03815256 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.0119 -3.5663 0.0004 C 0 0 0 0 0 0 -2.7805 -2.8584 0.0003 O 0 0 0 0 0 0 -2.8198 -1.4836 0.0000 C 0 0 0 0 0 0 -4.0100 -0.7169 -0.0001 C 0 0 0 0 0 0 -3.9458 0.6891 -0.0004 C 0 0 0 0 0 0 -2.7099 1.3606 -0.0004 C 0 0 0 0 0 0 -1.5219 0.5952 -0.0002 C 0 0 0 0 0 0 -1.5806 -0.8170 -0.0000 C 0 0 0 0 0 0 -0.3163 1.3216 -0.0003 C 0 0 0 0 0 0 -0.3065 2.6616 -0.0005 N 0 0 0 0 0 0 -1.4824 3.2759 -0.0007 C 0 0 0 0 0 0 -2.6770 2.7001 -0.0006 N 0 0 0 0 0 0 0.8805 0.7052 -0.0001 N 0 0 0 0 0 0 2.1857 1.3372 -0.0000 C 0 0 0 0 0 0 3.2972 0.3111 0.0000 C 0 0 0 0 0 0 3.8062 -0.1791 1.2199 C 0 0 0 0 0 0 4.8276 -1.1492 1.2199 C 0 0 0 0 0 0 5.3382 -1.6346 0.0001 C 0 0 0 0 0 0 4.8253 -1.1517 -1.2198 C 0 0 0 0 0 0 3.8038 -0.1816 -1.2198 C 0 0 0 0 0 0 -3.8104 -4.6375 0.0006 H 0 0 0 0 0 0 -4.6010 -3.3427 -0.8901 H 0 0 0 0 0 0 -4.6010 -3.3423 0.8907 H 0 0 0 0 0 0 -4.9829 -1.1832 -0.0001 H 0 0 0 0 0 0 -4.8506 1.2762 -0.0005 H 0 0 0 0 0 0 -0.6801 -1.4107 0.0001 H 0 0 0 0 0 0 -1.4645 4.3558 -0.0008 H 0 0 0 0 0 0 0.8927 -0.3009 0.0001 H 0 0 0 0 0 0 2.2774 1.9819 -0.8755 H 0 0 0 0 0 0 2.2773 1.9819 0.8755 H 0 0 0 0 0 0 3.4121 0.1882 2.1567 H 0 0 0 0 0 0 5.2186 -1.5216 2.1558 H 0 0 0 0 0 0 6.1217 -2.3785 0.0001 H 0 0 0 0 0 0 5.2145 -1.5260 -2.1556 H 0 0 0 0 0 0 3.4079 0.1837 -2.1566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815256 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -107.541 > 0.000145948 > 1 $$$$ ZINC03815253 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.5709 -3.5939 0.0831 C 0 0 0 0 0 0 2.7505 -2.8025 0.0846 O 0 0 0 0 0 0 2.6140 -1.4313 0.0658 C 0 0 0 0 0 0 1.3762 -0.7453 0.0453 C 0 0 0 0 0 0 1.3481 0.6699 0.0270 C 0 0 0 0 0 0 2.5528 1.4149 0.0289 C 0 0 0 0 0 0 3.7766 0.7198 0.0494 C 0 0 0 0 0 0 3.8048 -0.6830 0.0676 C 0 0 0 0 0 0 4.9908 -1.3508 0.0874 O 0 0 0 0 0 0 2.5389 2.7565 0.0117 N 0 0 0 0 0 0 1.3560 3.3541 -0.0071 C 0 0 0 0 0 0 0.1703 2.7594 -0.0108 N 0 0 0 0 0 0 0.1561 1.4206 0.0061 C 0 0 0 0 0 0 -1.0529 0.8278 0.0022 N 0 0 0 0 0 0 -2.3452 1.4855 -0.0203 C 0 0 0 0 0 0 -3.4732 0.4776 -0.0156 C 0 0 0 0 0 0 -3.9824 -0.0062 1.2068 C 0 0 0 0 0 0 -5.0181 -0.9611 1.2117 C 0 0 0 0 0 0 -5.5426 -1.4377 -0.0058 C 0 0 0 0 0 0 -5.0297 -0.9610 -1.2281 C 0 0 0 0 0 0 -3.9940 -0.0061 -1.2330 C 0 0 0 0 0 0 1.8450 -4.6488 0.0990 H 0 0 0 0 0 0 0.9590 -3.4001 0.9652 H 0 0 0 0 0 0 0.9762 -3.4225 -0.8153 H 0 0 0 0 0 0 0.4488 -1.2919 0.0435 H 0 0 0 0 0 0 4.6990 1.2778 0.0511 H 0 0 0 0 0 0 4.8080 -2.2816 0.0975 H 0 0 0 0 0 0 1.3574 4.4341 -0.0208 H 0 0 0 0 0 0 -1.0920 -0.1764 0.0130 H 0 0 0 0 0 0 -2.4168 2.1187 -0.9061 H 0 0 0 0 0 0 -2.4341 2.1445 0.8448 H 0 0 0 0 0 0 -3.5788 0.3555 2.1418 H 0 0 0 0 0 0 -5.4106 -1.3274 2.1493 H 0 0 0 0 0 0 -6.3383 -2.1687 -0.0020 H 0 0 0 0 0 0 -5.4310 -1.3273 -2.1620 H 0 0 0 0 0 0 -3.5994 0.3553 -2.1720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815253 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -109.948 > 0.000107032 > 1 $$$$ ZINC03815365 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.9483 -0.9361 0.1882 C 0 0 0 0 0 0 4.7066 -1.6253 0.2000 O 0 0 0 0 0 0 3.5506 -0.8744 0.1339 C 0 0 0 0 0 0 3.5106 0.5353 0.0558 C 0 0 0 0 0 0 2.2834 1.2251 -0.0083 C 0 0 0 0 0 0 1.0760 0.4888 0.0056 C 0 0 0 0 0 0 1.1021 -0.9202 0.0837 C 0 0 0 0 0 0 2.3366 -1.5851 0.1470 C 0 0 0 0 0 0 2.3763 -2.9393 0.2227 O 0 0 0 0 0 0 -0.1131 1.2386 -0.0611 C 0 0 0 0 0 0 -0.0919 2.5763 -0.1321 N 0 0 0 0 0 0 1.0964 3.1653 -0.1382 C 0 0 0 0 0 0 2.2778 2.5644 -0.0809 N 0 0 0 0 0 0 -1.3226 0.6482 -0.0547 N 0 0 0 0 0 0 -2.6129 1.3058 -0.1405 C 0 0 0 0 0 0 -3.7533 0.3128 -0.0728 C 0 0 0 0 0 0 -4.0085 -0.3834 1.1267 C 0 0 0 0 0 0 -5.0597 -1.3189 1.1915 C 0 0 0 0 0 0 -5.8564 -1.5622 0.0557 C 0 0 0 0 0 0 -5.6010 -0.8709 -1.1447 C 0 0 0 0 0 0 -4.5497 0.0648 -1.2095 C 0 0 0 0 0 0 6.7627 -1.6581 0.2451 H 0 0 0 0 0 0 6.0776 -0.3646 -0.7320 H 0 0 0 0 0 0 6.0403 -0.2668 1.0448 H 0 0 0 0 0 0 4.4064 1.1319 0.0426 H 0 0 0 0 0 0 0.1943 -1.5025 0.0966 H 0 0 0 0 0 0 3.2834 -3.2148 0.2565 H 0 0 0 0 0 0 1.1025 4.2438 -0.1961 H 0 0 0 0 0 0 -1.3571 -0.3575 -0.0303 H 0 0 0 0 0 0 -2.6652 1.8788 -1.0676 H 0 0 0 0 0 0 -2.7101 2.0215 0.6774 H 0 0 0 0 0 0 -3.3971 -0.1977 1.9983 H 0 0 0 0 0 0 -5.2547 -1.8494 2.1123 H 0 0 0 0 0 0 -6.6628 -2.2796 0.1050 H 0 0 0 0 0 0 -6.2108 -1.0589 -2.0165 H 0 0 0 0 0 0 -4.3551 0.5891 -2.1341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815365 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -122.426 > 9.50575e-05 > 1 $$$$ ZINC01386812 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.2766 -3.5449 -0.0013 C 0 0 0 0 0 0 2.4508 -2.7472 -0.0007 O 0 0 0 0 0 0 2.3224 -1.3750 -0.0003 C 0 0 0 0 0 0 1.0744 -0.7065 -0.0002 C 0 0 0 0 0 0 1.0201 0.7048 0.0002 C 0 0 0 0 0 0 2.2113 1.4638 0.0005 C 0 0 0 0 0 0 3.4464 0.7926 0.0003 C 0 0 0 0 0 0 3.5172 -0.6202 -0.0001 C 0 0 0 0 0 0 4.7045 -1.3239 -0.0002 O 0 0 0 0 0 0 5.9238 -0.5978 0.0003 C 0 0 0 0 0 0 2.1808 2.8050 0.0008 N 0 0 0 0 0 0 0.9891 3.3867 0.0009 C 0 0 0 0 0 0 -0.1882 2.7760 0.0007 N 0 0 0 0 0 0 -0.1834 1.4367 0.0003 C 0 0 0 0 0 0 -1.3833 0.8260 0.0001 N 0 0 0 0 0 0 -2.6856 1.4638 0.0003 C 0 0 0 0 0 0 -3.7985 0.4394 0.0002 C 0 0 0 0 0 0 -4.3062 -0.0522 1.2200 C 0 0 0 0 0 0 -5.3277 -1.0224 1.2199 C 0 0 0 0 0 0 -5.8394 -1.5063 -0.0001 C 0 0 0 0 0 0 -5.3279 -1.0218 -1.2199 C 0 0 0 0 0 0 -4.3065 -0.0517 -1.2198 C 0 0 0 0 0 0 0.6726 -3.3674 0.8896 H 0 0 0 0 0 0 0.6729 -3.3667 -0.8921 H 0 0 0 0 0 0 1.5592 -4.5976 -0.0016 H 0 0 0 0 0 0 0.1554 -1.2666 -0.0004 H 0 0 0 0 0 0 4.3305 1.4059 0.0005 H 0 0 0 0 0 0 6.0161 0.0251 0.8910 H 0 0 0 0 0 0 6.7588 -1.2983 0.0002 H 0 0 0 0 0 0 6.0165 0.0257 -0.8899 H 0 0 0 0 0 0 0.9755 4.4666 0.0012 H 0 0 0 0 0 0 -1.4056 -0.1791 -0.0001 H 0 0 0 0 0 0 -2.7756 2.1089 -0.8752 H 0 0 0 0 0 0 -2.7756 2.1085 0.8761 H 0 0 0 0 0 0 -3.9120 0.3145 2.1570 H 0 0 0 0 0 0 -5.7186 -1.3952 2.1556 H 0 0 0 0 0 0 -6.6237 -2.2495 -0.0001 H 0 0 0 0 0 0 -5.7190 -1.3942 -2.1557 H 0 0 0 0 0 0 -3.9124 0.3154 -2.1567 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01386812 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -101.392 > 0.000118955 > 1 $$$$ ZINC00020368 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 6.5958 -2.1078 -0.0817 C 0 0 0 0 0 0 5.0755 -2.0017 -0.0727 C 0 0 0 0 0 0 4.4113 -3.0339 -0.0879 O 0 0 0 0 0 0 4.5830 -0.7501 -0.0481 N 0 0 0 0 0 0 3.2333 -0.3064 -0.0340 C 0 0 0 0 0 0 3.0585 1.0923 -0.0080 C 0 0 0 0 0 0 1.7636 1.6445 0.0079 C 0 0 0 0 0 0 0.6662 0.7670 -0.0030 C 0 0 0 0 0 0 0.9225 -0.6159 -0.0290 C 0 0 0 0 0 0 2.1654 -1.1307 -0.0440 N 0 0 0 0 0 0 -0.6148 1.3508 0.0134 C 0 0 0 0 0 0 -0.7683 2.6823 0.0381 N 0 0 0 0 0 0 0.3335 3.4209 0.0464 C 0 0 0 0 0 0 1.5836 2.9763 0.0327 N 0 0 0 0 0 0 -1.7454 0.6190 0.0053 N 0 0 0 0 0 0 -3.1037 1.1279 0.0203 C 0 0 0 0 0 0 -4.1149 0.0033 0.0051 C 0 0 0 0 0 0 -4.5847 -0.5079 -1.2219 C 0 0 0 0 0 0 -5.5104 -1.5697 -1.2363 C 0 0 0 0 0 0 -5.9640 -2.1253 -0.0240 C 0 0 0 0 0 0 -5.4901 -1.6207 1.2027 C 0 0 0 0 0 0 -4.5644 -0.5589 1.2173 C 0 0 0 0 0 0 7.0192 -1.6501 0.8122 H 0 0 0 0 0 0 6.9012 -3.1547 -0.1018 H 0 0 0 0 0 0 7.0108 -1.6185 -0.9628 H 0 0 0 0 0 0 5.2740 -0.0205 -0.0384 H 0 0 0 0 0 0 3.9042 1.7626 0.0002 H 0 0 0 0 0 0 0.1169 -1.3353 -0.0383 H 0 0 0 0 0 0 0.1997 4.4920 0.0663 H 0 0 0 0 0 0 -1.6782 -0.3864 -0.0134 H 0 0 0 0 0 0 -3.2514 1.7459 0.9074 H 0 0 0 0 0 0 -3.2590 1.7768 -0.8432 H 0 0 0 0 0 0 -4.2344 -0.0872 -2.1536 H 0 0 0 0 0 0 -5.8714 -1.9589 -2.1774 H 0 0 0 0 0 0 -6.6738 -2.9399 -0.0352 H 0 0 0 0 0 0 -5.8355 -2.0490 2.1326 H 0 0 0 0 0 0 -4.1985 -0.1773 2.1598 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00020368 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -122.029 > 0.000139837 > 1 $$$$ ZINC03815297 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.3993 -1.6363 -1.9778 C 0 0 0 0 0 0 -4.9774 -0.8818 -0.7342 C 0 0 0 0 0 0 -5.6615 -1.0836 0.4822 C 0 0 0 0 0 0 -5.2710 -0.3791 1.6375 C 0 0 0 0 0 0 -4.1976 0.5307 1.5802 C 0 0 0 0 0 0 -3.5155 0.7408 0.3650 C 0 0 0 0 0 0 -3.9043 0.0314 -0.7897 C 0 0 0 0 0 0 -2.3487 1.7020 0.3006 C 0 0 0 0 0 0 -1.0866 0.9943 0.2000 N 0 0 0 0 0 0 0.1412 1.5374 0.1012 C 0 0 0 0 0 0 1.2996 0.7397 0.0269 C 0 0 0 0 0 0 1.2766 -0.6722 0.0497 C 0 0 0 0 0 0 2.4827 -1.4094 -0.0294 C 0 0 0 0 0 0 3.7136 -0.7225 -0.1320 C 0 0 0 0 0 0 3.7202 0.6918 -0.1537 C 0 0 0 0 0 0 2.5270 1.4309 -0.0754 C 0 0 0 0 0 0 2.5698 2.7716 -0.0993 N 0 0 0 0 0 0 1.4148 3.4187 -0.0233 C 0 0 0 0 0 0 0.2092 2.8748 0.0750 N 0 0 0 0 0 0 4.8573 -1.4914 -0.2062 O 0 0 0 0 0 0 6.1112 -0.8345 -0.3083 C 0 0 0 0 0 0 2.5354 -2.7864 -0.0129 O 0 0 0 0 0 0 1.3235 -3.5168 0.1004 C 0 0 0 0 0 0 -6.1761 -1.0835 -2.5065 H 0 0 0 0 0 0 -4.5561 -1.7765 -2.6548 H 0 0 0 0 0 0 -5.7917 -2.6207 -1.7212 H 0 0 0 0 0 0 -6.4881 -1.7776 0.5344 H 0 0 0 0 0 0 -5.7956 -0.5368 2.5687 H 0 0 0 0 0 0 -3.8988 1.0653 2.4705 H 0 0 0 0 0 0 -3.3753 0.1945 -1.7180 H 0 0 0 0 0 0 -2.4674 2.3589 -0.5626 H 0 0 0 0 0 0 -2.3368 2.3419 1.1842 H 0 0 0 0 0 0 -1.1622 -0.0074 0.2421 H 0 0 0 0 0 0 0.3308 -1.1800 0.1274 H 0 0 0 0 0 0 4.6340 1.2548 -0.2306 H 0 0 0 0 0 0 1.4600 4.4977 -0.0435 H 0 0 0 0 0 0 6.1717 -0.2305 -1.2146 H 0 0 0 0 0 0 6.3029 -0.2046 0.5613 H 0 0 0 0 0 0 6.9044 -1.5804 -0.3561 H 0 0 0 0 0 0 0.8043 -3.2875 1.0319 H 0 0 0 0 0 0 0.6601 -3.3231 -0.7435 H 0 0 0 0 0 0 1.5475 -4.5835 0.1036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 19 2 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 34 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03815297 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -103.38 > 7.64627e-05 > 1 $$$$ ZINC03815342 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.2368 3.7202 0.2254 C 0 0 0 0 0 0 4.1762 2.6826 -0.0097 O 0 0 0 0 0 0 3.7451 1.3741 0.0209 C 0 0 0 0 0 0 2.4072 0.9971 0.2900 C 0 0 0 0 0 0 2.0387 -0.3665 0.3051 C 0 0 0 0 0 0 2.9997 -1.3668 0.0460 C 0 0 0 0 0 0 4.3261 -0.9847 -0.2191 C 0 0 0 0 0 0 4.7123 0.3758 -0.2341 C 0 0 0 0 0 0 6.0005 0.8002 -0.4889 O 0 0 0 0 0 0 6.9973 -0.1754 -0.7514 C 0 0 0 0 0 0 2.6693 -2.6667 0.0483 N 0 0 0 0 0 0 1.4057 -2.9761 0.3008 C 0 0 0 0 0 0 0.4211 -2.1279 0.5607 N 0 0 0 0 0 0 0.7319 -0.8176 0.5648 C 0 0 0 0 0 0 -0.2794 0.0423 0.8329 N 0 0 0 0 0 0 -1.5135 -0.4879 1.2619 N 0 0 0 0 0 0 -2.5928 -0.1221 0.5509 C 0 0 0 0 0 0 -2.9411 1.2392 0.4201 C 0 0 0 0 0 0 -4.0764 1.6092 -0.3268 C 0 0 0 0 0 0 -4.8678 0.6220 -0.9437 C 0 0 0 0 0 0 -4.5248 -0.7396 -0.8118 C 0 0 0 0 0 0 -3.3900 -1.1089 -0.0631 C 0 0 0 0 0 0 -5.4869 -1.9615 -1.5626 Cl 0 0 0 0 0 0 -5.9565 0.9905 -1.6598 F 0 0 0 0 0 0 2.4407 3.7148 -0.5203 H 0 0 0 0 0 0 2.8025 3.6471 1.2232 H 0 0 0 0 0 0 3.7431 4.6831 0.1577 H 0 0 0 0 0 0 1.6587 1.7464 0.4809 H 0 0 0 0 0 0 5.0294 -1.7766 -0.4104 H 0 0 0 0 0 0 7.1314 -0.8465 0.0981 H 0 0 0 0 0 0 6.7587 -0.7593 -1.6412 H 0 0 0 0 0 0 7.9496 0.3235 -0.9304 H 0 0 0 0 0 0 1.1533 -4.0263 0.2982 H 0 0 0 0 0 0 -0.0627 1.0069 1.0309 H 0 0 0 0 0 0 -1.4291 -1.4986 1.3725 H 0 0 0 0 0 0 -2.3435 2.0015 0.8969 H 0 0 0 0 0 0 -4.3458 2.6496 -0.4278 H 0 0 0 0 0 0 -3.1338 -2.1541 0.0259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 M END > ZINC03815342 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -95.439 > 9.36548e-05 > 1 $$$$ ZINC03815083 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.4790 0.7031 -1.2765 C 0 0 0 0 0 0 -4.2901 0.6052 -0.3425 C 0 0 0 0 0 0 -4.1636 1.5014 0.7385 C 0 0 0 0 0 0 -3.0609 1.4038 1.6085 C 0 0 0 0 0 0 -2.0817 0.4140 1.3993 C 0 0 0 0 0 0 -2.1972 -0.4814 0.3145 C 0 0 0 0 0 0 -3.3094 -0.3877 -0.5480 C 0 0 0 0 0 0 -1.2796 -1.4429 0.1091 N 0 0 0 0 0 0 0.0549 -1.4724 -0.0155 C 0 0 0 0 0 0 0.8624 -0.3377 0.1244 C 0 0 0 0 0 0 2.2377 -0.5371 -0.0400 C 0 0 0 0 0 0 2.7502 -1.7368 -0.3158 N 0 0 0 0 0 0 1.8852 -2.7382 -0.4311 C 0 0 0 0 0 0 0.5636 -2.6723 -0.3012 N 0 0 0 0 0 0 3.1254 0.4569 0.0620 N 0 0 0 0 0 0 2.8593 1.8813 0.0380 C 0 0 0 0 0 0 4.1705 2.6457 0.2356 C 0 0 0 0 0 0 5.0843 2.2209 -0.7587 O 0 0 0 0 0 0 -6.2813 0.0492 -0.9340 H 0 0 0 0 0 0 -5.8613 1.7235 -1.3175 H 0 0 0 0 0 0 -5.2031 0.4078 -2.2893 H 0 0 0 0 0 0 -4.9119 2.2626 0.9079 H 0 0 0 0 0 0 -2.9675 2.0854 2.4410 H 0 0 0 0 0 0 -1.2468 0.3408 2.0812 H 0 0 0 0 0 0 -3.4109 -1.0727 -1.3774 H 0 0 0 0 0 0 -1.6638 -2.3223 -0.1984 H 0 0 0 0 0 0 0.4441 0.6318 0.3354 H 0 0 0 0 0 0 2.2992 -3.7093 -0.6583 H 0 0 0 0 0 0 4.0623 0.2302 -0.2477 H 0 0 0 0 0 0 2.4016 2.1442 -0.9169 H 0 0 0 0 0 0 2.1498 2.1415 0.8244 H 0 0 0 0 0 0 4.0029 3.7207 0.1528 H 0 0 0 0 0 0 4.5864 2.4542 1.2264 H 0 0 0 0 0 0 5.8996 2.6862 -0.6446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03815083 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -137.185 > 6.59563e-05 > 1 $$$$ ZINC03815293 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 3.5368 2.1096 -0.6976 C 0 0 0 0 0 0 2.1309 2.0612 -0.6206 C 0 0 0 0 0 0 1.4852 0.9217 -0.0962 C 0 0 0 0 0 0 2.2630 -0.1649 0.3620 C 0 0 0 0 0 0 3.6686 -0.1172 0.2853 C 0 0 0 0 0 0 4.3061 1.0201 -0.2454 C 0 0 0 0 0 0 4.6117 -1.4491 0.8450 Cl 0 0 0 0 0 0 0.1399 0.9067 -0.0215 N 0 0 0 0 0 0 -0.8317 -0.0926 -0.2066 C 0 0 0 0 0 0 -2.2509 0.0809 -0.0312 C 0 0 0 0 0 0 -3.2093 1.0420 0.3491 C 0 0 0 0 0 0 -4.5118 0.7303 0.3301 N 0 0 0 0 0 0 -4.8795 -0.4971 -0.0362 C 0 0 0 0 0 0 -4.1123 -1.5226 -0.3954 N 0 0 0 0 0 0 -2.8034 -1.1744 -0.3777 C 0 0 0 0 0 0 -1.7129 -1.9614 -0.6850 N 0 0 0 0 0 0 -0.5248 -1.3134 -0.5769 N 0 0 0 0 0 0 -2.9245 2.2846 0.7491 N 0 0 0 0 0 0 4.0252 2.9824 -1.1054 H 0 0 0 0 0 0 1.5564 2.9042 -0.9766 H 0 0 0 0 0 0 1.7885 -1.0423 0.7755 H 0 0 0 0 0 0 5.3843 1.0540 -0.3036 H 0 0 0 0 0 0 -0.2615 1.8308 -0.0461 H 0 0 0 0 0 0 -5.9425 -0.6879 -0.0291 H 0 0 0 0 0 0 -1.7560 -2.9278 -0.9694 H 0 0 0 0 0 0 -3.7071 2.7858 1.1418 H 0 0 0 0 0 0 -2.0511 2.4244 1.2311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC03815293 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -80.6415 > 0.000107459 > 1 $$$$ ZINC03815310 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.5102 1.8443 0.8845 C 0 0 0 0 0 0 2.1555 1.4609 0.8411 C 0 0 0 0 0 0 1.7803 0.2274 0.2650 C 0 0 0 0 0 0 2.7786 -0.6230 -0.2561 C 0 0 0 0 0 0 4.1340 -0.2399 -0.2132 C 0 0 0 0 0 0 4.5006 0.9940 0.3564 C 0 0 0 0 0 0 5.3461 -1.2850 -0.8570 Cl 0 0 0 0 0 0 0.4912 -0.1638 0.2273 N 0 0 0 0 0 0 -0.7226 0.5088 0.0015 C 0 0 0 0 0 0 -2.0303 -0.0940 0.0457 C 0 0 0 0 0 0 -2.6770 -1.3222 0.3001 C 0 0 0 0 0 0 -4.0131 -1.4110 0.1797 N 0 0 0 0 0 0 -4.6951 -0.3253 -0.1567 C 0 0 0 0 0 0 -4.2661 0.8973 -0.4139 N 0 0 0 0 0 0 -2.9145 0.9584 -0.2950 C 0 0 0 0 0 0 -2.0956 2.0549 -0.4741 N 0 0 0 0 0 0 -0.7773 1.7873 -0.2897 N 0 0 0 0 0 0 -6.0385 -0.4880 -0.2482 N 0 0 0 0 0 0 -2.0525 -2.4474 0.6677 N 0 0 0 0 0 0 3.7872 2.7913 1.3236 H 0 0 0 0 0 0 1.4059 2.1211 1.2535 H 0 0 0 0 0 0 2.5183 -1.5719 -0.7006 H 0 0 0 0 0 0 5.5403 1.2856 0.3878 H 0 0 0 0 0 0 0.3904 -1.1621 0.1308 H 0 0 0 0 0 0 -2.4107 2.9803 -0.7207 H 0 0 0 0 0 0 -6.5524 0.2356 -0.7216 H 0 0 0 0 0 0 -6.3775 -1.4342 -0.2945 H 0 0 0 0 0 0 -1.2123 -2.3513 1.2152 H 0 0 0 0 0 0 -2.6690 -3.1862 0.9717 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03815310 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -109.754 > 0.000101313 > 1 $$$$ ZINC03815326 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -5.3169 1.0258 -0.0001 C 0 0 0 0 0 0 -4.3890 1.9175 -0.5712 C 0 0 0 0 0 0 -3.0095 1.6394 -0.5053 C 0 0 0 0 0 0 -2.5469 0.4654 0.1264 C 0 0 0 0 0 0 -3.4825 -0.4207 0.7041 C 0 0 0 0 0 0 -4.8618 -0.1434 0.6386 C 0 0 0 0 0 0 -1.2203 0.2405 0.1898 N 0 0 0 0 0 0 -0.4082 -0.8284 0.0829 C 0 0 0 0 0 0 0.9926 -0.6734 0.0151 C 0 0 0 0 0 0 1.9483 0.4057 0.0396 C 0 0 0 0 0 0 3.1850 -0.1700 -0.0837 C 0 0 0 0 0 0 3.0443 -1.5443 -0.1676 N 0 0 0 0 0 0 1.7119 -1.8895 -0.1134 C 0 0 0 0 0 0 1.2041 -3.1423 -0.1737 N 0 0 0 0 0 0 -0.1257 -3.1170 -0.0980 C 0 0 0 0 0 0 -0.9346 -2.0661 0.0221 N 0 0 0 0 0 0 4.4883 0.5567 -0.0994 C 0 0 0 0 0 0 4.2754 2.0740 -0.2819 C 0 0 0 0 0 0 3.0667 2.6057 0.5229 C 0 0 0 0 0 0 1.7463 1.8882 0.1642 C 0 0 0 0 0 0 -6.3753 1.2375 -0.0511 H 0 0 0 0 0 0 -4.7348 2.8152 -1.0618 H 0 0 0 0 0 0 -2.3133 2.3337 -0.9519 H 0 0 0 0 0 0 -3.1477 -1.3194 1.2013 H 0 0 0 0 0 0 -5.5681 -0.8310 1.0798 H 0 0 0 0 0 0 -0.6715 1.0803 0.1100 H 0 0 0 0 0 0 3.8006 -2.2026 -0.2561 H 0 0 0 0 0 0 -0.6149 -4.0791 -0.1401 H 0 0 0 0 0 0 5.1363 0.1713 -0.8874 H 0 0 0 0 0 0 5.0031 0.3778 0.8453 H 0 0 0 0 0 0 4.0897 2.2747 -1.3379 H 0 0 0 0 0 0 5.1852 2.6162 -0.0232 H 0 0 0 0 0 0 2.9560 3.6820 0.3865 H 0 0 0 0 0 0 3.2707 2.4540 1.5839 H 0 0 0 0 0 0 1.3702 2.2828 -0.7806 H 0 0 0 0 0 0 0.9914 2.1169 0.9176 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03815326 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -66.9987 > 9.34131e-05 > 1 $$$$ ZINC03815341 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -3.9448 -2.2278 0.7343 C 0 0 0 0 0 0 -2.5863 -1.8771 0.6091 C 0 0 0 0 0 0 -2.2183 -0.6411 0.0363 C 0 0 0 0 0 0 -3.2297 0.2342 -0.4221 C 0 0 0 0 0 0 -4.5899 -0.1154 -0.2948 C 0 0 0 0 0 0 -4.9465 -1.3474 0.2834 C 0 0 0 0 0 0 -5.5677 0.7311 -0.7297 O 0 0 0 0 0 0 -0.9078 -0.3463 -0.0848 N 0 0 0 0 0 0 -0.1422 0.7550 0.0378 C 0 0 0 0 0 0 1.2657 0.6648 0.0448 C 0 0 0 0 0 0 2.2684 -0.3653 -0.0641 C 0 0 0 0 0 0 3.4811 0.2634 0.0373 C 0 0 0 0 0 0 3.2805 1.6246 0.1873 N 0 0 0 0 0 0 1.9326 1.9073 0.1996 C 0 0 0 0 0 0 1.3694 3.1303 0.3348 N 0 0 0 0 0 0 0.0404 3.0445 0.3094 C 0 0 0 0 0 0 -0.7237 1.9621 0.1723 N 0 0 0 0 0 0 4.8163 -0.3999 -0.0287 C 0 0 0 0 0 0 4.6815 -1.9320 0.0947 C 0 0 0 0 0 0 3.4674 -2.4866 -0.6862 C 0 0 0 0 0 0 2.1307 -1.8493 -0.2461 C 0 0 0 0 0 0 -4.2204 -3.1727 1.1782 H 0 0 0 0 0 0 -1.8332 -2.5650 0.9646 H 0 0 0 0 0 0 -2.9569 1.1760 -0.8738 H 0 0 0 0 0 0 -5.9887 -1.6154 0.3806 H 0 0 0 0 0 0 -5.2267 1.5500 -1.0555 H 0 0 0 0 0 0 -0.3145 -1.1598 -0.0726 H 0 0 0 0 0 0 4.0089 2.3136 0.2765 H 0 0 0 0 0 0 -0.4903 3.9795 0.4128 H 0 0 0 0 0 0 5.2840 -0.1567 -0.9835 H 0 0 0 0 0 0 5.4768 -0.0175 0.7503 H 0 0 0 0 0 0 4.5479 -2.1859 1.1471 H 0 0 0 0 0 0 5.6043 -2.4185 -0.2221 H 0 0 0 0 0 0 3.4125 -3.5718 -0.5932 H 0 0 0 0 0 0 3.6215 -2.2807 -1.7464 H 0 0 0 0 0 0 1.8119 -2.3012 0.6941 H 0 0 0 0 0 0 1.3577 -2.0824 -0.9795 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 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 M END > ZINC03815341 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -63.5031 > 7.53242e-05 > 1 $$$$ ZINC03815394 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 5.0024 -2.4711 -0.8733 C 0 0 0 0 0 0 4.3456 -1.2492 -0.2643 C 0 0 0 0 0 0 5.1372 -0.2228 0.2896 C 0 0 0 0 0 0 4.5231 0.9122 0.8517 C 0 0 0 0 0 0 3.1197 1.0259 0.8592 C 0 0 0 0 0 0 2.3183 0.0082 0.2981 C 0 0 0 0 0 0 2.9399 -1.1309 -0.2569 C 0 0 0 0 0 0 0.9729 0.0754 0.3067 N 0 0 0 0 0 0 0.0445 1.0324 0.1181 C 0 0 0 0 0 0 -1.3235 0.7056 0.0056 C 0 0 0 0 0 0 -2.1433 -0.4796 0.0464 C 0 0 0 0 0 0 -3.4336 -0.0645 -0.1505 C 0 0 0 0 0 0 -3.4550 1.3119 -0.2952 N 0 0 0 0 0 0 -2.1770 1.8185 -0.2080 C 0 0 0 0 0 0 -1.8209 3.1200 -0.3097 N 0 0 0 0 0 0 -0.5020 3.2597 -0.1832 C 0 0 0 0 0 0 0.4210 2.3212 0.0175 N 0 0 0 0 0 0 -4.6386 -0.9443 -0.1798 C 0 0 0 0 0 0 -4.2377 -2.4309 -0.2812 C 0 0 0 0 0 0 -3.0096 -2.7764 0.5927 C 0 0 0 0 0 0 -1.7706 -1.9197 0.2496 C 0 0 0 0 0 0 5.1449 -2.3259 -1.9444 H 0 0 0 0 0 0 5.9759 -2.6588 -0.4195 H 0 0 0 0 0 0 4.3862 -3.3583 -0.7248 H 0 0 0 0 0 0 6.2151 -0.2996 0.2860 H 0 0 0 0 0 0 5.1262 1.6996 1.2785 H 0 0 0 0 0 0 2.6628 1.9007 1.2983 H 0 0 0 0 0 0 2.3411 -1.9189 -0.6891 H 0 0 0 0 0 0 0.5324 -0.8274 0.2491 H 0 0 0 0 0 0 -4.2800 1.8689 -0.4434 H 0 0 0 0 0 0 -0.1301 4.2714 -0.2533 H 0 0 0 0 0 0 -5.2109 -0.7887 0.7354 H 0 0 0 0 0 0 -5.2938 -0.6749 -1.0090 H 0 0 0 0 0 0 -3.9842 -2.6528 -1.3187 H 0 0 0 0 0 0 -5.0862 -3.0681 -0.0310 H 0 0 0 0 0 0 -2.7650 -3.8361 0.5123 H 0 0 0 0 0 0 -3.2756 -2.6050 1.6368 H 0 0 0 0 0 0 -1.3095 -2.3060 -0.6604 H 0 0 0 0 0 0 -1.0268 -2.0221 1.0408 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03815394 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -66.413 > 7.71578e-05 > 1 $$$$ ZINC03815277 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -6.4971 -0.9223 0.0216 C 0 0 0 0 0 0 -5.0011 -0.6945 -0.0394 C 0 0 0 0 0 0 -4.4849 0.4551 -0.6703 C 0 0 0 0 0 0 -3.0939 0.6666 -0.7281 C 0 0 0 0 0 0 -2.2041 -0.2658 -0.1522 C 0 0 0 0 0 0 -2.7250 -1.4199 0.4696 C 0 0 0 0 0 0 -4.1160 -1.6330 0.5282 C 0 0 0 0 0 0 -0.8678 -0.1044 -0.2087 N 0 0 0 0 0 0 -0.0054 0.9235 -0.0949 C 0 0 0 0 0 0 1.3858 0.7000 -0.0192 C 0 0 0 0 0 0 2.2876 -0.4246 -0.0404 C 0 0 0 0 0 0 3.5503 0.0896 0.0913 C 0 0 0 0 0 0 3.4766 1.4691 0.1771 N 0 0 0 0 0 0 2.1630 1.8792 0.1159 C 0 0 0 0 0 0 1.7169 3.1553 0.1758 N 0 0 0 0 0 0 0.3879 3.1952 0.0923 C 0 0 0 0 0 0 -0.4707 2.1855 -0.0347 N 0 0 0 0 0 0 4.8163 -0.7001 0.1132 C 0 0 0 0 0 0 4.5281 -2.2055 0.2915 C 0 0 0 0 0 0 3.2996 -2.6759 -0.5214 C 0 0 0 0 0 0 2.0139 -1.8951 -0.1691 C 0 0 0 0 0 0 -6.8303 -1.4705 -0.8598 H 0 0 0 0 0 0 -6.7685 -1.4968 0.9078 H 0 0 0 0 0 0 -7.0332 0.0264 0.0597 H 0 0 0 0 0 0 -5.1493 1.1817 -1.1141 H 0 0 0 0 0 0 -2.7148 1.5509 -1.2190 H 0 0 0 0 0 0 -2.0649 -2.1497 0.9140 H 0 0 0 0 0 0 -4.4986 -2.5198 1.0118 H 0 0 0 0 0 0 -0.3613 -0.9702 -0.1286 H 0 0 0 0 0 0 4.2635 2.0893 0.2715 H 0 0 0 0 0 0 -0.0539 4.1800 0.1334 H 0 0 0 0 0 0 5.4777 -0.3483 0.9056 H 0 0 0 0 0 0 5.3447 -0.5451 -0.8282 H 0 0 0 0 0 0 4.3265 -2.3985 1.3460 H 0 0 0 0 0 0 5.4118 -2.7913 0.0372 H 0 0 0 0 0 0 3.1355 -3.7457 -0.3877 H 0 0 0 0 0 0 3.5171 -2.5327 -1.5809 H 0 0 0 0 0 0 1.6132 -2.2724 0.7727 H 0 0 0 0 0 0 1.2532 -2.0853 -0.9273 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03815277 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -68.9737 > 7.24534e-05 > 1 $$$$ ZINC03815156 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -3.1957 3.0183 -0.3801 C 0 0 0 0 0 0 -4.5412 2.7029 -0.1163 C 0 0 0 0 0 0 -4.9075 1.3747 0.1656 C 0 0 0 0 0 0 -3.9265 0.3645 0.1842 C 0 0 0 0 0 0 -2.5546 0.6638 -0.0781 C 0 0 0 0 0 0 -2.2139 2.0089 -0.3613 C 0 0 0 0 0 0 -1.8371 -0.5868 0.0247 C 0 0 0 0 0 0 -2.7964 -1.5788 0.3368 C 0 0 0 0 0 0 -4.0514 -0.9992 0.4321 N 0 0 0 0 0 0 -2.5398 -2.8970 0.5195 N 0 0 0 0 0 0 -1.2472 -3.1772 0.3722 C 0 0 0 0 0 0 -0.2472 -2.3523 0.0830 N 0 0 0 0 0 0 -0.5117 -1.0486 -0.0974 C 0 0 0 0 0 0 0.4992 -0.2048 -0.3757 N 0 0 0 0 0 0 1.8452 -0.2823 -0.4063 C 0 0 0 0 0 0 2.5123 -1.4049 -0.9460 C 0 0 0 0 0 0 3.9196 -1.4499 -0.9823 C 0 0 0 0 0 0 4.6728 -0.3693 -0.4850 C 0 0 0 0 0 0 4.0159 0.7562 0.0464 C 0 0 0 0 0 0 2.6080 0.8005 0.0825 C 0 0 0 0 0 0 4.9355 2.0842 0.6519 Cl 0 0 0 0 0 0 -2.9155 4.0386 -0.5989 H 0 0 0 0 0 0 -5.2921 3.4797 -0.1317 H 0 0 0 0 0 0 -5.9417 1.1355 0.3661 H 0 0 0 0 0 0 -1.1896 2.2770 -0.5708 H 0 0 0 0 0 0 -4.8996 -1.5001 0.6461 H 0 0 0 0 0 0 -0.9752 -4.2135 0.5054 H 0 0 0 0 0 0 0.1499 0.7382 -0.3585 H 0 0 0 0 0 0 1.9488 -2.2410 -1.3353 H 0 0 0 0 0 0 4.4191 -2.3152 -1.3926 H 0 0 0 0 0 0 5.7523 -0.4015 -0.5113 H 0 0 0 0 0 0 2.1258 1.6731 0.4973 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 M END > ZINC03815156 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -70.2757 > 9.13248e-05 > 1 $$$$ ZINC03815244 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.0183 2.0289 -1.1029 C 0 0 0 0 0 0 -1.6216 1.8634 -1.0238 C 0 0 0 0 0 0 -1.0697 0.6697 -0.5076 C 0 0 0 0 0 0 -1.9361 -0.3615 -0.0857 C 0 0 0 0 0 0 -3.3329 -0.1966 -0.1645 C 0 0 0 0 0 0 -3.8754 0.9984 -0.6720 C 0 0 0 0 0 0 -4.5588 -1.6798 0.4485 Br 0 0 0 0 0 0 0.2632 0.4780 -0.4370 N 0 0 0 0 0 0 1.3333 1.2237 -0.1009 C 0 0 0 0 0 0 2.6095 0.6410 0.0462 C 0 0 0 0 0 0 3.2056 -0.6657 -0.0780 C 0 0 0 0 0 0 4.5323 -0.5160 0.2281 C 0 0 0 0 0 0 4.7885 0.8128 0.5189 N 0 0 0 0 0 0 3.6305 1.5521 0.4207 C 0 0 0 0 0 0 3.5044 2.8812 0.6417 N 0 0 0 0 0 0 2.2437 3.2729 0.4640 C 0 0 0 0 0 0 1.1844 2.5436 0.1176 N 0 0 0 0 0 0 5.5564 -1.6015 0.2262 C 0 0 0 0 0 0 4.8914 -2.9916 0.1484 C 0 0 0 0 0 0 3.6858 -3.0204 -0.8194 C 0 0 0 0 0 0 2.5980 -1.9870 -0.4515 C 0 0 0 0 0 0 -3.4287 2.9478 -1.4946 H 0 0 0 0 0 0 -0.9755 2.6612 -1.3616 H 0 0 0 0 0 0 -1.5436 -1.2861 0.3099 H 0 0 0 0 0 0 -4.9471 1.1205 -0.7301 H 0 0 0 0 0 0 0.5336 -0.4923 -0.4483 H 0 0 0 0 0 0 5.6874 1.1909 0.7683 H 0 0 0 0 0 0 2.0539 4.3244 0.6227 H 0 0 0 0 0 0 6.2103 -1.4679 -0.6364 H 0 0 0 0 0 0 6.1893 -1.5374 1.1121 H 0 0 0 0 0 0 4.5306 -3.2608 1.1420 H 0 0 0 0 0 0 5.6285 -3.7474 -0.1240 H 0 0 0 0 0 0 3.2516 -4.0198 -0.8645 H 0 0 0 0 0 0 4.0504 -2.8028 -1.8244 H 0 0 0 0 0 0 2.0138 -2.3670 0.3877 H 0 0 0 0 0 0 1.9048 -1.8758 -1.2862 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815244 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -63.9905 > 6.23678e-05 > 1 $$$$ ZINC00020645 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 3.9757 1.4017 0.9756 C 0 0 0 0 0 0 2.5676 1.3907 0.9397 C 0 0 0 0 0 0 1.8736 0.2859 0.3981 C 0 0 0 0 0 0 2.6092 -0.8139 -0.0936 C 0 0 0 0 0 0 4.0178 -0.8039 -0.0582 C 0 0 0 0 0 0 4.7022 0.3041 0.4755 C 0 0 0 0 0 0 4.9047 -2.1526 -0.6671 Cl 0 0 0 0 0 0 0.5263 0.2410 0.3677 N 0 0 0 0 0 0 -0.4673 1.1102 0.1008 C 0 0 0 0 0 0 -1.8028 0.6731 -0.0244 C 0 0 0 0 0 0 -2.5315 -0.5673 0.0673 C 0 0 0 0 0 0 -3.8434 -0.2645 -0.1848 C 0 0 0 0 0 0 -3.9644 1.0956 -0.4115 N 0 0 0 0 0 0 -2.7312 1.7031 -0.3244 C 0 0 0 0 0 0 -2.4703 3.0199 -0.4949 N 0 0 0 0 0 0 -1.1699 3.2676 -0.3463 C 0 0 0 0 0 0 -0.1847 2.4154 -0.0682 N 0 0 0 0 0 0 -4.9775 -1.2344 -0.1909 C 0 0 0 0 0 0 -4.4634 -2.6892 -0.1941 C 0 0 0 0 0 0 -3.2382 -2.8887 0.7280 C 0 0 0 0 0 0 -2.0578 -1.9608 0.3642 C 0 0 0 0 0 0 4.4956 2.2539 1.3874 H 0 0 0 0 0 0 2.0229 2.2384 1.3306 H 0 0 0 0 0 0 2.1043 -1.6726 -0.5098 H 0 0 0 0 0 0 5.7821 0.3101 0.5013 H 0 0 0 0 0 0 0.1542 -0.6948 0.3490 H 0 0 0 0 0 0 -4.8248 1.5776 -0.6127 H 0 0 0 0 0 0 -0.8734 4.2990 -0.4682 H 0 0 0 0 0 0 -5.5860 -1.0709 0.6993 H 0 0 0 0 0 0 -5.6271 -1.0642 -1.0502 H 0 0 0 0 0 0 -4.1647 -2.9504 -1.2102 H 0 0 0 0 0 0 -5.2685 -3.3742 0.0732 H 0 0 0 0 0 0 -2.9126 -3.9295 0.7165 H 0 0 0 0 0 0 -3.5459 -2.6787 1.7535 H 0 0 0 0 0 0 -1.5441 -2.3626 -0.5102 H 0 0 0 0 0 0 -1.3311 -1.9609 1.1775 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00020645 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -64.1328 > 7.56829e-05 > 1 $$$$ ZINC03815402 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.5148 -0.4238 0.7352 C 0 0 0 0 0 0 -5.1331 -0.7285 0.8496 O 0 0 0 0 0 0 -4.2228 0.1647 0.3259 C 0 0 0 0 0 0 -4.5759 1.3893 -0.2932 C 0 0 0 0 0 0 -3.5767 2.2449 -0.7950 C 0 0 0 0 0 0 -2.2192 1.8905 -0.6872 C 0 0 0 0 0 0 -1.8500 0.6725 -0.0820 C 0 0 0 0 0 0 -2.8582 -0.1773 0.4257 C 0 0 0 0 0 0 -0.5403 0.3709 0.0240 N 0 0 0 0 0 0 0.2122 -0.7385 -0.1036 C 0 0 0 0 0 0 1.6213 -0.6709 -0.0748 C 0 0 0 0 0 0 2.6375 0.3399 0.0805 C 0 0 0 0 0 0 3.8421 -0.3066 -0.0043 C 0 0 0 0 0 0 3.6234 -1.6608 -0.1884 N 0 0 0 0 0 0 2.2716 -1.9210 -0.2394 C 0 0 0 0 0 0 1.6933 -3.1318 -0.4144 N 0 0 0 0 0 0 0.3653 -3.0247 -0.4188 C 0 0 0 0 0 0 -0.3834 -1.9324 -0.2804 N 0 0 0 0 0 0 5.1856 0.3329 0.1095 C 0 0 0 0 0 0 5.0785 1.8694 0.0168 C 0 0 0 0 0 0 3.8540 2.4269 0.7791 C 0 0 0 0 0 0 2.5188 1.8215 0.2917 C 0 0 0 0 0 0 -7.0983 -1.2295 1.1805 H 0 0 0 0 0 0 -6.7650 0.4961 1.2651 H 0 0 0 0 0 0 -6.8183 -0.3353 -0.3088 H 0 0 0 0 0 0 -5.6056 1.6957 -0.3940 H 0 0 0 0 0 0 -3.8529 3.1768 -1.2654 H 0 0 0 0 0 0 -1.4682 2.5592 -1.0813 H 0 0 0 0 0 0 -2.5898 -1.1092 0.9010 H 0 0 0 0 0 0 0.0590 1.1794 0.0227 H 0 0 0 0 0 0 4.3418 -2.3605 -0.2731 H 0 0 0 0 0 0 -0.1784 -3.9480 -0.5550 H 0 0 0 0 0 0 5.6250 0.0612 1.0701 H 0 0 0 0 0 0 5.8593 -0.0435 -0.6610 H 0 0 0 0 0 0 4.9756 2.1481 -1.0328 H 0 0 0 0 0 0 6.0007 2.3334 0.3673 H 0 0 0 0 0 0 3.8187 3.5146 0.7090 H 0 0 0 0 0 0 3.9777 2.1953 1.8381 H 0 0 0 0 0 0 2.2310 2.2988 -0.6459 H 0 0 0 0 0 0 1.7311 2.0509 1.0104 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 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03815402 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -60.384 > 0.000101453 > 1 $$$$ ZINC03815336 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.7844 -2.7171 0.9758 C 0 0 0 0 0 0 -3.8690 -1.9120 0.5776 C 0 0 0 0 0 0 -3.6395 -0.6455 -0.0021 C 0 0 0 0 0 0 -2.3145 -0.1905 -0.1668 C 0 0 0 0 0 0 -1.2217 -0.9873 0.2388 C 0 0 0 0 0 0 -1.4650 -2.2571 0.8025 C 0 0 0 0 0 0 0.0526 -0.5803 0.0768 N 0 0 0 0 0 0 0.7227 0.5784 0.2266 C 0 0 0 0 0 0 2.1292 0.6271 0.1306 C 0 0 0 0 0 0 3.2132 -0.2890 -0.1222 C 0 0 0 0 0 0 4.3656 0.4490 -0.0589 C 0 0 0 0 0 0 4.0495 1.7706 0.2042 N 0 0 0 0 0 0 2.6858 1.9169 0.3297 C 0 0 0 0 0 0 2.0216 3.0661 0.5926 N 0 0 0 0 0 0 0.7082 2.8516 0.6515 C 0 0 0 0 0 0 0.0422 1.7090 0.4909 N 0 0 0 0 0 0 5.7485 -0.0722 -0.2661 C 0 0 0 0 0 0 5.7685 -1.6150 -0.2480 C 0 0 0 0 0 0 4.5561 -2.2338 -0.9818 C 0 0 0 0 0 0 3.2027 -1.7637 -0.4035 C 0 0 0 0 0 0 -4.8070 0.2300 -0.4324 C 0 0 0 0 0 0 -5.8693 -0.5153 -0.7415 F 0 0 0 0 0 0 -5.1364 1.0485 0.5657 F 0 0 0 0 0 0 -4.4851 0.9600 -1.5008 F 0 0 0 0 0 0 -2.9646 -3.6863 1.4172 H 0 0 0 0 0 0 -4.8813 -2.2634 0.7159 H 0 0 0 0 0 0 -2.1462 0.7817 -0.6065 H 0 0 0 0 0 0 -0.6443 -2.8851 1.1182 H 0 0 0 0 0 0 0.7148 -1.3363 0.0092 H 0 0 0 0 0 0 4.7141 2.5216 0.2921 H 0 0 0 0 0 0 0.1008 3.7202 0.8594 H 0 0 0 0 0 0 6.1172 0.2800 -1.2302 H 0 0 0 0 0 0 6.4273 0.3208 0.4916 H 0 0 0 0 0 0 5.7404 -1.9511 0.7893 H 0 0 0 0 0 0 6.7062 -1.9846 -0.6636 H 0 0 0 0 0 0 4.6111 -3.3228 -0.9664 H 0 0 0 0 0 0 4.6086 -1.9424 -2.0319 H 0 0 0 0 0 0 3.0012 -2.3071 0.5205 H 0 0 0 0 0 0 2.4014 -2.0229 -1.0966 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 30 1 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 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 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 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC03815336 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -65.4802 > 8.82891e-05 > 1 $$$$ ZINC00023489 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.6352 1.7462 -1.1100 C 0 0 0 0 0 0 -2.2665 1.4230 -1.0284 C 0 0 0 0 0 0 -1.8553 0.1904 -0.4703 C 0 0 0 0 0 0 -2.8356 -0.7198 -0.0100 C 0 0 0 0 0 0 -4.2033 -0.3950 -0.0928 C 0 0 0 0 0 0 -4.6035 0.8375 -0.6417 C 0 0 0 0 0 0 -5.3881 -1.5104 0.4777 Cl 0 0 0 0 0 0 -0.4187 -0.1667 -0.4049 C 0 0 0 0 0 0 -0.0260 -1.4158 -0.7359 C 0 0 0 0 0 0 1.2572 -1.8933 -0.6742 O 0 0 0 0 0 0 2.2649 -1.0675 -0.2397 C 0 0 0 0 0 0 3.5749 -1.5852 -0.2174 C 0 0 0 0 0 0 4.6486 -0.7916 0.2219 C 0 0 0 0 0 0 4.4113 0.5301 0.6434 C 0 0 0 0 0 0 3.1063 1.0623 0.6271 C 0 0 0 0 0 0 2.0170 0.2618 0.1809 C 0 0 0 0 0 0 0.6114 0.7596 0.1300 C 0 0 0 0 0 0 0.3213 1.8967 0.5161 O 0 0 0 0 0 0 2.9481 2.3540 1.0512 O 0 0 0 0 0 0 5.9105 -1.3117 0.2359 O 0 0 0 0 0 0 -3.9423 2.6921 -1.5324 H 0 0 0 0 0 0 -1.5359 2.1305 -1.3957 H 0 0 0 0 0 0 -2.5501 -1.6686 0.4202 H 0 0 0 0 0 0 -5.6536 1.0838 -0.7030 H 0 0 0 0 0 0 -0.7020 -2.1746 -1.1020 H 0 0 0 0 0 0 3.7557 -2.6006 -0.5395 H 0 0 0 0 0 0 5.2263 1.1518 0.9845 H 0 0 0 0 0 0 2.0354 2.6295 1.0286 H 0 0 0 0 0 0 6.5691 -0.7100 0.5485 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00023489 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 32.7257 > 0.000122582 > 1 $$$$ ZINC00007342 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.6202 1.5819 -1.3650 C 0 0 0 0 0 0 -2.2490 1.2663 -1.2958 C 0 0 0 0 0 0 -1.8066 0.1697 -0.5205 C 0 0 0 0 0 0 -2.7583 -0.6154 0.1708 C 0 0 0 0 0 0 -4.1285 -0.2991 0.1001 C 0 0 0 0 0 0 -4.5598 0.7996 -0.6666 C 0 0 0 0 0 0 -5.2789 -1.2603 0.9526 Cl 0 0 0 0 0 0 -0.3690 -0.1836 -0.4631 C 0 0 0 0 0 0 0.0122 -1.4786 -0.5381 C 0 0 0 0 0 0 1.3204 -1.9209 -0.4420 N 0 0 0 0 0 0 2.3516 -1.0779 -0.2388 C 0 0 0 0 0 0 3.6612 -1.5936 -0.1577 C 0 0 0 0 0 0 4.7507 -0.7308 0.0561 C 0 0 0 0 0 0 4.5303 0.6530 0.1902 C 0 0 0 0 0 0 3.2264 1.1831 0.1121 C 0 0 0 0 0 0 2.1161 0.3182 -0.1056 C 0 0 0 0 0 0 0.7020 0.8263 -0.2003 C 0 0 0 0 0 0 0.4427 2.0277 -0.0654 O 0 0 0 0 0 0 3.0910 2.5382 0.2535 O 0 0 0 0 0 0 6.0132 -1.2455 0.1319 O 0 0 0 0 0 0 -3.9508 2.4245 -1.9549 H 0 0 0 0 0 0 -1.5397 1.8734 -1.8410 H 0 0 0 0 0 0 -2.4455 -1.4588 0.7688 H 0 0 0 0 0 0 -5.6118 1.0400 -0.7182 H 0 0 0 0 0 0 -0.7003 -2.2767 -0.6940 H 0 0 0 0 0 0 1.5209 -2.9103 -0.5254 H 0 0 0 0 0 0 3.8429 -2.6537 -0.2584 H 0 0 0 0 0 0 5.3589 1.3264 0.3555 H 0 0 0 0 0 0 2.1781 2.8114 0.2051 H 0 0 0 0 0 0 6.6835 -0.5951 0.2794 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00007342 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 49.0755 > 0.000156356 > 1 $$$$ ZINC03815231 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.9145 3.0766 -0.6435 C 0 0 0 0 0 0 -2.8007 2.2482 -0.3448 O 0 0 0 0 0 0 -2.9811 0.8855 -0.2012 C 0 0 0 0 0 0 -4.2674 0.2888 -0.2867 C 0 0 0 0 0 0 -4.4359 -1.0987 -0.1319 C 0 0 0 0 0 0 -3.3212 -1.9141 0.1131 C 0 0 0 0 0 0 -2.0364 -1.3467 0.2032 C 0 0 0 0 0 0 -1.8465 0.0551 0.0455 C 0 0 0 0 0 0 -0.4406 0.6046 0.1474 C 0 0 0 0 0 0 -0.1738 1.7966 -0.0240 O 0 0 0 0 0 0 0.6479 -0.3726 0.4652 C 0 0 0 0 0 0 0.3031 -1.6752 0.5614 C 0 0 0 0 0 0 -0.9870 -2.1560 0.4412 N 0 0 0 0 0 0 2.0750 0.0178 0.5555 C 0 0 0 0 0 0 2.4681 1.1400 1.3205 C 0 0 0 0 0 0 3.8286 1.4907 1.4232 C 0 0 0 0 0 0 4.8071 0.7181 0.7688 C 0 0 0 0 0 0 4.4250 -0.4056 0.0123 C 0 0 0 0 0 0 3.0655 -0.7568 -0.0920 C 0 0 0 0 0 0 5.6231 -1.3551 -0.7863 Cl 0 0 0 0 0 0 -5.6762 -1.6643 -0.2157 O 0 0 0 0 0 0 -4.3855 2.7901 -1.5846 H 0 0 0 0 0 0 -3.5740 4.1068 -0.7477 H 0 0 0 0 0 0 -4.6543 3.0555 0.1577 H 0 0 0 0 0 0 -5.1453 0.8872 -0.4703 H 0 0 0 0 0 0 -3.4635 -2.9783 0.2318 H 0 0 0 0 0 0 1.0333 -2.4479 0.7572 H 0 0 0 0 0 0 -1.1609 -3.1482 0.5422 H 0 0 0 0 0 0 1.7271 1.7410 1.8291 H 0 0 0 0 0 0 4.1202 2.3538 2.0039 H 0 0 0 0 0 0 5.8508 0.9857 0.8457 H 0 0 0 0 0 0 2.7902 -1.6186 -0.6818 H 0 0 0 0 0 0 -6.3753 -1.0512 -0.3843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03815231 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 48.8614 > 6.0186e-05 > 1 $$$$ ZINC03815295 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.2120 3.4903 0.2865 C 0 0 0 0 0 0 1.0022 2.0425 0.2592 N 0 0 0 0 0 0 -0.2910 1.5738 0.4516 C 0 0 0 0 0 0 -0.6750 0.2818 0.4421 C 0 0 0 0 0 0 0.3674 -0.7359 0.1384 C 0 0 0 0 0 0 0.0528 -1.9227 0.0198 O 0 0 0 0 0 0 1.7843 -0.2383 -0.0169 C 0 0 0 0 0 0 2.0284 1.1678 0.0526 C 0 0 0 0 0 0 3.3534 1.6448 -0.0972 C 0 0 0 0 0 0 4.4218 0.7630 -0.3079 C 0 0 0 0 0 0 4.1851 -0.6182 -0.3714 C 0 0 0 0 0 0 2.8740 -1.1387 -0.2275 C 0 0 0 0 0 0 2.6303 -2.4987 -0.2771 O 0 0 0 0 0 0 3.6913 -3.3958 -0.5706 C 0 0 0 0 0 0 5.6865 1.2599 -0.4465 O 0 0 0 0 0 0 -2.1078 -0.0615 0.6061 C 0 0 0 0 0 0 -2.5015 -1.1215 1.4548 C 0 0 0 0 0 0 -3.8659 -1.4269 1.6266 C 0 0 0 0 0 0 -4.8472 -0.6703 0.9577 C 0 0 0 0 0 0 -4.4640 0.3918 0.1173 C 0 0 0 0 0 0 -3.1006 0.6975 -0.0561 C 0 0 0 0 0 0 -5.6654 1.3216 -0.6993 Cl 0 0 0 0 0 0 1.6593 3.8312 -0.6482 H 0 0 0 0 0 0 0.2824 4.0449 0.4187 H 0 0 0 0 0 0 1.8740 3.7659 1.1085 H 0 0 0 0 0 0 -1.0174 2.3521 0.6376 H 0 0 0 0 0 0 3.5847 2.6974 -0.0515 H 0 0 0 0 0 0 5.0295 -1.2698 -0.5286 H 0 0 0 0 0 0 3.2970 -4.4111 -0.6126 H 0 0 0 0 0 0 4.4584 -3.3742 0.2042 H 0 0 0 0 0 0 4.1427 -3.1792 -1.5397 H 0 0 0 0 0 0 6.3514 0.6030 -0.5859 H 0 0 0 0 0 0 -1.7578 -1.7096 1.9746 H 0 0 0 0 0 0 -4.1586 -2.2429 2.2713 H 0 0 0 0 0 0 -5.8940 -0.9032 1.0875 H 0 0 0 0 0 0 -2.8242 1.5117 -0.7097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815295 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 44.3396 > 7.8187e-05 > 1 $$$$ ZINC03815257 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.3783 -5.0043 -0.6605 C 0 0 0 0 0 0 0.7962 -3.7511 -0.3332 O 0 0 0 0 0 0 1.6049 -2.6477 -0.1326 C 0 0 0 0 0 0 3.0153 -2.7371 -0.2428 C 0 0 0 0 0 0 3.8239 -1.6084 -0.0469 C 0 0 0 0 0 0 3.2367 -0.3741 0.2605 C 0 0 0 0 0 0 1.8315 -0.2376 0.3823 C 0 0 0 0 0 0 1.0073 -1.3895 0.1879 C 0 0 0 0 0 0 -0.4891 -1.2413 0.3194 C 0 0 0 0 0 0 -1.2704 -2.1942 0.2663 O 0 0 0 0 0 0 -1.0127 0.1332 0.5350 C 0 0 0 0 0 0 -0.1086 1.1133 0.7275 C 0 0 0 0 0 0 1.2738 0.9725 0.6848 N 0 0 0 0 0 0 2.0727 2.1869 0.9096 C 0 0 0 0 0 0 2.5172 2.9107 -0.3709 C 0 0 0 0 0 0 2.1840 2.5356 -1.4960 O 0 0 0 0 0 0 3.2930 3.9696 -0.1094 O 0 0 0 0 0 0 3.7907 4.7378 -1.1911 C 0 0 0 0 0 0 -2.4589 0.4283 0.6645 C 0 0 0 0 0 0 -2.9270 1.2422 1.7222 C 0 0 0 0 0 0 -4.2985 1.5442 1.8332 C 0 0 0 0 0 0 -5.2098 1.0414 0.8847 C 0 0 0 0 0 0 -4.7504 0.2371 -0.1754 C 0 0 0 0 0 0 -3.3801 -0.0661 -0.2872 C 0 0 0 0 0 0 -5.8677 -0.3709 -1.3402 Cl 0 0 0 0 0 0 5.1826 -1.6979 -0.1543 O 0 0 0 0 0 0 0.5862 -5.7433 -0.7816 H 0 0 0 0 0 0 2.0380 -5.3582 0.1326 H 0 0 0 0 0 0 1.9283 -4.9564 -1.6012 H 0 0 0 0 0 0 3.4984 -3.6709 -0.4811 H 0 0 0 0 0 0 3.9046 0.4621 0.3884 H 0 0 0 0 0 0 -0.4407 2.1255 0.9110 H 0 0 0 0 0 0 1.4984 2.8984 1.5031 H 0 0 0 0 0 0 2.9485 1.9595 1.5166 H 0 0 0 0 0 0 4.4086 4.1262 -1.8501 H 0 0 0 0 0 0 2.9729 5.1609 -1.7761 H 0 0 0 0 0 0 4.4016 5.5585 -0.8156 H 0 0 0 0 0 0 -2.2389 1.6290 2.4603 H 0 0 0 0 0 0 -4.6526 2.1604 2.6469 H 0 0 0 0 0 0 -6.2620 1.2709 0.9672 H 0 0 0 0 0 0 -3.0418 -0.6837 -1.1069 H 0 0 0 0 0 0 5.4984 -2.5558 -0.3938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 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 30 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03815257 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 46.9931 > 5.33677e-05 > 1 $$$$ ZINC03815345 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.4095 -2.8625 -0.7764 C 0 0 0 0 0 0 -4.3392 -1.7209 0.2585 C 0 0 0 0 0 0 -5.2425 -2.0791 1.4520 C 0 0 0 0 0 0 -4.8359 -0.3969 -0.3591 C 0 0 0 0 0 0 -2.9749 -1.5713 0.7806 N 0 0 0 0 0 0 -1.8555 -1.2503 0.1075 C 0 0 0 0 0 0 -1.8274 -1.0562 -1.1037 O 0 0 0 0 0 0 -0.7902 -1.1450 0.9146 N 0 0 0 0 0 0 0.5529 -0.8729 0.5463 C 0 0 0 0 0 0 0.9077 0.3221 -0.1379 C 0 0 0 0 0 0 2.2697 0.5213 -0.4179 C 0 0 0 0 0 0 3.2007 -0.4349 0.0096 C 0 0 0 0 0 0 4.5700 -0.2957 -0.2482 C 0 0 0 0 0 0 5.4541 -1.2079 0.1741 N 0 0 0 0 0 0 4.9482 -2.2227 0.8400 C 0 0 0 0 0 0 3.6862 -2.4591 1.1326 N 0 0 0 0 0 0 2.7887 -1.5534 0.7092 C 0 0 0 0 0 0 1.4855 -1.7450 0.9855 N 0 0 0 0 0 0 5.8466 -3.1428 1.2787 N 0 0 0 0 0 0 -0.0627 1.3584 -0.5527 C 0 0 0 0 0 0 -0.7472 2.1427 0.4102 C 0 0 0 0 0 0 -1.6918 3.1075 0.0109 C 0 0 0 0 0 0 -1.9653 3.3109 -1.3530 C 0 0 0 0 0 0 -1.2827 2.5508 -2.3187 C 0 0 0 0 0 0 -0.3365 1.5849 -1.9261 C 0 0 0 0 0 0 0.4807 0.6893 -3.1598 Cl 0 0 0 0 0 0 -0.4367 1.9505 2.1008 Cl 0 0 0 0 0 0 -4.0356 -3.8011 -0.3662 H 0 0 0 0 0 0 -5.4343 -3.0345 -1.1069 H 0 0 0 0 0 0 -3.8232 -2.6395 -1.6689 H 0 0 0 0 0 0 -5.2309 -1.2996 2.2151 H 0 0 0 0 0 0 -6.2795 -2.2061 1.1377 H 0 0 0 0 0 0 -4.9337 -3.0123 1.9252 H 0 0 0 0 0 0 -4.2596 -0.1186 -1.2426 H 0 0 0 0 0 0 -5.8774 -0.4735 -0.6730 H 0 0 0 0 0 0 -4.7666 0.4288 0.3497 H 0 0 0 0 0 0 -2.8873 -1.7091 1.7731 H 0 0 0 0 0 0 -0.8986 -1.4639 1.8599 H 0 0 0 0 0 0 2.5911 1.4036 -0.9525 H 0 0 0 0 0 0 4.9633 0.5507 -0.7920 H 0 0 0 0 0 0 5.4804 -4.0289 1.5851 H 0 0 0 0 0 0 6.7692 -3.1094 0.8782 H 0 0 0 0 0 0 -2.2077 3.6936 0.7575 H 0 0 0 0 0 0 -2.6935 4.0482 -1.6584 H 0 0 0 0 0 0 -1.4864 2.7011 -3.3689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC03815345 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -164.75 > 7.96158e-05 > 1 $$$$ ZINC03815368 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3705 2.6598 2.4387 C 0 0 0 0 0 0 0.2865 2.9462 1.0988 C 0 0 0 0 0 0 1.1869 4.0260 0.9950 C 0 0 0 0 0 0 1.8138 4.3112 -0.2299 C 0 0 0 0 0 0 1.5413 3.5175 -1.3571 C 0 0 0 0 0 0 0.6408 2.4369 -1.2654 C 0 0 0 0 0 0 0.0041 2.1412 -0.0336 C 0 0 0 0 0 0 -0.9220 0.9974 0.0757 C 0 0 0 0 0 0 -2.3041 1.2037 -0.0508 C 0 0 0 0 0 0 -3.1643 0.1029 0.0700 C 0 0 0 0 0 0 -4.5527 0.2402 -0.0496 C 0 0 0 0 0 0 -5.3717 -0.8105 0.0770 N 0 0 0 0 0 0 -4.7833 -1.9603 0.3256 C 0 0 0 0 0 0 -3.4972 -2.2072 0.4524 N 0 0 0 0 0 0 -2.6610 -1.1639 0.3182 C 0 0 0 0 0 0 -1.3357 -1.3559 0.4409 N 0 0 0 0 0 0 -0.4723 -0.3264 0.2931 C 0 0 0 0 0 0 0.9336 -0.4702 0.4294 N 0 0 0 0 0 0 1.7148 -1.4557 -0.0326 C 0 0 0 0 0 0 1.3252 -2.3975 -0.7159 O 0 0 0 0 0 0 3.0068 -1.2636 0.2928 N 0 0 0 0 0 0 4.1708 -2.0846 -0.0645 C 0 0 0 0 0 0 4.3612 -2.1283 -1.5947 C 0 0 0 0 0 0 5.4048 -1.4167 0.5678 C 0 0 0 0 0 0 4.0326 -3.5111 0.5057 C 0 0 0 0 0 0 -5.6139 -3.0259 0.4685 N 0 0 0 0 0 0 0.3703 1.5950 -2.5017 C 0 0 0 0 0 0 -0.1780 1.6333 2.7518 H 0 0 0 0 0 0 0.0050 3.3223 3.2189 H 0 0 0 0 0 0 -1.4492 2.8014 2.3704 H 0 0 0 0 0 0 1.4021 4.6443 1.8547 H 0 0 0 0 0 0 2.5025 5.1405 -0.3060 H 0 0 0 0 0 0 2.0281 3.7451 -2.2947 H 0 0 0 0 0 0 -2.6882 2.1968 -0.2348 H 0 0 0 0 0 0 -5.0144 1.1969 -0.2454 H 0 0 0 0 0 0 1.3937 0.3487 0.7856 H 0 0 0 0 0 0 3.2179 -0.4619 0.8615 H 0 0 0 0 0 0 4.4335 -1.1271 -2.0203 H 0 0 0 0 0 0 5.2703 -2.6665 -1.8648 H 0 0 0 0 0 0 3.5340 -2.6367 -2.0921 H 0 0 0 0 0 0 5.3216 -1.3634 1.6543 H 0 0 0 0 0 0 6.3144 -1.9753 0.3422 H 0 0 0 0 0 0 5.5496 -0.4018 0.1948 H 0 0 0 0 0 0 3.1971 -4.0494 0.0557 H 0 0 0 0 0 0 4.9286 -4.1026 0.3150 H 0 0 0 0 0 0 3.8700 -3.4998 1.5839 H 0 0 0 0 0 0 -5.1891 -3.9383 0.4313 H 0 0 0 0 0 0 -6.5598 -2.9166 0.1440 H 0 0 0 0 0 0 -0.6994 1.5445 -2.7059 H 0 0 0 0 0 0 0.8575 2.0106 -3.3839 H 0 0 0 0 0 0 0.7409 0.5788 -2.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03815368 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -161.841 > 5.20043e-05 > 1 $$$$ ZINC03815234 3D Structure written by MMmdl. 27 30 0 0 1 0 999 V2000 -3.4356 -2.1385 0.8998 C 0 0 0 0 0 0 -2.0627 -1.8234 0.8943 C 0 0 0 0 0 0 -1.6243 -0.5350 0.5133 C 0 0 0 0 0 0 -2.5829 0.4371 0.1533 C 0 0 0 0 0 0 -3.9560 0.1222 0.1584 C 0 0 0 0 0 0 -4.3837 -1.1655 0.5304 C 0 0 0 0 0 0 -5.3129 1.5226 -0.3663 Br 0 0 0 0 0 0 -0.3175 -0.1997 0.5151 N 0 0 0 0 0 0 0.8337 -0.8045 0.1663 C 0 0 0 0 0 0 2.0284 -0.0881 0.1438 C 0 0 0 0 0 0 3.2204 -0.7986 -0.2482 C 0 0 0 0 0 0 4.3838 0.0264 -0.2355 C 0 0 0 0 0 0 4.0254 1.2540 0.1453 C 0 0 0 0 0 0 2.3742 1.6406 0.5322 S 0 0 0 0 0 0 5.1106 2.1322 0.1838 N 0 0 0 0 0 0 6.2372 1.4805 -0.1814 C 0 0 0 0 0 0 6.0431 -0.2445 -0.5952 S 0 0 0 0 0 0 3.1905 -2.0916 -0.5806 N 0 0 0 0 0 0 1.9818 -2.6497 -0.5185 C 0 0 0 0 0 0 0.8245 -2.0969 -0.1721 N 0 0 0 0 0 0 -3.7589 -3.1280 1.1880 H 0 0 0 0 0 0 -1.3491 -2.5815 1.1847 H 0 0 0 0 0 0 -2.2814 1.4320 -0.1383 H 0 0 0 0 0 0 -5.4377 -1.4025 0.5326 H 0 0 0 0 0 0 -0.1639 0.7882 0.6368 H 0 0 0 0 0 0 7.1804 2.0072 -0.2091 H 0 0 0 0 0 0 1.9374 -3.6950 -0.7846 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 M END > ZINC03815234 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -68.0262 > 0.000180141 > 1 $$$$ ZINC03815200 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 3.0181 2.9261 -0.7644 C 0 0 0 0 0 0 1.6722 2.5247 -0.6525 C 0 0 0 0 0 0 1.3495 1.2215 -0.2167 C 0 0 0 0 0 0 2.3930 0.3299 0.1214 C 0 0 0 0 0 0 3.7382 0.7303 0.0092 C 0 0 0 0 0 0 4.0516 2.0284 -0.4345 C 0 0 0 0 0 0 5.2213 -0.5532 0.4908 Br 0 0 0 0 0 0 0.0505 0.8744 -0.1029 N 0 0 0 0 0 0 -0.6815 -0.2255 -0.3864 C 0 0 0 0 0 0 -2.0755 -0.2447 -0.1839 C 0 0 0 0 0 0 -2.7967 0.8581 0.3450 C 0 0 0 0 0 0 -4.1825 0.7153 0.4978 C 0 0 0 0 0 0 -4.8337 -0.4486 0.1537 C 0 0 0 0 0 0 -4.1426 -1.5503 -0.3655 C 0 0 0 0 0 0 -2.7436 -1.4536 -0.5373 C 0 0 0 0 0 0 -2.0646 -2.4990 -1.0305 N 0 0 0 0 0 0 -0.7537 -2.3633 -1.1723 C 0 0 0 0 0 0 -0.0343 -1.2893 -0.8784 N 0 0 0 0 0 0 -6.1614 -0.3186 0.4026 O 0 0 0 0 0 0 -6.3288 0.9759 0.9221 C 0 0 0 0 0 0 -5.0775 1.6140 0.9744 O 0 0 0 0 0 0 3.2580 3.9226 -1.1050 H 0 0 0 0 0 0 0.8936 3.2265 -0.9148 H 0 0 0 0 0 0 2.1715 -0.6692 0.4665 H 0 0 0 0 0 0 5.0852 2.3307 -0.5191 H 0 0 0 0 0 0 -0.5447 1.6651 0.0687 H 0 0 0 0 0 0 -2.3220 1.7813 0.6350 H 0 0 0 0 0 0 -4.6609 -2.4575 -0.6293 H 0 0 0 0 0 0 -0.2172 -3.2126 -1.5691 H 0 0 0 0 0 0 -6.7519 0.9152 1.9257 H 0 0 0 0 0 0 -7.0040 1.5433 0.2803 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03815200 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -84.426 > 0.00014702 > 1 $$$$ ZINC00006271 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 3.1297 -1.9548 -1.1037 C 0 0 0 0 0 0 1.7358 -1.7723 -1.0159 C 0 0 0 0 0 0 1.2012 -0.5721 -0.4956 C 0 0 0 0 0 0 2.0834 0.4487 -0.0798 C 0 0 0 0 0 0 3.4777 0.2666 -0.1675 C 0 0 0 0 0 0 4.0022 -0.9349 -0.6783 C 0 0 0 0 0 0 4.7253 1.7346 0.4374 Br 0 0 0 0 0 0 -0.1296 -0.3641 -0.4190 N 0 0 0 0 0 0 -1.2055 -1.0939 -0.0499 C 0 0 0 0 0 0 -2.4879 -0.5059 0.0220 C 0 0 0 0 0 0 -2.7375 0.8528 -0.3007 C 0 0 0 0 0 0 -4.0482 1.3639 -0.2008 C 0 0 0 0 0 0 -4.4701 2.6852 -0.4817 C 0 0 0 0 0 0 -5.8174 2.6363 -0.2236 C 0 0 0 0 0 0 -6.1862 1.3515 0.1903 N 0 0 0 0 0 0 -5.0849 0.5109 0.2171 C 0 0 0 0 0 0 -4.8522 -0.8371 0.5369 C 0 0 0 0 0 0 -3.5445 -1.3597 0.4406 C 0 0 0 0 0 0 -3.3029 -2.6482 0.7418 N 0 0 0 0 0 0 -2.0553 -3.0887 0.6348 C 0 0 0 0 0 0 -0.9984 -2.3828 0.2561 N 0 0 0 0 0 0 3.5271 -2.8786 -1.4976 H 0 0 0 0 0 0 1.0792 -2.5639 -1.3489 H 0 0 0 0 0 0 1.7072 1.3790 0.3186 H 0 0 0 0 0 0 5.0720 -1.0702 -0.7431 H 0 0 0 0 0 0 -0.3798 0.6081 -0.4665 H 0 0 0 0 0 0 -1.9476 1.5100 -0.6280 H 0 0 0 0 0 0 -3.8371 3.4947 -0.8158 H 0 0 0 0 0 0 -6.5648 3.4140 -0.2982 H 0 0 0 0 0 0 -7.1343 1.0961 0.4308 H 0 0 0 0 0 0 -5.6639 -1.4742 0.8544 H 0 0 0 0 0 0 -1.8836 -4.1259 0.8803 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 M END > ZINC00006271 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -55.424 > 0.000127875 > 1 $$$$ ZINC04617767 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.1532 -1.9892 1.0919 C 0 0 0 0 0 0 -1.7603 -1.7962 1.0087 C 0 0 0 0 0 0 -1.2332 -0.5884 0.4984 C 0 0 0 0 0 0 -2.1218 0.4293 0.0882 C 0 0 0 0 0 0 -3.5149 0.2363 0.1710 C 0 0 0 0 0 0 -4.0319 -0.9726 0.6718 C 0 0 0 0 0 0 -4.7721 1.6991 -0.4268 Br 0 0 0 0 0 0 0.0963 -0.3702 0.4260 N 0 0 0 0 0 0 1.1775 -1.0904 0.0533 C 0 0 0 0 0 0 2.4556 -0.4963 -0.0143 C 0 0 0 0 0 0 2.6935 0.8603 0.3148 C 0 0 0 0 0 0 3.9923 1.3972 0.2253 C 0 0 0 0 0 0 5.0490 0.5417 -0.1999 C 0 0 0 0 0 0 4.8207 -0.8065 -0.5253 C 0 0 0 0 0 0 3.5176 -1.3388 -0.4345 C 0 0 0 0 0 0 3.2866 -2.6262 -0.7428 N 0 0 0 0 0 0 2.0417 -3.0767 -0.6411 C 0 0 0 0 0 0 0.9802 -2.3790 -0.2603 N 0 0 0 0 0 0 6.1698 1.3587 -0.1805 N 0 0 0 0 0 0 5.7486 2.5672 0.2257 C 0 0 0 0 0 0 4.4495 2.6758 0.4910 N 0 0 0 0 0 0 -3.5449 -2.9186 1.4783 H 0 0 0 0 0 0 -1.0992 -2.5855 1.3377 H 0 0 0 0 0 0 -1.7515 1.3655 -0.3020 H 0 0 0 0 0 0 -5.1008 -1.1160 0.7331 H 0 0 0 0 0 0 0.3359 0.6045 0.4864 H 0 0 0 0 0 0 1.8991 1.5110 0.6433 H 0 0 0 0 0 0 5.6353 -1.4392 -0.8447 H 0 0 0 0 0 0 1.8775 -4.1137 -0.8925 H 0 0 0 0 0 0 7.1238 1.1293 -0.4158 H 0 0 0 0 0 0 6.4232 3.4049 0.3320 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M END > ZINC04617767 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -74.5262 > 0.000188602 > 1 $$$$ ZINC03815028 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.1375 -1.9991 1.1209 C 0 0 0 0 0 0 -1.7478 -1.7918 1.0220 C 0 0 0 0 0 0 -1.2390 -0.5875 0.4853 C 0 0 0 0 0 0 -2.1429 0.4120 0.0642 C 0 0 0 0 0 0 -3.5328 0.2050 0.1633 C 0 0 0 0 0 0 -4.0316 -1.0003 0.6905 C 0 0 0 0 0 0 -4.8106 1.6440 -0.4482 Br 0 0 0 0 0 0 0.0874 -0.3554 0.3981 N 0 0 0 0 0 0 1.1739 -1.0723 0.0347 C 0 0 0 0 0 0 2.4510 -0.4686 -0.0296 C 0 0 0 0 0 0 2.6865 0.8888 0.2949 C 0 0 0 0 0 0 3.9928 1.3963 0.1988 C 0 0 0 0 0 0 5.0871 0.5817 -0.2159 C 0 0 0 0 0 0 4.8250 -0.7692 -0.5309 C 0 0 0 0 0 0 3.5211 -1.3065 -0.4423 C 0 0 0 0 0 0 3.2924 -2.5988 -0.7453 N 0 0 0 0 0 0 2.0506 -3.0564 -0.6456 C 0 0 0 0 0 0 0.9839 -2.3628 -0.2721 N 0 0 0 0 0 0 6.2739 1.3018 -0.2339 N 0 0 0 0 0 0 5.8752 2.5060 0.1633 C 0 0 0 0 0 0 4.5662 2.6361 0.4325 N 0 0 0 0 0 0 -3.5152 -2.9260 1.5269 H 0 0 0 0 0 0 -1.0748 -2.5679 1.3587 H 0 0 0 0 0 0 -1.7872 1.3446 -0.3472 H 0 0 0 0 0 0 -5.0983 -1.1549 0.7639 H 0 0 0 0 0 0 0.3178 0.6216 0.4327 H 0 0 0 0 0 0 1.8893 1.5386 0.6196 H 0 0 0 0 0 0 5.6409 -1.4024 -0.8451 H 0 0 0 0 0 0 1.8932 -4.0955 -0.8925 H 0 0 0 0 0 0 6.5676 3.3299 0.2629 H 0 0 0 0 0 0 4.1288 3.4902 0.7436 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03815028 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -55.1602 > 0.000162952 > 1 $$$$ ZINC03815058 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.1500 1.9748 -1.1205 C 0 0 0 0 0 0 -1.7581 1.7801 -1.0254 C 0 0 0 0 0 0 -1.2370 0.5807 -0.4897 C 0 0 0 0 0 0 -2.1306 -0.4269 -0.0658 C 0 0 0 0 0 0 -3.5226 -0.2323 -0.1607 C 0 0 0 0 0 0 -4.0337 0.9682 -0.6870 C 0 0 0 0 0 0 -4.7862 -1.6816 0.4561 Br 0 0 0 0 0 0 0.0917 0.3610 -0.4059 N 0 0 0 0 0 0 1.1718 1.0868 -0.0420 C 0 0 0 0 0 0 2.4535 0.4930 0.0267 C 0 0 0 0 0 0 2.6973 -0.8690 -0.2945 C 0 0 0 0 0 0 4.0119 -1.3706 -0.1942 C 0 0 0 0 0 0 4.5141 -2.6594 -0.4503 C 0 0 0 0 0 0 5.8172 -2.6813 -0.2231 N 0 0 0 0 0 0 6.1346 -1.4018 0.1755 N 0 0 0 0 0 0 5.0512 -0.5245 0.2165 C 0 0 0 0 0 0 4.8254 0.8239 0.5347 C 0 0 0 0 0 0 3.5160 1.3457 0.4403 C 0 0 0 0 0 0 3.2782 2.6355 0.7389 N 0 0 0 0 0 0 2.0317 3.0810 0.6350 C 0 0 0 0 0 0 0.9721 2.3770 0.2614 N 0 0 0 0 0 0 -3.5372 2.8979 -1.5262 H 0 0 0 0 0 0 -1.0932 2.5619 -1.3647 H 0 0 0 0 0 0 -1.7653 -1.3563 0.3446 H 0 0 0 0 0 0 -5.1020 1.1130 -0.7573 H 0 0 0 0 0 0 0.3304 -0.6143 -0.4451 H 0 0 0 0 0 0 1.9076 -1.5286 -0.6183 H 0 0 0 0 0 0 3.9361 -3.5102 -0.7814 H 0 0 0 0 0 0 7.0909 -1.1672 0.4083 H 0 0 0 0 0 0 5.6403 1.4590 0.8477 H 0 0 0 0 0 0 1.8644 4.1194 0.8784 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 M END > ZINC03815058 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -40.4743 > 9.64454e-05 > 1 $$$$ ZINC03815241 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 3.1418 -2.9229 0.8746 C 0 0 0 0 0 0 1.8118 -2.4717 0.7637 C 0 0 0 0 0 0 1.5348 -1.1795 0.2672 C 0 0 0 0 0 0 2.6082 -0.3506 -0.1320 C 0 0 0 0 0 0 3.9377 -0.8010 -0.0210 C 0 0 0 0 0 0 4.2053 -2.0871 0.4832 C 0 0 0 0 0 0 5.4632 0.3930 -0.5914 Br 0 0 0 0 0 0 0.2493 -0.7856 0.1571 N 0 0 0 0 0 0 -0.4351 0.3557 0.3916 C 0 0 0 0 0 0 -1.8415 0.3989 0.2549 C 0 0 0 0 0 0 -2.6205 -0.7100 -0.1473 C 0 0 0 0 0 0 -4.0160 -0.5782 -0.2563 C 0 0 0 0 0 0 -4.6726 0.6562 0.0298 C 0 0 0 0 0 0 -3.8657 1.7468 0.4268 C 0 0 0 0 0 0 -2.4630 1.6396 0.5430 C 0 0 0 0 0 0 -1.7226 2.6982 0.9223 N 0 0 0 0 0 0 -0.4070 2.5425 1.0141 C 0 0 0 0 0 0 0.2716 1.4295 0.7698 N 0 0 0 0 0 0 -6.0591 0.6462 -0.1184 N 0 0 0 0 0 0 -6.4539 -0.5688 -0.5111 C 0 0 0 0 0 0 -5.2033 -1.7920 -0.7327 S 0 0 0 0 0 0 3.3471 -3.9102 1.2616 H 0 0 0 0 0 0 1.0109 -3.1275 1.0736 H 0 0 0 0 0 0 2.4238 0.6387 -0.5243 H 0 0 0 0 0 0 5.2271 -2.4278 0.5667 H 0 0 0 0 0 0 -0.3871 -1.5553 0.0472 H 0 0 0 0 0 0 -2.1700 -1.6617 -0.3812 H 0 0 0 0 0 0 -4.3395 2.6917 0.6471 H 0 0 0 0 0 0 0.1658 3.4053 1.3190 H 0 0 0 0 0 0 -7.5055 -0.7546 -0.6759 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 M END > ZINC03815241 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -50.5768 > 0.000127757 > 1 $$$$ ZINC03815054 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.1441 2.0059 -1.1362 C 0 0 0 0 0 0 -1.7562 1.7888 -1.0326 C 0 0 0 0 0 0 -1.2578 0.5887 -0.4771 C 0 0 0 0 0 0 -2.1703 -0.3969 -0.0418 C 0 0 0 0 0 0 -3.5584 -0.1800 -0.1454 C 0 0 0 0 0 0 -4.0468 1.0211 -0.6916 C 0 0 0 0 0 0 -4.8486 -1.5987 0.4870 Br 0 0 0 0 0 0 0.0667 0.3474 -0.3852 N 0 0 0 0 0 0 1.1572 1.0637 -0.0321 C 0 0 0 0 0 0 2.4334 0.4611 0.0221 C 0 0 0 0 0 0 2.6644 -0.8989 -0.3047 C 0 0 0 0 0 0 3.9748 -1.3916 -0.2153 C 0 0 0 0 0 0 5.0432 -0.5781 0.1843 C 0 0 0 0 0 0 4.8151 0.7748 0.5066 C 0 0 0 0 0 0 3.5076 1.3037 0.4259 C 0 0 0 0 0 0 3.2829 2.5931 0.7287 N 0 0 0 0 0 0 2.0399 3.0499 0.6380 C 0 0 0 0 0 0 0.9706 2.3550 0.2739 N 0 0 0 0 0 0 6.2369 -1.3166 0.1881 C 0 0 0 0 0 0 5.9887 -2.5608 -0.1890 N 0 0 0 0 0 0 4.6338 -2.6007 -0.4302 N 0 0 0 0 0 0 -3.5139 2.9295 -1.5567 H 0 0 0 0 0 0 -1.0767 2.5543 -1.3802 H 0 0 0 0 0 0 -1.8231 -1.3261 0.3843 H 0 0 0 0 0 0 -5.1121 1.1832 -0.7684 H 0 0 0 0 0 0 0.2866 -0.6322 -0.4085 H 0 0 0 0 0 0 1.8696 -1.5546 -0.6230 H 0 0 0 0 0 0 5.6355 1.4067 0.8131 H 0 0 0 0 0 0 1.8839 4.0894 0.8843 H 0 0 0 0 0 0 7.2139 -0.9393 0.4546 H 0 0 0 0 0 0 4.2037 -3.4629 -0.7376 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 M END > ZINC03815054 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -58.5724 > 6.47535e-05 > 1 $$$$ ZINC03815030 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 3.9352 -3.5406 -0.5914 C 0 0 0 0 0 0 4.5423 -2.2839 -0.2070 N 0 0 0 0 0 0 5.8401 -2.0563 0.0745 C 0 0 0 0 0 0 6.1778 -0.8145 0.4069 N 0 0 0 0 0 0 4.9593 -0.1598 0.3326 C 0 0 0 0 0 0 3.9158 -1.0533 -0.0481 C 0 0 0 0 0 0 2.5875 -0.6154 -0.1887 C 0 0 0 0 0 0 2.2783 0.7443 0.0541 C 0 0 0 0 0 0 3.2983 1.6575 0.4310 C 0 0 0 0 0 0 4.6255 1.1922 0.5663 C 0 0 0 0 0 0 3.0004 2.9514 0.6566 N 0 0 0 0 0 0 1.7386 3.3385 0.5156 C 0 0 0 0 0 0 0.7141 2.5711 0.1693 N 0 0 0 0 0 0 0.9736 1.2768 -0.0610 C 0 0 0 0 0 0 -0.0691 0.4851 -0.3964 N 0 0 0 0 0 0 -1.4050 0.6407 -0.5048 C 0 0 0 0 0 0 -1.9721 1.7858 -1.1083 C 0 0 0 0 0 0 -3.3699 1.9126 -1.2275 C 0 0 0 0 0 0 -4.2135 0.8912 -0.7506 C 0 0 0 0 0 0 -3.6563 -0.2560 -0.1567 C 0 0 0 0 0 0 -2.2583 -0.3824 -0.0373 C 0 0 0 0 0 0 -4.8613 -1.7273 0.5219 Br 0 0 0 0 0 0 3.4528 -3.4323 -1.5630 H 0 0 0 0 0 0 4.6923 -4.3228 -0.6567 H 0 0 0 0 0 0 3.1900 -3.8290 0.1501 H 0 0 0 0 0 0 6.5790 -2.8439 0.0335 H 0 0 0 0 0 0 1.8307 -1.3242 -0.4851 H 0 0 0 0 0 0 5.4039 1.8828 0.8537 H 0 0 0 0 0 0 1.5254 4.3805 0.7007 H 0 0 0 0 0 0 0.2142 -0.4784 -0.3746 H 0 0 0 0 0 0 -1.3383 2.5781 -1.4814 H 0 0 0 0 0 0 -3.7925 2.7951 -1.6849 H 0 0 0 0 0 0 -5.2862 0.9841 -0.8393 H 0 0 0 0 0 0 -1.8574 -1.2716 0.4254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC03815030 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -51.3152 > 0.000113632 > 1 $$$$ ZINC02391775 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -7.2696 0.7583 0.3954 C 0 0 0 0 0 0 -5.9213 1.1635 0.0585 N 0 0 0 0 0 0 -5.5110 2.3752 -0.3644 C 0 0 0 0 0 0 -4.2130 2.5201 -0.6167 N 0 0 0 0 0 0 -3.7279 1.2610 -0.3246 C 0 0 0 0 0 0 -4.7692 0.3873 0.1006 C 0 0 0 0 0 0 -4.5084 -0.9490 0.4508 C 0 0 0 0 0 0 -3.1920 -1.4489 0.3857 C 0 0 0 0 0 0 -2.1461 -0.5869 -0.0346 C 0 0 0 0 0 0 -2.4143 0.7571 -0.3889 C 0 0 0 0 0 0 -0.8526 -1.1494 -0.0759 C 0 0 0 0 0 0 -0.6272 -2.4273 0.2616 N 0 0 0 0 0 0 -1.6759 -3.1455 0.6401 C 0 0 0 0 0 0 -2.9328 -2.7248 0.7182 N 0 0 0 0 0 0 0.2150 -0.4082 -0.4463 N 0 0 0 0 0 0 1.5505 -0.5936 -0.4949 C 0 0 0 0 0 0 2.1156 -1.7951 -0.9786 C 0 0 0 0 0 0 3.5140 -1.9542 -1.0376 C 0 0 0 0 0 0 4.3603 -0.9097 -0.6196 C 0 0 0 0 0 0 3.8055 0.2931 -0.1452 C 0 0 0 0 0 0 2.4069 0.4521 -0.0867 C 0 0 0 0 0 0 5.0161 1.7959 0.4494 Br 0 0 0 0 0 0 -7.3036 0.4279 1.4338 H 0 0 0 0 0 0 -7.9605 1.5917 0.2645 H 0 0 0 0 0 0 -7.5769 -0.0636 -0.2517 H 0 0 0 0 0 0 -6.2011 3.1966 -0.4947 H 0 0 0 0 0 0 -5.3126 -1.5949 0.7698 H 0 0 0 0 0 0 -1.6324 1.4228 -0.7181 H 0 0 0 0 0 0 -1.4892 -4.1738 0.9107 H 0 0 0 0 0 0 -0.0488 0.5590 -0.5237 H 0 0 0 0 0 0 1.4796 -2.6057 -1.3056 H 0 0 0 0 0 0 3.9348 -2.8791 -1.4037 H 0 0 0 0 0 0 5.4334 -1.0269 -0.6623 H 0 0 0 0 0 0 2.0073 1.3844 0.2835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC02391775 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -75.8126 > 9.32713e-05 > 1 $$$$ ZINC03815052 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -6.8241 -2.9847 0.2288 C 0 0 0 0 0 0 -5.8035 -1.9073 0.0951 C 0 0 0 0 0 0 -4.5076 -2.1319 0.3792 N 0 0 0 0 0 0 -3.8311 -0.9440 0.1553 C 0 0 0 0 0 0 -2.4892 -0.5445 0.2695 C 0 0 0 0 0 0 -2.1402 0.7893 -0.0504 C 0 0 0 0 0 0 -3.1337 1.7110 -0.4760 C 0 0 0 0 0 0 -4.4753 1.2804 -0.5822 C 0 0 0 0 0 0 -4.8485 -0.0452 -0.2720 C 0 0 0 0 0 0 -6.0865 -0.6702 -0.3051 N 0 0 0 0 0 0 -2.7971 2.9807 -0.7746 N 0 0 0 0 0 0 -1.5237 3.3360 -0.6583 C 0 0 0 0 0 0 -0.5214 2.5585 -0.2717 N 0 0 0 0 0 0 -0.8196 1.2876 0.0313 C 0 0 0 0 0 0 0.2003 0.4846 0.4078 N 0 0 0 0 0 0 1.5406 0.6059 0.5047 C 0 0 0 0 0 0 2.1435 1.7645 1.0443 C 0 0 0 0 0 0 3.5449 1.8559 1.1536 C 0 0 0 0 0 0 4.3562 0.7858 0.7307 C 0 0 0 0 0 0 3.7631 -0.3747 0.2006 C 0 0 0 0 0 0 2.3615 -0.4658 0.0911 C 0 0 0 0 0 0 4.9217 -1.9156 -0.4001 Br 0 0 0 0 0 0 -6.8666 -3.3385 1.2589 H 0 0 0 0 0 0 -7.8089 -2.6058 -0.0470 H 0 0 0 0 0 0 -6.5795 -3.8199 -0.4273 H 0 0 0 0 0 0 -4.1358 -3.0146 0.6954 H 0 0 0 0 0 0 -1.7523 -1.2573 0.6038 H 0 0 0 0 0 0 -5.2339 1.9765 -0.9063 H 0 0 0 0 0 0 -1.2794 4.3590 -0.9019 H 0 0 0 0 0 0 -0.1124 -0.4694 0.4385 H 0 0 0 0 0 0 1.5346 2.5941 1.3754 H 0 0 0 0 0 0 3.9951 2.7489 1.5618 H 0 0 0 0 0 0 5.4315 0.8514 0.8119 H 0 0 0 0 0 0 1.9327 -1.3662 -0.3222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC03815052 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -59.4755 > 9.50759e-05 > 1 $$$$ ZINC03815057 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 7.2666 -0.8358 0.3896 C 0 0 0 0 0 0 5.8891 -1.1594 0.0876 N 0 0 0 0 0 0 4.7722 -0.3212 0.1359 C 0 0 0 0 0 0 4.5064 1.0211 0.4492 C 0 0 0 0 0 0 3.1808 1.5001 0.3692 C 0 0 0 0 0 0 2.1402 0.6120 -0.0250 C 0 0 0 0 0 0 2.4226 -0.7433 -0.3413 C 0 0 0 0 0 0 3.7540 -1.2015 -0.2553 C 0 0 0 0 0 0 4.2943 -2.4731 -0.5088 C 0 0 0 0 0 0 5.5990 -2.4497 -0.2979 N 0 0 0 0 0 0 0.8396 1.1651 -0.0801 C 0 0 0 0 0 0 0.6036 2.4502 0.2182 N 0 0 0 0 0 0 1.6454 3.1895 0.5735 C 0 0 0 0 0 0 2.9064 2.7835 0.6633 N 0 0 0 0 0 0 -0.2221 0.4035 -0.4251 N 0 0 0 0 0 0 -1.5580 0.5817 -0.4902 C 0 0 0 0 0 0 -2.1237 1.7600 -1.0274 C 0 0 0 0 0 0 -3.5222 1.9112 -1.1029 C 0 0 0 0 0 0 -4.3680 0.8817 -0.6480 C 0 0 0 0 0 0 -3.8124 -0.2982 -0.1200 C 0 0 0 0 0 0 -2.4137 -0.4492 -0.0447 C 0 0 0 0 0 0 -5.0213 -1.7803 0.5274 Br 0 0 0 0 0 0 7.5619 -1.3260 1.3173 H 0 0 0 0 0 0 7.9125 -1.1810 -0.4182 H 0 0 0 0 0 0 7.3862 0.2417 0.5014 H 0 0 0 0 0 0 5.3064 1.6813 0.7475 H 0 0 0 0 0 0 1.6497 -1.4297 -0.6505 H 0 0 0 0 0 0 3.7413 -3.3452 -0.8262 H 0 0 0 0 0 0 1.4489 4.2236 0.8130 H 0 0 0 0 0 0 0.0467 -0.5640 -0.4587 H 0 0 0 0 0 0 -1.4882 2.5589 -1.3829 H 0 0 0 0 0 0 -3.9437 2.8185 -1.5099 H 0 0 0 0 0 0 -5.4411 0.9931 -0.7032 H 0 0 0 0 0 0 -2.0141 -1.3636 0.3674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC03815057 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -49.9532 > 0.000137662 > 1 $$$$ ZINC03815073 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -7.2767 0.7369 0.4154 C 0 0 0 0 0 0 -5.9349 1.1625 0.0751 N 0 0 0 0 0 0 -5.5745 2.4490 -0.3537 C 0 0 0 0 0 0 -4.2273 2.5341 -0.5977 C 0 0 0 0 0 0 -3.7777 1.2315 -0.2953 C 0 0 0 0 0 0 -4.8002 0.3615 0.1206 C 0 0 0 0 0 0 -4.5353 -0.9762 0.4605 C 0 0 0 0 0 0 -3.2149 -1.4680 0.3872 C 0 0 0 0 0 0 -2.1742 -0.5947 -0.0295 C 0 0 0 0 0 0 -2.4534 0.7526 -0.3729 C 0 0 0 0 0 0 -0.8772 -1.1520 -0.0779 C 0 0 0 0 0 0 -0.6427 -2.4314 0.2477 N 0 0 0 0 0 0 -1.6870 -3.1577 0.6226 C 0 0 0 0 0 0 -2.9461 -2.7464 0.7084 N 0 0 0 0 0 0 0.1852 -0.4008 -0.4432 N 0 0 0 0 0 0 1.5219 -0.5756 -0.4944 C 0 0 0 0 0 0 2.0954 -1.7684 -0.9898 C 0 0 0 0 0 0 3.4948 -1.9165 -1.0515 C 0 0 0 0 0 0 4.3338 -0.8695 -0.6247 C 0 0 0 0 0 0 3.7705 0.3246 -0.1386 C 0 0 0 0 0 0 2.3708 0.4724 -0.0770 C 0 0 0 0 0 0 4.9702 1.8313 0.4682 Br 0 0 0 0 0 0 -7.3005 0.3942 1.4501 H 0 0 0 0 0 0 -7.9798 1.5617 0.2984 H 0 0 0 0 0 0 -7.5777 -0.0818 -0.2387 H 0 0 0 0 0 0 -6.3332 3.2127 -0.4503 H 0 0 0 0 0 0 -3.6129 3.3563 -0.9347 H 0 0 0 0 0 0 -5.3359 -1.6277 0.7763 H 0 0 0 0 0 0 -1.6762 1.4253 -0.6993 H 0 0 0 0 0 0 -1.4935 -4.1872 0.8839 H 0 0 0 0 0 0 -0.0900 0.5638 -0.5056 H 0 0 0 0 0 0 1.4647 -2.5805 -1.3234 H 0 0 0 0 0 0 3.9221 -2.8349 -1.4264 H 0 0 0 0 0 0 5.4076 -0.9785 -0.6695 H 0 0 0 0 0 0 1.9644 1.3978 0.3027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC03815073 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -60.2017 > 0.000114217 > 1 $$$$ ZINC03815249 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 4.3277 -1.9203 -1.1136 C 0 0 0 0 0 0 2.9343 -1.7409 -1.0143 C 0 0 0 0 0 0 2.4019 -0.5783 -0.4129 C 0 0 0 0 0 0 3.2858 0.4097 0.0729 C 0 0 0 0 0 0 4.6797 0.2307 -0.0263 C 0 0 0 0 0 0 5.2019 -0.9341 -0.6184 C 0 0 0 0 0 0 5.9326 1.6496 0.6779 Br 0 0 0 0 0 0 1.0717 -0.3745 -0.3242 N 0 0 0 0 0 0 -0.0099 -1.1270 -0.0195 C 0 0 0 0 0 0 -1.2921 -0.5400 0.0723 C 0 0 0 0 0 0 -1.5284 0.8397 -0.1594 C 0 0 0 0 0 0 -2.8417 1.3377 -0.0414 C 0 0 0 0 0 0 -3.3216 2.6454 -0.1993 C 0 0 0 0 0 0 -4.6188 2.6766 0.0273 N 0 0 0 0 0 0 -4.9846 1.3630 0.2857 N 0 0 0 0 0 0 -3.8973 0.4731 0.2865 C 0 0 0 0 0 0 -3.6718 -0.8968 0.5184 C 0 0 0 0 0 0 -2.3617 -1.4158 0.4153 C 0 0 0 0 0 0 -2.1120 -2.7206 0.6438 N 0 0 0 0 0 0 -0.8677 -3.1563 0.5224 C 0 0 0 0 0 0 0.1982 -2.4318 0.2067 N 0 0 0 0 0 0 -6.3882 1.1054 0.5971 C 0 0 0 0 0 0 -6.9030 -0.2881 0.2238 C 0 0 0 0 0 0 -6.6824 -0.7040 -0.9348 O 0 0 0 0 0 0 -7.4973 -0.9282 1.1184 O 0 5 0 0 0 0 4.7217 -2.8163 -1.5699 H 0 0 0 0 0 0 2.2746 -2.5053 -1.4009 H 0 0 0 0 0 0 2.9090 1.3104 0.5340 H 0 0 0 0 0 0 6.2712 -1.0673 -0.6916 H 0 0 0 0 0 0 0.8130 0.5964 -0.3137 H 0 0 0 0 0 0 -0.7351 1.5197 -0.4239 H 0 0 0 0 0 0 -2.7264 3.5114 -0.4467 H 0 0 0 0 0 0 -4.5006 -1.5463 0.7635 H 0 0 0 0 0 0 -0.7005 -4.2067 0.7080 H 0 0 0 0 0 0 -6.5346 1.2658 1.6644 H 0 0 0 0 0 0 -7.0063 1.8337 0.0736 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 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 20 21 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03815249 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -39.9999 > 0.000103636 > 1 $$$$ ZINC03815152 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 4.4976 -1.8724 -1.0425 C 0 0 0 0 0 0 3.0935 -1.7632 -1.0634 C 0 0 0 0 0 0 2.4547 -0.6235 -0.5253 C 0 0 0 0 0 0 3.2435 0.4129 0.0198 C 0 0 0 0 0 0 4.6481 0.3043 0.0406 C 0 0 0 0 0 0 5.2761 -0.8381 -0.4892 C 0 0 0 0 0 0 5.7654 1.7915 0.8271 Br 0 0 0 0 0 0 1.1133 -0.4875 -0.5519 N 0 0 0 0 0 0 0.0492 -1.2891 -0.3222 C 0 0 0 0 0 0 -1.2622 -0.7683 -0.3433 C 0 0 0 0 0 0 -1.5491 0.5909 -0.6254 C 0 0 0 0 0 0 -2.8867 1.0354 -0.6257 C 0 0 0 0 0 0 -3.3399 2.3444 -0.8903 C 0 0 0 0 0 0 -4.6986 2.2167 -0.7598 C 0 0 0 0 0 0 -5.0668 0.9033 -0.4237 N 0 0 0 0 0 0 -3.9172 0.1216 -0.3402 C 0 0 0 0 0 0 -3.6430 -1.2296 -0.0621 C 0 0 0 0 0 0 -2.3086 -1.6893 -0.0653 C 0 0 0 0 0 0 -2.0239 -2.9818 0.1881 N 0 0 0 0 0 0 -0.7517 -3.3533 0.1786 C 0 0 0 0 0 0 0.2995 -2.5818 -0.0655 N 0 0 0 0 0 0 -6.4389 0.4332 -0.2439 C 0 0 0 0 0 0 -7.2642 1.2241 0.7768 C 0 0 0 0 0 0 -7.6748 2.3550 0.4297 O 0 0 0 0 0 0 -7.5103 0.6672 1.8693 O 0 5 0 0 0 0 4.9736 -2.7513 -1.4512 H 0 0 0 0 0 0 2.5079 -2.5638 -1.4933 H 0 0 0 0 0 0 2.7842 1.2977 0.4349 H 0 0 0 0 0 0 6.3530 -0.9168 -0.4700 H 0 0 0 0 0 0 0.8060 0.4702 -0.5544 H 0 0 0 0 0 0 -0.7702 1.3017 -0.8485 H 0 0 0 0 0 0 -2.7258 3.1999 -1.1263 H 0 0 0 0 0 0 -5.4814 2.9590 -0.8577 H 0 0 0 0 0 0 -4.4511 -1.9106 0.1577 H 0 0 0 0 0 0 -0.5495 -4.3938 0.3842 H 0 0 0 0 0 0 -6.9467 0.4819 -1.2060 H 0 0 0 0 0 0 -6.4280 -0.6136 0.0561 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03815152 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -48.4148 > 9.42541e-05 > 1 $$$$ ZINC03815116 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.1541 -2.5501 -1.9414 C 0 0 0 0 0 0 3.7629 -4.7099 -0.9299 C 0 0 0 0 0 0 3.7218 -2.6839 0.4734 C 0 0 0 0 0 0 4.2676 -1.2827 0.5764 C 0 0 0 0 0 0 5.5688 -0.8844 0.7850 C 0 0 0 0 0 0 5.6784 0.5078 0.7876 N 0 0 0 0 0 0 4.4431 1.0901 0.5859 C 0 0 0 0 0 0 3.5973 -0.0289 0.4792 C 0 0 0 0 0 0 2.2130 0.1879 0.2845 C 0 0 0 0 0 0 1.7122 1.5119 0.1849 C 0 0 0 0 0 0 2.5859 2.6289 0.2701 C 0 0 0 0 0 0 3.9616 2.4053 0.4833 C 0 0 0 0 0 0 2.1121 3.8789 0.1456 N 0 0 0 0 0 0 0.8098 4.0406 -0.0590 C 0 0 0 0 0 0 -0.0916 3.0713 -0.1516 N 0 0 0 0 0 0 0.3450 1.8140 -0.0146 C 0 0 0 0 0 0 -0.5786 0.8288 -0.0721 N 0 0 0 0 0 0 -1.9010 0.7697 -0.3376 C 0 0 0 0 0 0 -2.4878 1.5481 -1.3610 C 0 0 0 0 0 0 -3.8664 1.4473 -1.6331 C 0 0 0 0 0 0 -4.6693 0.5602 -0.8909 C 0 0 0 0 0 0 -4.0905 -0.2238 0.1236 C 0 0 0 0 0 0 -2.7129 -0.1204 0.3984 C 0 0 0 0 0 0 -5.2282 -1.5119 1.1827 Br 0 0 0 0 0 0 3.9400 -3.2388 -0.8861 N 0 3 0 0 0 0 3.3658 -2.9737 -2.9244 H 0 0 0 0 0 0 3.3993 -1.4883 -1.9957 H 0 0 0 0 0 0 2.0817 -2.6399 -1.7609 H 0 0 0 0 0 0 4.0071 -5.1042 -1.9179 H 0 0 0 0 0 0 4.4181 -5.2064 -0.2120 H 0 0 0 0 0 0 2.7339 -4.9920 -0.6994 H 0 0 0 0 0 0 2.6631 -2.7007 0.7366 H 0 0 0 0 0 0 4.2385 -3.2933 1.2173 H 0 0 0 0 0 0 6.4655 -1.4698 0.9442 H 0 0 0 0 0 0 6.5476 1.0084 0.9382 H 0 0 0 0 0 0 1.5426 -0.6519 0.2032 H 0 0 0 0 0 0 4.6347 3.2470 0.5607 H 0 0 0 0 0 0 0.4522 5.0536 -0.1639 H 0 0 0 0 0 0 -0.2448 0.0187 0.4152 H 0 0 0 0 0 0 -1.8883 2.2365 -1.9400 H 0 0 0 0 0 0 -4.3079 2.0541 -2.4105 H 0 0 0 0 0 0 -5.7273 0.4803 -1.0962 H 0 0 0 0 0 0 -2.3003 -0.7300 1.1877 H 0 0 0 0 0 0 4.9129 -3.0553 -1.0942 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 25 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 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 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 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 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 25 44 1 0 0 0 M CHG 1 25 1 M END > ZINC03815116 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -33.4734 > 7.69587e-05 > 1 $$$$ ZINC04617775 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.9748 -1.5313 -1.3307 C 0 0 0 0 0 0 3.5681 -1.4594 -1.3408 C 0 0 0 0 0 0 2.8956 -0.4682 -0.5910 C 0 0 0 0 0 0 3.6536 0.4597 0.1558 C 0 0 0 0 0 0 5.0605 0.3881 0.1660 C 0 0 0 0 0 0 5.7224 -0.6074 -0.5760 C 0 0 0 0 0 0 6.1289 1.7196 1.2444 Br 0 0 0 0 0 0 1.5503 -0.3650 -0.5991 N 0 0 0 0 0 0 0.5120 -1.2277 -0.5380 C 0 0 0 0 0 0 -0.8173 -0.7556 -0.4586 C 0 0 0 0 0 0 -1.1539 0.6215 -0.4600 C 0 0 0 0 0 0 -2.5073 1.0090 -0.3756 C 0 0 0 0 0 0 -3.0074 2.3275 -0.3686 C 0 0 0 0 0 0 -4.3611 2.1305 -0.2756 C 0 0 0 0 0 0 -4.6805 0.7634 -0.2199 N 0 0 0 0 0 0 -3.5044 0.0205 -0.2908 C 0 0 0 0 0 0 -3.1797 -1.3484 -0.2933 C 0 0 0 0 0 0 -1.8295 -1.7488 -0.3782 C 0 0 0 0 0 0 -1.5079 -3.0544 -0.3824 N 0 0 0 0 0 0 -0.2229 -3.3785 -0.4631 C 0 0 0 0 0 0 0.7991 -2.5373 -0.5417 N 0 0 0 0 0 0 -6.0295 0.2285 -0.1365 C 0 0 1 0 0 0 -6.7720 0.7071 1.1248 C 0 0 0 0 0 0 -8.1572 0.0655 1.2886 C 0 0 0 0 0 0 -8.7359 0.4872 2.5094 O 0 0 0 0 0 0 -6.6891 0.6608 -1.3049 O 0 0 0 0 0 0 5.4780 -2.2969 -1.9027 H 0 0 0 0 0 0 3.0087 -2.1748 -1.9272 H 0 0 0 0 0 0 3.1708 1.2316 0.7362 H 0 0 0 0 0 0 6.8014 -0.6587 -0.5645 H 0 0 0 0 0 0 1.2271 0.5702 -0.4232 H 0 0 0 0 0 0 -0.3972 1.3870 -0.5304 H 0 0 0 0 0 0 -2.4188 3.2320 -0.4260 H 0 0 0 0 0 0 -5.1580 2.8608 -0.2378 H 0 0 0 0 0 0 -3.9526 -2.0992 -0.2303 H 0 0 0 0 0 0 0.0134 -4.4319 -0.4662 H 0 0 0 0 0 0 -5.9770 -0.8610 -0.1462 H 0 0 0 0 0 0 -6.1663 0.4654 1.9993 H 0 0 0 0 0 0 -6.8738 1.7926 1.1164 H 0 0 0 0 0 0 -8.8064 0.3502 0.4588 H 0 0 0 0 0 0 -8.0798 -1.0226 1.2822 H 0 0 0 0 0 0 -9.6126 0.1362 2.5741 H 0 0 0 0 0 0 -6.0247 1.0272 -1.8712 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04617775 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22_R_26_15_23_37 > -53.532 > 9.70134e-05 > 1 $$$$ ZINC03815233 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.8954 0.7762 0.8524 C 0 0 0 0 0 0 -9.2961 0.0486 -1.4565 C 0 0 0 0 0 0 -6.9940 0.5071 -0.7206 C 0 0 0 0 0 0 -5.8864 0.1495 0.2978 C 0 0 0 0 0 0 -4.5570 0.4945 -0.1779 N 0 0 0 0 0 0 -3.3510 -0.1518 0.1088 C 0 0 0 0 0 0 -2.9386 -1.2781 0.8374 C 0 0 0 0 0 0 -1.5681 -1.6117 0.8776 C 0 0 0 0 0 0 -0.6297 -0.7970 0.1847 C 0 0 0 0 0 0 -1.0591 0.3415 -0.5478 C 0 0 0 0 0 0 -2.4345 0.6566 -0.5774 C 0 0 0 0 0 0 -3.1087 1.7138 -1.2095 C 0 0 0 0 0 0 -4.4067 1.6195 -0.9601 N 0 0 0 0 0 0 0.7248 -1.1976 0.2766 C 0 0 0 0 0 0 1.0919 -2.2828 0.9711 N 0 0 0 0 0 0 0.1365 -2.9713 1.5793 C 0 0 0 0 0 0 -1.1634 -2.6918 1.5656 N 0 0 0 0 0 0 1.7011 -0.4859 -0.3276 N 0 0 0 0 0 0 3.0494 -0.5395 -0.3657 C 0 0 0 0 0 0 3.7411 -1.7641 -0.5044 C 0 0 0 0 0 0 5.1485 -1.7870 -0.5625 C 0 0 0 0 0 0 5.8771 -0.5845 -0.4897 C 0 0 0 0 0 0 5.1954 0.6393 -0.3605 C 0 0 0 0 0 0 3.7881 0.6621 -0.3024 C 0 0 0 0 0 0 6.2323 2.3689 -0.2626 Br 0 0 0 0 0 0 -8.3475 0.0414 -0.3157 N 0 3 0 0 0 0 -8.9885 1.8433 0.6414 H 0 0 0 0 0 0 -9.8852 0.4017 1.1194 H 0 0 0 0 0 0 -8.2653 0.6612 1.7348 H 0 0 0 0 0 0 -8.9283 -0.5673 -2.2791 H 0 0 0 0 0 0 -10.2678 -0.3522 -1.1623 H 0 0 0 0 0 0 -9.4504 1.0602 -1.8370 H 0 0 0 0 0 0 -7.0219 1.5848 -0.8965 H 0 0 0 0 0 0 -6.7289 0.0510 -1.6768 H 0 0 0 0 0 0 -5.8978 -0.9198 0.5132 H 0 0 0 0 0 0 -6.0321 0.6701 1.2444 H 0 0 0 0 0 0 -3.6546 -1.8905 1.3637 H 0 0 0 0 0 0 -0.3613 0.9671 -1.0836 H 0 0 0 0 0 0 -2.6504 2.4920 -1.8036 H 0 0 0 0 0 0 0.4420 -3.8439 2.1366 H 0 0 0 0 0 0 1.3417 0.3888 -0.6657 H 0 0 0 0 0 0 3.1984 -2.6970 -0.5637 H 0 0 0 0 0 0 5.6682 -2.7288 -0.6624 H 0 0 0 0 0 0 6.9567 -0.5972 -0.5333 H 0 0 0 0 0 0 3.2927 1.6158 -0.2002 H 0 0 0 0 0 0 -8.2536 -0.9275 -0.0401 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 13 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 7 37 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > ZINC03815233 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -21.4709 > 8.35404e-05 > 1 $$$$ ZINC04617795 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.9424 1.7832 0.8753 C 0 0 0 0 0 0 3.5364 1.7123 0.9234 C 0 0 0 0 0 0 2.8606 0.5592 0.4642 C 0 0 0 0 0 0 3.6150 -0.5277 -0.0287 C 0 0 0 0 0 0 5.0212 -0.4571 -0.0768 C 0 0 0 0 0 0 5.6862 0.6980 0.3740 C 0 0 0 0 0 0 6.0837 -2.0189 -0.7902 Br 0 0 0 0 0 0 1.5161 0.4577 0.5178 N 0 0 0 0 0 0 0.4732 1.2749 0.2525 C 0 0 0 0 0 0 -0.8574 0.8015 0.3334 C 0 0 0 0 0 0 -1.1889 -0.5268 0.7107 C 0 0 0 0 0 0 -2.5473 -0.9040 0.7616 C 0 0 0 0 0 0 -3.1331 -2.1359 1.0973 C 0 0 0 0 0 0 -4.4488 -2.0411 1.0108 N 0 0 0 0 0 0 -4.7004 -0.7370 0.6158 N 0 0 0 0 0 0 -3.5440 0.0292 0.4432 C 0 0 0 0 0 0 -3.2290 1.3455 0.0697 C 0 0 0 0 0 0 -1.8757 1.7434 0.0139 C 0 0 0 0 0 0 -1.5558 3.0008 -0.3380 N 0 0 0 0 0 0 -0.2701 3.3312 -0.3770 C 0 0 0 0 0 0 0.7548 2.5369 -0.0999 N 0 0 0 0 0 0 -6.0830 -0.3242 0.4210 C 0 0 1 0 0 0 -6.5576 -0.6300 -1.0099 C 0 0 0 0 0 0 -7.9959 -0.1679 -1.2805 C 0 0 0 0 0 0 -8.3076 -0.3640 -2.6467 O 0 0 0 0 0 0 -6.8396 -1.0570 1.3577 O 0 0 0 0 0 0 5.4482 2.6718 1.2233 H 0 0 0 0 0 0 2.9805 2.5535 1.3132 H 0 0 0 0 0 0 3.1304 -1.4248 -0.3838 H 0 0 0 0 0 0 6.7646 0.7477 0.3345 H 0 0 0 0 0 0 1.1997 -0.4926 0.5976 H 0 0 0 0 0 0 -0.4315 -1.2522 0.9644 H 0 0 0 0 0 0 -2.6016 -3.0321 1.3838 H 0 0 0 0 0 0 -4.0111 2.0493 -0.1725 H 0 0 0 0 0 0 -0.0366 4.3462 -0.6607 H 0 0 0 0 0 0 -6.1690 0.7415 0.6386 H 0 0 0 0 0 0 -5.8891 -0.1334 -1.7145 H 0 0 0 0 0 0 -6.4701 -1.6987 -1.2113 H 0 0 0 0 0 0 -8.6962 -0.7291 -0.6594 H 0 0 0 0 0 0 -8.1148 0.8873 -1.0313 H 0 0 0 0 0 0 -9.2230 -0.1671 -2.7844 H 0 0 0 0 0 0 -6.2501 -1.7673 1.6021 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04617795 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22_R_26_15_23_36 > -44.797 > 8.21534e-05 > 1 $$$$ ZINC03815239 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.8579 -0.5691 2.4343 C 0 0 0 0 0 0 -8.8617 0.7316 0.6100 C 0 0 0 0 0 0 -6.3913 0.5237 0.7848 C 0 0 0 0 0 0 -6.0300 0.6354 -0.7107 C 0 0 0 0 0 0 -4.6638 1.0857 -0.8731 N 0 0 0 0 0 0 -4.2700 2.3870 -1.2236 C 0 0 0 0 0 0 -2.9038 2.4930 -1.2858 C 0 0 0 0 0 0 -2.4766 1.1892 -0.9595 C 0 0 0 0 0 0 -3.5312 0.2966 -0.7042 C 0 0 0 0 0 0 -3.2907 -1.0464 -0.3678 C 0 0 0 0 0 0 -1.9653 -1.5172 -0.2725 C 0 0 0 0 0 0 -0.8923 -0.6233 -0.5285 C 0 0 0 0 0 0 -1.1454 0.7284 -0.8753 C 0 0 0 0 0 0 0.4076 -1.1674 -0.4165 C 0 0 0 0 0 0 0.6060 -2.4505 -0.0834 N 0 0 0 0 0 0 -0.4671 -3.1970 0.1351 C 0 0 0 0 0 0 -1.7336 -2.7967 0.0635 N 0 0 0 0 0 0 1.5010 -0.4017 -0.6231 N 0 0 0 0 0 0 2.8334 -0.5653 -0.4839 C 0 0 0 0 0 0 3.4858 -1.7447 -0.9090 C 0 0 0 0 0 0 4.8812 -1.8790 -0.7696 C 0 0 0 0 0 0 5.6380 -0.8322 -0.2095 C 0 0 0 0 0 0 4.9968 0.3485 0.2081 C 0 0 0 0 0 0 3.6016 0.4829 0.0678 C 0 0 0 0 0 0 6.0755 1.8561 1.0079 Br 0 0 0 0 0 0 -7.7143 -0.1124 1.0295 N 0 3 0 0 0 0 -7.8222 0.2709 3.1307 H 0 0 0 0 0 0 -8.8058 -1.0893 2.5835 H 0 0 0 0 0 0 -7.0625 -1.2655 2.7064 H 0 0 0 0 0 0 -8.8812 1.6757 1.1578 H 0 0 0 0 0 0 -8.8278 0.9601 -0.4557 H 0 0 0 0 0 0 -9.8086 0.2206 0.7939 H 0 0 0 0 0 0 -5.6214 -0.0749 1.2759 H 0 0 0 0 0 0 -6.3516 1.5078 1.2563 H 0 0 0 0 0 0 -6.6855 1.3326 -1.2337 H 0 0 0 0 0 0 -6.1251 -0.3291 -1.2122 H 0 0 0 0 0 0 -5.0110 3.1524 -1.4094 H 0 0 0 0 0 0 -2.2610 3.3295 -1.5233 H 0 0 0 0 0 0 -4.1052 -1.7284 -0.1827 H 0 0 0 0 0 0 -0.3400 1.4165 -1.0813 H 0 0 0 0 0 0 -0.2974 -4.2285 0.4043 H 0 0 0 0 0 0 1.2386 0.5625 -0.7275 H 0 0 0 0 0 0 2.9210 -2.5574 -1.3436 H 0 0 0 0 0 0 5.3698 -2.7865 -1.0930 H 0 0 0 0 0 0 6.7084 -0.9308 -0.1000 H 0 0 0 0 0 0 3.1366 1.3992 0.3988 H 0 0 0 0 0 0 -7.7425 -0.9523 0.4652 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 26 1 M END > ZINC03815239 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -28.5641 > 6.46817e-05 > 1 $$$$ ZINC03815188 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.8072 1.9237 1.0155 C 0 0 0 0 0 0 3.4091 1.7929 0.9049 C 0 0 0 0 0 0 2.8370 0.5925 0.4263 C 0 0 0 0 0 0 3.6856 -0.4800 0.0754 C 0 0 0 0 0 0 5.0839 -0.3493 0.1858 C 0 0 0 0 0 0 5.6462 0.8521 0.6548 C 0 0 0 0 0 0 6.2824 -1.8915 -0.3264 Br 0 0 0 0 0 0 1.5004 0.4341 0.3297 N 0 0 0 0 0 0 0.4647 1.1923 -0.0926 C 0 0 0 0 0 0 -0.8466 0.6641 -0.1441 C 0 0 0 0 0 0 -1.1679 -0.6604 0.2548 C 0 0 0 0 0 0 -2.5070 -1.0951 0.1657 C 0 0 0 0 0 0 -3.0804 -2.3348 0.4938 C 0 0 0 0 0 0 -4.3794 -2.3027 0.2501 N 0 0 0 0 0 0 -4.6334 -1.0294 -0.2338 N 0 0 0 0 0 0 -3.4950 -0.2216 -0.3103 C 0 0 0 0 0 0 -3.1905 1.0912 -0.7042 C 0 0 0 0 0 0 -1.8564 1.5456 -0.6229 C 0 0 0 0 0 0 -1.5467 2.7997 -0.9951 N 0 0 0 0 0 0 -0.2794 3.1851 -0.9002 C 0 0 0 0 0 0 0.7363 2.4493 -0.4699 N 0 0 0 0 0 0 -6.0022 -0.6796 -0.5854 C 0 0 2 0 0 0 -6.7697 -0.1439 0.6354 C 0 0 0 0 0 0 -8.2056 0.2855 0.3048 C 0 0 0 0 0 0 -8.7949 0.8853 1.4428 O 0 0 0 0 0 0 -6.5950 -1.8686 -1.0565 O 0 0 0 0 0 0 5.2339 2.8478 1.3769 H 0 0 0 0 0 0 2.7791 2.6244 1.1880 H 0 0 0 0 0 0 3.2811 -1.4118 -0.2901 H 0 0 0 0 0 0 6.7191 0.9478 0.7372 H 0 0 0 0 0 0 1.2137 -0.5245 0.4205 H 0 0 0 0 0 0 -0.4181 -1.3396 0.6298 H 0 0 0 0 0 0 -2.5524 -3.1924 0.8856 H 0 0 0 0 0 0 -3.9662 1.7499 -1.0648 H 0 0 0 0 0 0 -0.0539 4.1964 -1.2031 H 0 0 0 0 0 0 -5.9846 0.0600 -1.3873 H 0 0 0 0 0 0 -6.2298 0.7129 1.0406 H 0 0 0 0 0 0 -6.7829 -0.8952 1.4265 H 0 0 0 0 0 0 -8.7970 -0.5786 -0.0029 H 0 0 0 0 0 0 -8.2144 0.9960 -0.5227 H 0 0 0 0 0 0 -9.7072 1.0593 1.2607 H 0 0 0 0 0 0 -6.0085 -2.5465 -0.7274 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03815188 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22_S_26_15_23_36 > -44.7983 > 0.000103644 > 1 $$$$ ZINC03815095 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.7565 -4.3080 -2.0778 C 0 0 0 0 0 0 4.9725 -4.6929 0.0178 C 0 0 0 0 0 0 4.2434 -2.3975 -0.6008 C 0 0 0 0 0 0 4.0502 -1.8027 0.8102 C 0 0 0 0 0 0 4.2781 -0.3718 0.7949 N 0 0 0 0 0 0 5.4530 0.2603 0.9902 C 0 0 0 0 0 0 5.4505 1.5804 0.8806 N 0 0 0 0 0 0 4.1198 1.8468 0.6089 C 0 0 0 0 0 0 3.3545 0.6436 0.5574 C 0 0 0 0 0 0 1.9705 0.6678 0.3013 C 0 0 0 0 0 0 1.3293 1.9109 0.0803 C 0 0 0 0 0 0 2.0731 3.1201 0.1042 C 0 0 0 0 0 0 3.4580 3.0715 0.3755 C 0 0 0 0 0 0 1.4645 4.2955 -0.1329 N 0 0 0 0 0 0 0.1613 4.2940 -0.3879 C 0 0 0 0 0 0 -0.6233 3.2249 -0.4310 N 0 0 0 0 0 0 -0.0547 2.0392 -0.1856 C 0 0 0 0 0 0 -0.8581 0.9523 -0.1942 N 0 0 0 0 0 0 -2.1605 0.7220 -0.4657 C 0 0 0 0 0 0 -2.8234 1.3694 -1.5330 C 0 0 0 0 0 0 -4.1763 1.0890 -1.8084 C 0 0 0 0 0 0 -4.8762 0.1509 -1.0258 C 0 0 0 0 0 0 -4.2204 -0.5040 0.0325 C 0 0 0 0 0 0 -2.8691 -0.2202 0.3109 C 0 0 0 0 0 0 -5.2068 -1.8663 1.1489 Br 0 0 0 0 0 0 3.9606 -3.8576 -0.6782 N 0 3 0 0 0 0 4.6593 -4.1686 -2.6757 H 0 0 0 0 0 0 3.4894 -5.3657 -2.1154 H 0 0 0 0 0 0 2.9471 -3.7545 -2.5573 H 0 0 0 0 0 0 4.7209 -5.7524 -0.0571 H 0 0 0 0 0 0 5.9659 -4.5562 -0.4141 H 0 0 0 0 0 0 5.0314 -4.4577 1.0808 H 0 0 0 0 0 0 3.5716 -1.8692 -1.2813 H 0 0 0 0 0 0 5.2545 -2.1972 -0.9622 H 0 0 0 0 0 0 4.7394 -2.2413 1.5328 H 0 0 0 0 0 0 3.0409 -1.9843 1.1822 H 0 0 0 0 0 0 6.3671 -0.2752 1.2048 H 0 0 0 0 0 0 1.4143 -0.2548 0.2680 H 0 0 0 0 0 0 4.0253 3.9905 0.4009 H 0 0 0 0 0 0 -0.3018 5.2497 -0.5814 H 0 0 0 0 0 0 -0.4338 0.2118 0.3314 H 0 0 0 0 0 0 -2.3034 2.0935 -2.1446 H 0 0 0 0 0 0 -4.6771 1.5970 -2.6199 H 0 0 0 0 0 0 -5.9141 -0.0668 -1.2339 H 0 0 0 0 0 0 -2.3963 -0.7333 1.1342 H 0 0 0 0 0 0 3.0777 -4.0148 -0.2093 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 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 38 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > ZINC03815095 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -13.9911 > 6.86253e-05 > 1 $$$$ ZINC03815103 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.9115 1.8735 0.7561 C 0 0 0 0 0 0 3.5074 1.7896 0.6812 C 0 0 0 0 0 0 2.8767 0.5556 0.4047 C 0 0 0 0 0 0 3.6727 -0.5959 0.2203 C 0 0 0 0 0 0 5.0770 -0.5122 0.2950 C 0 0 0 0 0 0 5.6978 0.7219 0.5619 C 0 0 0 0 0 0 6.2003 -2.1679 0.0224 Br 0 0 0 0 0 0 1.5334 0.4438 0.3471 N 0 0 0 0 0 0 0.5225 1.1679 -0.1819 C 0 0 0 0 0 0 -0.8047 0.6842 -0.1564 C 0 0 0 0 0 0 -1.1689 -0.5547 0.4286 C 0 0 0 0 0 0 -2.5180 -0.9652 0.4104 C 0 0 0 0 0 0 -3.0420 -2.1620 0.9413 C 0 0 0 0 0 0 -4.3781 -2.0542 0.6528 C 0 0 0 0 0 0 -4.6665 -0.8505 -0.0122 N 0 0 0 0 0 0 -3.4842 -0.1351 -0.1863 C 0 0 0 0 0 0 -3.1318 1.0963 -0.7684 C 0 0 0 0 0 0 -1.7854 1.5177 -0.7573 C 0 0 0 0 0 0 -1.4378 2.6934 -1.3096 N 0 0 0 0 0 0 -0.1579 3.0442 -1.2723 C 0 0 0 0 0 0 0.8359 2.3461 -0.7397 N 0 0 0 0 0 0 -5.9875 -0.4488 -0.4668 C 0 0 2 0 0 0 -6.9960 -0.3371 0.6915 C 0 0 0 0 0 0 -8.3669 0.1932 0.2478 C 0 0 0 0 0 0 -9.2055 0.3490 1.3772 O 0 0 0 0 0 0 -6.3914 -1.4299 -1.3948 O 0 0 0 0 0 0 5.3830 2.8232 0.9623 H 0 0 0 0 0 0 2.9179 2.6826 0.8351 H 0 0 0 0 0 0 3.2221 -1.5545 0.0115 H 0 0 0 0 0 0 6.7750 0.7812 0.6178 H 0 0 0 0 0 0 1.2049 -0.4745 0.5894 H 0 0 0 0 0 0 -0.4370 -1.1949 0.8953 H 0 0 0 0 0 0 -2.4787 -2.9370 1.4410 H 0 0 0 0 0 0 -5.1830 -2.7430 0.8704 H 0 0 0 0 0 0 -3.8809 1.7261 -1.2238 H 0 0 0 0 0 0 0.0996 3.9920 -1.7203 H 0 0 0 0 0 0 -5.9057 0.5090 -0.9824 H 0 0 0 0 0 0 -7.1218 -1.3037 1.1799 H 0 0 0 0 0 0 -6.5865 0.3345 1.4474 H 0 0 0 0 0 0 -8.2617 1.1532 -0.2594 H 0 0 0 0 0 0 -8.8295 -0.4986 -0.4582 H 0 0 0 0 0 0 -10.0662 0.6177 1.0890 H 0 0 0 0 0 0 -5.6307 -1.9652 -1.5715 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03815103 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22_S_26_15_23_37 > -53.5203 > 0.00012039 > 1 $$$$ ZINC03815209 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.8699 0.5284 -2.4133 C 0 0 0 0 0 0 -8.8537 -0.7845 -0.5875 C 0 0 0 0 0 0 -6.3858 -0.5372 -0.7605 C 0 0 0 0 0 0 -6.0288 -0.6478 0.7370 C 0 0 0 0 0 0 -4.6542 -1.0725 0.9133 N 0 0 0 0 0 0 -4.2096 -2.2864 1.2977 C 0 0 0 0 0 0 -2.8943 -2.4480 1.3706 N 0 0 0 0 0 0 -2.4282 -1.1984 1.0174 C 0 0 0 0 0 0 -3.5046 -0.3120 0.7254 C 0 0 0 0 0 0 -3.2704 1.0196 0.3406 C 0 0 0 0 0 0 -1.9504 1.4976 0.2275 C 0 0 0 0 0 0 -0.8706 0.6248 0.5148 C 0 0 0 0 0 0 -1.1095 -0.7135 0.9102 C 0 0 0 0 0 0 0.4242 1.1728 0.3828 C 0 0 0 0 0 0 0.6106 2.4445 0.0023 N 0 0 0 0 0 0 -0.4683 3.1742 -0.2431 C 0 0 0 0 0 0 -1.7312 2.7646 -0.1550 N 0 0 0 0 0 0 1.5243 0.4253 0.6178 N 0 0 0 0 0 0 2.8553 0.5972 0.4730 C 0 0 0 0 0 0 3.4956 1.7980 0.8542 C 0 0 0 0 0 0 4.8896 1.9411 0.7100 C 0 0 0 0 0 0 5.6571 0.8821 0.1889 C 0 0 0 0 0 0 5.0282 -0.3196 -0.1847 C 0 0 0 0 0 0 3.6343 -0.4630 -0.0393 C 0 0 0 0 0 0 6.1226 -1.8442 -0.9290 Br 0 0 0 0 0 0 -7.7194 0.0767 -1.0076 N 0 3 0 0 0 0 -7.8207 -0.3121 -3.1083 H 0 0 0 0 0 0 -8.8260 1.0330 -2.5636 H 0 0 0 0 0 0 -7.0859 1.2372 -2.6866 H 0 0 0 0 0 0 -8.8183 -1.0081 0.4792 H 0 0 0 0 0 0 -9.8084 -0.2897 -0.7750 H 0 0 0 0 0 0 -8.8568 -1.7309 -1.1317 H 0 0 0 0 0 0 -6.3291 -1.5181 -1.2373 H 0 0 0 0 0 0 -5.6261 0.0775 -1.2481 H 0 0 0 0 0 0 -6.1450 0.3132 1.2406 H 0 0 0 0 0 0 -6.6746 -1.3592 1.2533 H 0 0 0 0 0 0 -4.8824 -3.1009 1.5269 H 0 0 0 0 0 0 -4.0896 1.6892 0.1311 H 0 0 0 0 0 0 -0.2984 -1.3872 1.1391 H 0 0 0 0 0 0 -0.3077 4.1965 -0.5503 H 0 0 0 0 0 0 1.2763 -0.5381 0.7626 H 0 0 0 0 0 0 2.9227 2.6205 1.2588 H 0 0 0 0 0 0 5.3690 2.8647 0.9998 H 0 0 0 0 0 0 6.7265 0.9874 0.0758 H 0 0 0 0 0 0 3.1789 -1.3959 -0.3357 H 0 0 0 0 0 0 -7.7639 0.9176 -0.4456 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 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 38 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > ZINC03815209 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -42.4339 > 8.25783e-05 > 1 $$$$ ZINC03815306 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.5908 -0.0156 -0.2555 C 0 0 0 0 0 0 -8.1002 1.8435 1.2690 C 0 0 0 0 0 0 -6.2611 0.3919 0.5068 C 0 0 0 0 0 0 -5.4913 -0.1241 -0.7266 C 0 0 0 0 0 0 -4.1832 -0.6324 -0.3489 N 0 0 0 0 0 0 -2.9774 0.0631 -0.3572 C 0 0 0 0 0 0 -2.6146 1.3762 -0.7057 C 0 0 0 0 0 0 -1.2720 1.7887 -0.5962 C 0 0 0 0 0 0 -0.2983 0.8643 -0.1403 C 0 0 0 0 0 0 -0.6653 -0.4567 0.2118 C 0 0 0 0 0 0 -2.0076 -0.8734 0.1099 C 0 0 0 0 0 0 -2.5865 -2.0910 0.4052 N 0 0 0 0 0 0 -3.8562 -1.8634 0.1023 C 0 0 0 0 0 0 -5.1221 -3.0148 0.2895 Cl 0 0 0 0 0 0 1.0273 1.3459 -0.0609 C 0 0 0 0 0 0 1.3349 2.6075 -0.3922 N 0 0 0 0 0 0 0.3481 3.3898 -0.8059 C 0 0 0 0 0 0 -0.9320 3.0453 -0.9188 N 0 0 0 0 0 0 2.0363 0.5445 0.3444 N 0 0 0 0 0 0 3.3781 0.6580 0.4384 C 0 0 0 0 0 0 3.9916 1.8253 0.9469 C 0 0 0 0 0 0 5.3940 1.9071 1.0525 C 0 0 0 0 0 0 6.1957 0.8193 0.6571 C 0 0 0 0 0 0 5.5920 -0.3494 0.1584 C 0 0 0 0 0 0 4.1896 -0.4312 0.0531 C 0 0 0 0 0 0 6.7348 -1.9155 -0.4048 Br 0 0 0 0 0 0 -7.5831 0.9889 0.1713 N 0 3 0 0 0 0 -9.5397 0.4647 -0.5012 H 0 0 0 0 0 0 -8.2721 -0.5578 -1.1461 H 0 0 0 0 0 0 -8.7823 -0.7461 0.5330 H 0 0 0 0 0 0 -7.3952 2.6396 1.5153 H 0 0 0 0 0 0 -9.0393 2.3220 0.9851 H 0 0 0 0 0 0 -8.2804 1.2611 2.1747 H 0 0 0 0 0 0 -6.3925 -0.4071 1.2396 H 0 0 0 0 0 0 -5.6422 1.1488 0.9940 H 0 0 0 0 0 0 -5.3475 0.6744 -1.4558 H 0 0 0 0 0 0 -6.0294 -0.9181 -1.2447 H 0 0 0 0 0 0 -3.3505 2.0807 -1.0611 H 0 0 0 0 0 0 0.0644 -1.1664 0.5704 H 0 0 0 0 0 0 0.6055 4.4044 -1.0692 H 0 0 0 0 0 0 1.7295 -0.4108 0.4043 H 0 0 0 0 0 0 3.3923 2.6694 1.2573 H 0 0 0 0 0 0 5.8539 2.8058 1.4370 H 0 0 0 0 0 0 7.2718 0.8775 0.7356 H 0 0 0 0 0 0 3.7548 -1.3399 -0.3354 H 0 0 0 0 0 0 -7.4367 1.6115 -0.6134 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 27 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 13 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 7 38 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 M CHG 1 27 1 M END > ZINC03815306 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -43.4337 > 6.45003e-05 > 1 $$$$ ZINC03815208 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.4300 -0.4655 1.9217 C 0 0 0 0 0 0 -7.2821 -1.5922 2.2935 C 0 0 0 0 0 0 -7.5326 0.0344 0.4287 C 0 0 0 0 0 0 -6.0992 0.5944 0.3807 C 0 0 0 0 0 0 -5.6705 1.0306 -1.0317 C 0 0 0 0 0 0 -4.2881 1.4631 -1.0375 N 0 0 0 0 0 0 -3.8515 2.7946 -1.1168 C 0 0 0 0 0 0 -2.4820 2.8719 -1.0928 C 0 0 0 0 0 0 -2.0976 1.5182 -0.9964 C 0 0 0 0 0 0 -3.1813 0.6244 -0.9645 C 0 0 0 0 0 0 -2.9858 -0.7641 -0.8735 C 0 0 0 0 0 0 -1.6772 -1.2831 -0.7999 C 0 0 0 0 0 0 -0.5748 -0.3883 -0.8328 C 0 0 0 0 0 0 -0.7823 1.0110 -0.9350 C 0 0 0 0 0 0 0.7065 -0.9801 -0.7590 C 0 0 0 0 0 0 0.8638 -2.3076 -0.6576 N 0 0 0 0 0 0 -0.2336 -3.0503 -0.6349 C 0 0 0 0 0 0 -1.4866 -2.6091 -0.6923 N 0 0 0 0 0 0 1.8234 -0.2204 -0.7655 N 0 0 0 0 0 0 3.1424 -0.4423 -0.5865 C 0 0 0 0 0 0 3.7986 -1.5416 -1.1849 C 0 0 0 0 0 0 5.1810 -1.7369 -0.9969 C 0 0 0 0 0 0 5.9211 -0.8309 -0.2136 C 0 0 0 0 0 0 5.2765 0.2707 0.3783 C 0 0 0 0 0 0 3.8944 0.4665 0.1892 C 0 0 0 0 0 0 6.3317 1.5765 1.4997 Br 0 0 0 0 0 0 -7.9548 -0.3626 1.8006 N 0 3 0 0 0 0 -9.8273 -1.2498 1.2746 H 0 0 0 0 0 0 -9.7245 -0.6948 2.9474 H 0 0 0 0 0 0 -9.9148 0.4739 1.6500 H 0 0 0 0 0 0 -6.1996 -1.4722 2.3442 H 0 0 0 0 0 0 -7.6172 -1.8419 3.3018 H 0 0 0 0 0 0 -7.4964 -2.4478 1.6504 H 0 0 0 0 0 0 -8.2075 0.8065 0.0533 H 0 0 0 0 0 0 -7.6334 -0.8147 -0.2508 H 0 0 0 0 0 0 -5.3897 -0.1534 0.7346 H 0 0 0 0 0 0 -6.0048 1.4477 1.0544 H 0 0 0 0 0 0 -6.2977 1.8441 -1.3997 H 0 0 0 0 0 0 -5.7696 0.2082 -1.7422 H 0 0 0 0 0 0 -4.5713 3.5978 -1.1898 H 0 0 0 0 0 0 -1.8126 3.7196 -1.1376 H 0 0 0 0 0 0 -3.8263 -1.4396 -0.8594 H 0 0 0 0 0 0 0.0455 1.7022 -0.9694 H 0 0 0 0 0 0 -0.0977 -4.1179 -0.5510 H 0 0 0 0 0 0 1.5823 0.7536 -0.7102 H 0 0 0 0 0 0 3.2462 -2.2454 -1.7915 H 0 0 0 0 0 0 5.6723 -2.5830 -1.4548 H 0 0 0 0 0 0 6.9815 -0.9768 -0.0662 H 0 0 0 0 0 0 3.4258 1.3193 0.6568 H 0 0 0 0 0 0 -7.6785 0.3884 2.4208 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 27 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 27 1 M END > ZINC03815208 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -27.3422 > 5.85409e-05 > 1 $$$$ ZINC03815067 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.3083 1.9265 -1.5940 C 0 0 0 0 0 0 -3.4409 1.5459 0.8807 C 0 0 0 0 0 0 -3.7565 0.0745 0.7999 C 0 0 0 0 0 0 -4.9855 -0.5252 0.9426 C 0 0 0 0 0 0 -4.8986 -1.9071 0.7683 N 0 0 0 0 0 0 -3.5947 -2.2790 0.5021 C 0 0 0 0 0 0 -2.9180 -1.0455 0.5375 C 0 0 0 0 0 0 -1.5227 -1.0325 0.3112 C 0 0 0 0 0 0 -0.8386 -2.2477 0.0495 C 0 0 0 0 0 0 -1.5406 -3.4823 0.0012 C 0 0 0 0 0 0 -2.9310 -3.4881 0.2376 C 0 0 0 0 0 0 -0.8913 -4.6278 -0.2683 N 0 0 0 0 0 0 0.4168 -4.5692 -0.4862 C 0 0 0 0 0 0 1.1684 -3.4766 -0.4628 N 0 0 0 0 0 0 0.5536 -2.3194 -0.1853 C 0 0 0 0 0 0 1.3232 -1.2097 -0.1294 N 0 0 0 0 0 0 2.6310 -0.9374 -0.3214 C 0 0 0 0 0 0 3.3570 -1.5118 -1.3892 C 0 0 0 0 0 0 4.7156 -1.1936 -1.5819 C 0 0 0 0 0 0 5.3586 -0.2918 -0.7128 C 0 0 0 0 0 0 4.6403 0.2904 0.3477 C 0 0 0 0 0 0 3.2818 -0.0286 0.5411 C 0 0 0 0 0 0 5.5541 1.5917 1.5918 Br 0 0 0 0 0 0 -4.2326 3.6773 -0.0929 C 0 0 0 0 0 0 -5.6481 3.6708 0.4588 C 0 0 0 0 0 0 -6.4125 2.7985 -0.0168 O 0 0 0 0 0 0 -3.9665 2.2495 -0.3106 N 0 3 1 0 0 0 -5.8682 4.4035 1.4350 O 0 5 0 0 0 0 -3.8406 2.3950 -2.4229 H 0 0 0 0 0 0 -2.2768 2.2789 -1.6027 H 0 0 0 0 0 0 -3.3090 0.8516 -1.7772 H 0 0 0 0 0 0 -3.9089 1.9309 1.7894 H 0 0 0 0 0 0 -2.3693 1.7135 0.9836 H 0 0 0 0 0 0 -5.9502 -0.0745 1.1527 H 0 0 0 0 0 0 -5.6976 -2.5256 0.8371 H 0 0 0 0 0 0 -0.9881 -0.0971 0.3338 H 0 0 0 0 0 0 -3.4770 -4.4196 0.2102 H 0 0 0 0 0 0 0.9169 -5.5002 -0.7063 H 0 0 0 0 0 0 0.8412 -0.4843 0.3693 H 0 0 0 0 0 0 2.8785 -2.2069 -2.0649 H 0 0 0 0 0 0 5.2635 -1.6443 -2.3965 H 0 0 0 0 0 0 6.4007 -0.0452 -0.8560 H 0 0 0 0 0 0 2.7572 0.4295 1.3659 H 0 0 0 0 0 0 -3.5198 4.1385 0.5930 H 0 0 0 0 0 0 -4.2372 4.2482 -1.0218 H 0 0 0 0 0 0 -4.9655 1.9990 -0.3558 H 0 0 0 0 0 0 1 27 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 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 36 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 27 46 1 0 0 0 M CHG 2 27 1 28 -1 M END > ZINC03815067 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 27_S_24_2_1_46 > -145.808 > 7.07164e-05 > 1 $$$$ ZINC03815382 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 4.3215 -2.3071 0.5845 C 0 0 0 0 0 0 2.9334 -2.1081 0.4504 C 0 0 0 0 0 0 2.4277 -0.8592 0.0294 C 0 0 0 0 0 0 3.3333 0.1842 -0.2709 C 0 0 0 0 0 0 4.7213 -0.0139 -0.1368 C 0 0 0 0 0 0 5.2160 -1.2598 0.2921 C 0 0 0 0 0 0 5.8180 1.2667 -0.5027 Cl 0 0 0 0 0 0 1.0935 -0.7107 -0.1033 N 0 0 0 0 0 0 0.2022 0.2685 0.1423 C 0 0 0 0 0 0 -1.1672 0.0241 0.0330 C 0 0 0 0 0 0 -2.0568 1.1025 0.3147 C 0 0 0 0 0 0 -3.4523 0.6900 0.1549 C 0 0 0 0 0 0 -4.6755 1.3748 0.3137 C 0 0 0 0 0 0 -5.8939 0.7080 0.0874 C 0 0 0 0 0 0 -5.8635 -0.6429 -0.2965 C 0 0 0 0 0 0 -4.7308 -1.3536 -0.4650 N 0 0 0 0 0 0 -3.5674 -0.6775 -0.2384 C 0 0 0 0 0 0 -2.0040 -1.4618 -0.4157 S 0 0 0 0 0 0 -1.6004 2.3065 0.6738 N 0 0 0 0 0 0 -0.2727 2.4074 0.7442 C 0 0 0 0 0 0 0.6411 1.4762 0.5049 N 0 0 0 0 0 0 4.7007 -3.2637 0.9127 H 0 0 0 0 0 0 2.2641 -2.9241 0.6826 H 0 0 0 0 0 0 2.9733 1.1456 -0.6063 H 0 0 0 0 0 0 6.2811 -1.4091 0.3942 H 0 0 0 0 0 0 0.6156 -1.5833 -0.2592 H 0 0 0 0 0 0 -4.6681 2.4135 0.6099 H 0 0 0 0 0 0 -6.8361 1.2220 0.2057 H 0 0 0 0 0 0 -6.7862 -1.1750 -0.4754 H 0 0 0 0 0 0 0.1088 3.3748 1.0342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 M END > ZINC03815382 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -94.0304 > 0.000192656 > 1 $$$$ ZINC03815179 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -6.2811 0.2171 -0.0282 C 0 0 0 0 0 0 -5.5975 -0.8571 0.5722 C 0 0 0 0 0 0 -4.1925 -0.8355 0.6666 C 0 0 0 0 0 0 -3.4579 0.2576 0.1556 C 0 0 0 0 0 0 -4.1507 1.3348 -0.4375 C 0 0 0 0 0 0 -5.5561 1.3136 -0.5320 C 0 0 0 0 0 0 -2.1150 0.3206 0.2471 N 0 0 0 0 0 0 -1.0931 -0.5472 0.1220 C 0 0 0 0 0 0 0.2256 -0.0874 0.1065 C 0 0 0 0 0 0 1.2604 -1.0570 -0.0375 C 0 0 0 0 0 0 2.5796 -0.4277 -0.0347 C 0 0 0 0 0 0 3.8694 -0.9962 -0.1501 C 0 0 0 0 0 0 5.0328 -0.2038 -0.1241 C 0 0 0 0 0 0 4.9299 1.1916 0.0196 C 0 0 0 0 0 0 3.6635 1.7904 0.1367 C 0 0 0 0 0 0 2.5019 0.9956 0.1104 C 0 0 0 0 0 0 0.8399 1.5593 0.2416 S 0 0 0 0 0 0 6.2380 -0.7774 -0.2360 N 0 0 0 0 0 0 0.9871 -2.3598 -0.1561 N 0 0 0 0 0 0 -0.3087 -2.6637 -0.1293 C 0 0 0 0 0 0 -1.3492 -1.8522 0.0006 N 0 0 0 0 0 0 -7.3591 0.1996 -0.1011 H 0 0 0 0 0 0 -6.1483 -1.7002 0.9623 H 0 0 0 0 0 0 -3.6848 -1.6661 1.1350 H 0 0 0 0 0 0 -3.6139 2.1847 -0.8327 H 0 0 0 0 0 0 -6.0780 2.1396 -0.9926 H 0 0 0 0 0 0 -1.7690 1.2652 0.2268 H 0 0 0 0 0 0 3.9368 -2.0687 -0.2602 H 0 0 0 0 0 0 5.8143 1.8117 0.0410 H 0 0 0 0 0 0 3.5825 2.8616 0.2471 H 0 0 0 0 0 0 6.3426 -1.7778 -0.3301 H 0 0 0 0 0 0 7.0908 -0.2375 -0.2099 H 0 0 0 0 0 0 -0.5439 -3.7131 -0.2246 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 21 2 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 M END > ZINC03815179 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -88.2265 > 6.23373e-05 > 1 $$$$ ZINC03815112 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -6.1954 -1.9565 0.8852 C 0 0 0 0 0 0 -5.3708 -0.8289 0.2987 C 0 0 0 0 0 0 -6.0055 0.3305 -0.1908 C 0 0 0 0 0 0 -5.2363 1.3744 -0.7380 C 0 0 0 0 0 0 -3.8340 1.2636 -0.7971 C 0 0 0 0 0 0 -3.1877 0.1089 -0.3040 C 0 0 0 0 0 0 -3.9658 -0.9378 0.2360 C 0 0 0 0 0 0 -1.8498 -0.0411 -0.3646 N 0 0 0 0 0 0 -0.7762 0.7511 -0.1844 C 0 0 0 0 0 0 0.5073 0.2017 -0.1439 C 0 0 0 0 0 0 1.6004 1.0937 0.0586 C 0 0 0 0 0 0 2.8733 0.3757 0.0759 C 0 0 0 0 0 0 4.1945 0.8510 0.2455 C 0 0 0 0 0 0 5.3018 -0.0183 0.2301 C 0 0 0 0 0 0 5.1091 -1.3989 0.0427 C 0 0 0 0 0 0 3.8093 -1.9060 -0.1288 C 0 0 0 0 0 0 2.7039 -1.0344 -0.1131 C 0 0 0 0 0 0 1.0125 -1.4789 -0.3092 S 0 0 0 0 0 0 6.5390 0.4680 0.3939 N 0 0 0 0 0 0 1.4126 2.4085 0.2072 N 0 0 0 0 0 0 0.1418 2.8012 0.1516 C 0 0 0 0 0 0 -0.9467 2.0669 -0.0324 N 0 0 0 0 0 0 -6.4281 -2.6924 0.1153 H 0 0 0 0 0 0 -5.6540 -2.4572 1.6883 H 0 0 0 0 0 0 -7.1332 -1.5818 1.2966 H 0 0 0 0 0 0 -7.0814 0.4246 -0.1504 H 0 0 0 0 0 0 -5.7199 2.2633 -1.1150 H 0 0 0 0 0 0 -3.2604 2.0726 -1.2254 H 0 0 0 0 0 0 -3.4896 -1.8310 0.6131 H 0 0 0 0 0 0 -1.5696 -1.0073 -0.3640 H 0 0 0 0 0 0 4.3309 1.9129 0.3889 H 0 0 0 0 0 0 5.9496 -2.0774 0.0290 H 0 0 0 0 0 0 3.6593 -2.9657 -0.2729 H 0 0 0 0 0 0 6.7083 1.4562 0.5179 H 0 0 0 0 0 0 7.3539 -0.1279 0.3743 H 0 0 0 0 0 0 -0.0246 3.8613 0.2707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 22 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815112 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -87.7216 > 0.00011052 > 1 $$$$ ZINC03815061 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -3.6965 -2.9381 0.5439 C 0 0 0 0 0 0 -2.3374 -2.5935 0.4062 C 0 0 0 0 0 0 -1.9645 -1.2713 0.0818 C 0 0 0 0 0 0 -2.9733 -0.3012 -0.1185 C 0 0 0 0 0 0 -4.3318 -0.6450 0.0192 C 0 0 0 0 0 0 -4.6942 -1.9634 0.3515 C 0 0 0 0 0 0 -5.7641 0.7498 -0.2662 Br 0 0 0 0 0 0 -0.6545 -0.9814 -0.0574 N 0 0 0 0 0 0 0.1425 0.0575 0.2581 C 0 0 0 0 0 0 1.5271 -0.0400 0.1071 C 0 0 0 0 0 0 2.3104 1.0946 0.4684 C 0 0 0 0 0 0 3.7365 0.8436 0.2546 C 0 0 0 0 0 0 4.8632 1.6713 0.4720 C 0 0 0 0 0 0 6.1727 1.2319 0.1973 C 0 0 0 0 0 0 6.3889 -0.0626 -0.3081 C 0 0 0 0 0 0 5.2925 -0.9137 -0.5364 C 0 0 0 0 0 0 3.9845 -0.4705 -0.2602 C 0 0 0 0 0 0 2.4989 -1.3880 -0.4805 S 0 0 0 0 0 0 7.6332 -0.4819 -0.5701 N 0 0 0 0 0 0 1.7478 2.2124 0.9372 N 0 0 0 0 0 0 0.4206 2.1729 1.0350 C 0 0 0 0 0 0 -0.4044 1.1799 0.7301 N 0 0 0 0 0 0 -3.9740 -3.9505 0.7982 H 0 0 0 0 0 0 -1.5870 -3.3555 0.5613 H 0 0 0 0 0 0 -2.7174 0.7152 -0.3788 H 0 0 0 0 0 0 -5.7378 -2.2219 0.4561 H 0 0 0 0 0 0 -0.0943 -1.7845 -0.2917 H 0 0 0 0 0 0 4.7015 2.6662 0.8600 H 0 0 0 0 0 0 7.0026 1.8990 0.3795 H 0 0 0 0 0 0 5.4413 -1.9109 -0.9235 H 0 0 0 0 0 0 8.4335 0.1215 -0.4458 H 0 0 0 0 0 0 7.8163 -1.3928 -0.9656 H 0 0 0 0 0 0 -0.0468 3.0695 1.4133 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 22 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 M END > ZINC03815061 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -79.7899 > 4.61401e-05 > 1 $$$$ ZINC03815048 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -3.7711 -2.0356 0.9078 C 0 0 0 0 0 0 -2.3826 -1.7983 0.9155 C 0 0 0 0 0 0 -1.8677 -0.5427 0.5211 C 0 0 0 0 0 0 -2.7654 0.4760 0.1340 C 0 0 0 0 0 0 -4.1540 0.2389 0.1260 C 0 0 0 0 0 0 -4.6582 -1.0167 0.5117 C 0 0 0 0 0 0 -5.4232 1.7052 -0.4368 Br 0 0 0 0 0 0 -0.5442 -0.2815 0.5351 N 0 0 0 0 0 0 0.5764 -0.9525 0.2062 C 0 0 0 0 0 0 1.8112 -0.3011 0.1874 C 0 0 0 0 0 0 2.9555 -1.0682 -0.1785 C 0 0 0 0 0 0 4.1692 -0.2544 -0.1511 C 0 0 0 0 0 0 5.5114 -0.5957 -0.4375 C 0 0 0 0 0 0 6.5506 0.3503 -0.3508 C 0 0 0 0 0 0 6.2660 1.6744 0.0288 C 0 0 0 0 0 0 4.9427 2.0486 0.3205 C 0 0 0 0 0 0 3.9057 1.1006 0.2330 C 0 0 0 0 0 0 2.1983 1.3784 0.5568 S 0 0 0 0 0 0 7.8103 -0.0093 -0.6295 N 0 0 0 0 0 0 2.8572 -2.3628 -0.4951 N 0 0 0 0 0 0 1.6237 -2.8603 -0.4411 C 0 0 0 0 0 0 0.4944 -2.2458 -0.1150 N 0 0 0 0 0 0 -4.1530 -3.0007 1.2065 H 0 0 0 0 0 0 -1.7162 -2.5905 1.2264 H 0 0 0 0 0 0 -2.4043 1.4475 -0.1686 H 0 0 0 0 0 0 -5.7238 -1.1939 0.5037 H 0 0 0 0 0 0 -0.3349 0.6974 0.6450 H 0 0 0 0 0 0 5.7190 -1.6152 -0.7280 H 0 0 0 0 0 0 7.0536 2.4105 0.0994 H 0 0 0 0 0 0 4.7225 3.0648 0.6121 H 0 0 0 0 0 0 8.0443 -0.9521 -0.9067 H 0 0 0 0 0 0 8.5765 0.6465 -0.5786 H 0 0 0 0 0 0 1.5302 -3.9054 -0.6954 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 22 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 M END > ZINC03815048 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -84.7608 > 0.000111042 > 1 $$$$ ZINC03815120 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -3.7131 -1.9599 1.0094 C 0 0 0 0 0 0 -2.3151 -1.7896 0.9771 C 0 0 0 0 0 0 -1.7512 -0.5739 0.5282 C 0 0 0 0 0 0 -2.6089 0.4734 0.1272 C 0 0 0 0 0 0 -4.0069 0.3034 0.1592 C 0 0 0 0 0 0 -4.5604 -0.9131 0.5991 C 0 0 0 0 0 0 -5.2187 1.8097 -0.4240 Br 0 0 0 0 0 0 -0.4169 -0.3764 0.5032 N 0 0 0 0 0 0 0.6622 -1.1112 0.1716 C 0 0 0 0 0 0 1.9258 -0.5215 0.1037 C 0 0 0 0 0 0 3.0235 -1.3523 -0.2626 C 0 0 0 0 0 0 4.2776 -0.6002 -0.2910 C 0 0 0 0 0 0 5.5921 -1.0233 -0.5989 C 0 0 0 0 0 0 6.6825 -0.1337 -0.5705 C 0 0 0 0 0 0 6.4812 1.2145 -0.2292 C 0 0 0 0 0 0 5.1890 1.6733 0.0843 C 0 0 0 0 0 0 4.0954 0.7800 0.0546 C 0 0 0 0 0 0 2.4045 1.1464 0.4086 S 0 0 0 0 0 0 5.0072 2.9613 0.4095 N 0 0 0 0 0 0 2.8561 -2.6503 -0.5342 N 0 0 0 0 0 0 1.6021 -3.0863 -0.4362 C 0 0 0 0 0 0 0.5112 -2.4086 -0.1049 N 0 0 0 0 0 0 -4.1328 -2.8951 1.3496 H 0 0 0 0 0 0 -1.6795 -2.6022 1.2995 H 0 0 0 0 0 0 -2.2097 1.4158 -0.2168 H 0 0 0 0 0 0 -5.6330 -1.0390 0.6216 H 0 0 0 0 0 0 -0.1586 0.5944 0.5733 H 0 0 0 0 0 0 5.7490 -2.0597 -0.8620 H 0 0 0 0 0 0 7.6744 -0.4870 -0.8117 H 0 0 0 0 0 0 7.3257 1.8881 -0.2122 H 0 0 0 0 0 0 4.1057 3.2988 0.7145 H 0 0 0 0 0 0 5.7850 3.5958 0.5179 H 0 0 0 0 0 0 1.4535 -4.1333 -0.6538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 22 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 M END > ZINC03815120 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -76.6933 > 7.6077e-05 > 1 $$$$ ZINC03815084 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 4.1646 -1.9785 -0.9112 C 0 0 0 0 0 0 2.7688 -1.7889 -0.9154 C 0 0 0 0 0 0 2.2127 -0.5476 -0.5315 C 0 0 0 0 0 0 3.0767 0.5050 -0.1586 C 0 0 0 0 0 0 4.4726 0.3156 -0.1541 C 0 0 0 0 0 0 5.0179 -0.9260 -0.5292 C 0 0 0 0 0 0 5.6929 1.8301 0.3887 Br 0 0 0 0 0 0 0.8810 -0.3317 -0.5426 N 0 0 0 0 0 0 -0.2144 -1.0378 -0.2027 C 0 0 0 0 0 0 -1.4718 -0.4303 -0.1866 C 0 0 0 0 0 0 -2.5862 -1.2341 0.1910 C 0 0 0 0 0 0 -3.8289 -0.4654 0.1588 C 0 0 0 0 0 0 -5.1570 -0.8521 0.4525 C 0 0 0 0 0 0 -6.2273 0.0541 0.3584 C 0 0 0 0 0 0 -5.9943 1.3861 -0.0363 C 0 0 0 0 0 0 -4.6857 1.8062 -0.3348 C 0 0 0 0 0 0 -3.6159 0.8949 -0.2399 C 0 0 0 0 0 0 -1.9205 1.2301 -0.5726 S 0 0 0 0 0 0 -7.0219 2.2423 -0.1239 N 0 0 0 0 0 0 -7.4863 -0.3517 0.6539 F 0 0 0 0 0 0 -2.4423 -2.5199 0.5217 N 0 0 0 0 0 0 -1.1921 -2.9749 0.4691 C 0 0 0 0 0 0 -0.0866 -2.3238 0.1327 N 0 0 0 0 0 0 4.5782 -2.9330 -1.2018 H 0 0 0 0 0 0 2.1289 -2.6066 -1.2156 H 0 0 0 0 0 0 2.6841 1.4668 0.1357 H 0 0 0 0 0 0 6.0890 -1.0667 -0.5239 H 0 0 0 0 0 0 0.6393 0.6384 -0.6635 H 0 0 0 0 0 0 -5.3469 -1.8704 0.7565 H 0 0 0 0 0 0 -4.4913 2.8232 -0.6420 H 0 0 0 0 0 0 -7.9248 1.9328 0.2133 H 0 0 0 0 0 0 -6.8781 3.2397 -0.1665 H 0 0 0 0 0 0 -1.0609 -4.0131 0.7346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 23 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 M END > ZINC03815084 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -83.6358 > 8.22483e-05 > 1 $$$$ ZINC03815255 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -6.9242 -0.0420 0.0344 C 0 0 0 0 0 0 -6.1790 -1.0641 -0.5834 C 0 0 0 0 0 0 -4.7778 -0.9586 -0.6767 C 0 0 0 0 0 0 -4.1083 0.1672 -0.1471 C 0 0 0 0 0 0 -4.8629 1.1918 0.4635 C 0 0 0 0 0 0 -6.2646 1.0866 0.5569 C 0 0 0 0 0 0 -2.7713 0.3105 -0.2369 N 0 0 0 0 0 0 -1.7008 -0.4988 -0.1274 C 0 0 0 0 0 0 -0.4101 0.0353 -0.1085 C 0 0 0 0 0 0 0.6776 -0.8763 0.0178 C 0 0 0 0 0 0 1.9605 -0.1742 0.0207 C 0 0 0 0 0 0 3.2809 -0.6708 0.1236 C 0 0 0 0 0 0 4.4114 0.1777 0.1074 C 0 0 0 0 0 0 4.2155 1.5713 -0.0158 C 0 0 0 0 0 0 2.9172 2.1018 -0.1202 C 0 0 0 0 0 0 1.8026 1.2436 -0.1025 C 0 0 0 0 0 0 0.1109 1.7155 -0.2204 S 0 0 0 0 0 0 5.7737 -0.3832 0.2175 N 0 3 0 0 0 0 6.7223 0.3948 0.1990 O 0 0 0 0 0 0 5.8933 -1.5993 0.3223 O 0 5 0 0 0 0 0.4812 -2.1932 0.1175 N 0 0 0 0 0 0 -0.7954 -2.5715 0.0899 C 0 0 0 0 0 0 -1.8804 -1.8180 -0.0250 N 0 0 0 0 0 0 -7.9993 -0.1240 0.1065 H 0 0 0 0 0 0 -6.6797 -1.9315 -0.9877 H 0 0 0 0 0 0 -4.2227 -1.7502 -1.1588 H 0 0 0 0 0 0 -4.3770 2.0651 0.8732 H 0 0 0 0 0 0 -6.8339 1.8726 1.0309 H 0 0 0 0 0 0 -2.4830 1.2737 -0.2019 H 0 0 0 0 0 0 3.4101 -1.7399 0.2171 H 0 0 0 0 0 0 5.0655 2.2389 -0.0304 H 0 0 0 0 0 0 2.7752 3.1690 -0.2143 H 0 0 0 0 0 0 -0.9698 -3.6339 0.1700 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 23 2 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03815255 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -77.7106 > 8.96105e-05 > 1 $$$$ ZINC03815186 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -6.9167 1.7398 0.9739 C 0 0 0 0 0 0 -6.0462 0.6688 0.3488 C 0 0 0 0 0 0 -6.6316 -0.5027 -0.1722 C 0 0 0 0 0 0 -5.8202 -1.4939 -0.7553 C 0 0 0 0 0 0 -4.4247 -1.3183 -0.8189 C 0 0 0 0 0 0 -3.8274 -0.1511 -0.2944 C 0 0 0 0 0 0 -4.6480 0.8428 0.2816 C 0 0 0 0 0 0 -2.4980 0.0609 -0.3579 N 0 0 0 0 0 0 -1.3892 -0.6882 -0.2098 C 0 0 0 0 0 0 -0.1298 -0.0851 -0.1652 C 0 0 0 0 0 0 1.0015 -0.9349 0.0016 C 0 0 0 0 0 0 2.2443 -0.1646 0.0278 C 0 0 0 0 0 0 3.5863 -0.5878 0.1714 C 0 0 0 0 0 0 4.6696 0.3203 0.1725 C 0 0 0 0 0 0 4.4025 1.6996 0.0250 C 0 0 0 0 0 0 3.0808 2.1579 -0.1201 C 0 0 0 0 0 0 2.0138 1.2410 -0.1191 C 0 0 0 0 0 0 0.3029 1.6193 -0.2869 S 0 0 0 0 0 0 6.0567 -0.1647 0.3253 N 0 3 0 0 0 0 6.2387 -1.3713 0.4500 O 0 0 0 0 0 0 6.9623 0.6631 0.3204 O 0 5 0 0 0 0 0.8736 -2.2592 0.1146 N 0 0 0 0 0 0 -0.3797 -2.7061 0.0594 C 0 0 0 0 0 0 -1.5002 -2.0139 -0.0938 N 0 0 0 0 0 0 -7.1889 2.4865 0.2278 H 0 0 0 0 0 0 -7.8331 1.3105 1.3802 H 0 0 0 0 0 0 -6.3924 2.2411 1.7881 H 0 0 0 0 0 0 -7.7019 -0.6464 -0.1287 H 0 0 0 0 0 0 -6.2662 -2.3920 -1.1563 H 0 0 0 0 0 0 -3.8188 -2.0876 -1.2749 H 0 0 0 0 0 0 -4.2100 1.7448 0.6831 H 0 0 0 0 0 0 -2.2630 1.0386 -0.3309 H 0 0 0 0 0 0 3.7702 -1.6471 0.2830 H 0 0 0 0 0 0 5.2156 2.4119 0.0229 H 0 0 0 0 0 0 2.8843 3.2145 -0.2326 H 0 0 0 0 0 0 -0.4990 -3.7753 0.1497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03815186 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -77.2216 > 8.66895e-05 > 1 $$$$ ZINC03815245 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.9767 2.0910 -0.9446 C 0 0 0 0 0 0 -4.8711 1.0949 -0.5082 C 0 0 0 0 0 0 -4.3822 -0.1593 -0.0836 C 0 0 0 0 0 0 -2.9919 -0.4012 -0.0907 C 0 0 0 0 0 0 -2.0880 0.5940 -0.5175 C 0 0 0 0 0 0 -2.5917 1.8396 -0.9531 C 0 0 0 0 0 0 -0.7678 0.3192 -0.5278 N 0 0 0 0 0 0 0.3599 0.9899 -0.2230 C 0 0 0 0 0 0 1.5895 0.3294 -0.1920 C 0 0 0 0 0 0 2.7416 1.0972 0.1471 C 0 0 0 0 0 0 3.9488 0.2733 0.1364 C 0 0 0 0 0 0 5.2950 0.6117 0.4068 C 0 0 0 0 0 0 6.3263 -0.3445 0.3414 C 0 0 0 0 0 0 6.0295 -1.6763 -0.0001 C 0 0 0 0 0 0 4.7019 -2.0479 -0.2751 C 0 0 0 0 0 0 3.6727 -1.0896 -0.2088 C 0 0 0 0 0 0 1.9617 -1.3626 -0.5168 S 0 0 0 0 0 0 7.5901 0.0126 0.6041 N 0 0 0 0 0 0 2.6548 2.4008 0.4283 N 0 0 0 0 0 0 1.4250 2.9064 0.3666 C 0 0 0 0 0 0 0.2892 2.2921 0.0629 N 0 0 0 0 0 0 -5.3308 -1.2482 0.3938 C 0 0 0 0 0 0 -6.5832 -1.0128 0.0007 F 0 0 0 0 0 0 -4.9515 -2.4301 -0.0932 F 0 0 0 0 0 0 -5.3013 -1.3039 1.7244 F 0 0 0 0 0 0 -4.3506 3.0500 -1.2725 H 0 0 0 0 0 0 -5.9331 1.2933 -0.4991 H 0 0 0 0 0 0 -2.6344 -1.3629 0.2467 H 0 0 0 0 0 0 -1.9188 2.6137 -1.2944 H 0 0 0 0 0 0 -0.5663 -0.6641 -0.6113 H 0 0 0 0 0 0 5.5120 1.6372 0.6681 H 0 0 0 0 0 0 6.8109 -2.4203 -0.0542 H 0 0 0 0 0 0 4.4723 -3.0700 -0.5375 H 0 0 0 0 0 0 8.3504 -0.6511 0.5707 H 0 0 0 0 0 0 7.8325 0.9601 0.8570 H 0 0 0 0 0 0 1.3409 3.9588 0.5924 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 21 2 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03815245 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -85.9057 > 7.36992e-05 > 1 $$$$ ZINC03815322 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 3.3484 2.8296 -0.6242 C 0 0 0 0 0 0 1.9663 2.6123 -0.4579 C 0 0 0 0 0 0 1.4847 1.3452 -0.0638 C 0 0 0 0 0 0 2.4081 0.3022 0.1773 C 0 0 0 0 0 0 3.7894 0.5187 0.0106 C 0 0 0 0 0 0 4.2603 1.7823 -0.3911 C 0 0 0 0 0 0 5.0986 -0.9801 0.3540 Br 0 0 0 0 0 0 0.1568 1.1761 0.1034 N 0 0 0 0 0 0 -0.7370 0.2044 -0.1825 C 0 0 0 0 0 0 -2.1171 0.4016 0.0451 C 0 0 0 0 0 0 -2.6735 1.5851 0.5943 C 0 0 0 0 0 0 -4.0681 1.6976 0.7870 C 0 0 0 0 0 0 -4.9270 0.6335 0.4368 C 0 0 0 0 0 0 -4.3403 -0.5448 -0.1099 C 0 0 0 0 0 0 -2.9575 -0.6782 -0.3097 C 0 0 0 0 0 0 -2.4638 -1.8167 -0.8294 N 0 0 0 0 0 0 -1.1471 -1.8848 -0.9945 C 0 0 0 0 0 0 -0.2631 -0.9387 -0.7006 N 0 0 0 0 0 0 -5.4131 -1.3829 -0.3423 N 0 0 0 0 0 0 -6.5082 -0.7125 0.0483 C 0 0 0 0 0 0 -6.3065 0.5128 0.5311 N 0 0 0 0 0 0 3.7097 3.7998 -0.9323 H 0 0 0 0 0 0 1.2836 3.4285 -0.6461 H 0 0 0 0 0 0 2.0674 -0.6740 0.4895 H 0 0 0 0 0 0 5.3210 1.9434 -0.5177 H 0 0 0 0 0 0 -0.3213 2.0311 0.3277 H 0 0 0 0 0 0 -2.0471 2.4156 0.8796 H 0 0 0 0 0 0 -4.4902 2.5995 1.2065 H 0 0 0 0 0 0 -0.7571 -2.8012 -1.4111 H 0 0 0 0 0 0 -5.3745 -2.3138 -0.7285 H 0 0 0 0 0 0 -7.4981 -1.1402 -0.0237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M END > ZINC03815322 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -66.7279 > 7.56388e-05 > 1 $$$$ ZINC03815301 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 5.9804 1.5899 -0.0000 C 0 0 0 0 0 0 5.4519 1.1241 1.2198 C 0 0 0 0 0 0 4.3991 0.1881 1.2198 C 0 0 0 0 0 0 3.8765 -0.2875 -0.0001 C 0 0 0 0 0 0 4.4014 0.1856 -1.2200 C 0 0 0 0 0 0 5.4542 1.1216 -1.2199 C 0 0 0 0 0 0 2.7322 -1.2769 -0.0001 C 0 0 0 0 0 0 1.4484 -0.6049 0.0001 N 0 0 0 0 0 0 0.2399 -1.1868 0.0004 C 0 0 0 0 0 0 -0.9291 -0.4248 0.0003 C 0 0 0 0 0 0 -2.1699 -1.1253 0.0006 C 0 0 0 0 0 0 -3.3019 -0.1974 0.0004 C 0 0 0 0 0 0 -4.6960 -0.4410 0.0005 C 0 0 0 0 0 0 -5.6335 0.6105 0.0003 C 0 0 0 0 0 0 -5.1926 1.9457 -0.0001 C 0 0 0 0 0 0 -3.8145 2.2258 -0.0003 C 0 0 0 0 0 0 -2.8796 1.1724 -0.0000 C 0 0 0 0 0 0 -1.1261 1.3264 -0.0002 S 0 0 0 0 0 0 -2.2180 -2.4614 0.0009 N 0 0 0 0 0 0 -1.0312 -3.0650 0.0010 C 0 0 0 0 0 0 0.1790 -2.5206 0.0008 N 0 0 0 0 0 0 6.7881 2.3075 -0.0000 H 0 0 0 0 0 0 5.8534 1.4852 2.1556 H 0 0 0 0 0 0 3.9919 -0.1641 2.1568 H 0 0 0 0 0 0 3.9960 -0.1685 -2.1571 H 0 0 0 0 0 0 5.8575 1.4808 -2.1557 H 0 0 0 0 0 0 2.8029 -1.9248 0.8750 H 0 0 0 0 0 0 2.8026 -1.9246 -0.8755 H 0 0 0 0 0 0 1.4759 0.4025 -0.0002 H 0 0 0 0 0 0 -5.0369 -1.4663 0.0008 H 0 0 0 0 0 0 -6.6914 0.3899 0.0004 H 0 0 0 0 0 0 -5.9101 2.7538 -0.0003 H 0 0 0 0 0 0 -3.4715 3.2503 -0.0006 H 0 0 0 0 0 0 -1.0572 -4.1443 0.0013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC03815301 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -85.5496 > 0.000145572 > 1 $$$$ ZINC00327021 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -5.8098 -1.6456 -0.0005 C 0 0 0 0 0 0 -5.2830 -1.1776 -1.2202 C 0 0 0 0 0 0 -4.2311 -0.2405 -1.2199 C 0 0 0 0 0 0 -3.7078 0.2339 0.0002 C 0 0 0 0 0 0 -4.2313 -0.2411 1.2200 C 0 0 0 0 0 0 -5.2832 -1.1782 1.2196 C 0 0 0 0 0 0 -2.5636 1.2233 0.0005 C 0 0 0 0 0 0 -1.2816 0.5478 0.0003 N 0 0 0 0 0 0 -0.0754 1.1342 0.0004 C 0 0 0 0 0 0 1.0933 0.3712 0.0002 C 0 0 0 0 0 0 2.3248 1.0725 0.0003 C 0 0 0 0 0 0 3.3569 0.0663 -0.0000 C 0 0 0 0 0 0 4.7699 0.0892 -0.0001 C 0 0 0 0 0 0 5.5165 -1.1058 -0.0004 C 0 0 0 0 0 0 4.8563 -2.3493 -0.0006 C 0 0 0 0 0 0 3.4497 -2.3991 -0.0005 C 0 0 0 0 0 0 2.7054 -1.2032 -0.0002 C 0 0 0 0 0 0 1.3292 -1.0005 -0.0001 N 0 0 0 0 0 0 2.3919 2.4047 0.0005 N 0 0 0 0 0 0 1.2044 3.0093 0.0007 C 0 0 0 0 0 0 -0.0103 2.4674 0.0007 N 0 0 0 0 0 0 -6.6177 -2.3631 -0.0007 H 0 0 0 0 0 0 -5.6860 -1.5369 -2.1561 H 0 0 0 0 0 0 -3.8262 0.1144 -2.1569 H 0 0 0 0 0 0 -3.8266 0.1134 2.1572 H 0 0 0 0 0 0 -5.6864 -1.5379 2.1552 H 0 0 0 0 0 0 -2.6330 1.8715 -0.8745 H 0 0 0 0 0 0 -2.6330 1.8709 0.8761 H 0 0 0 0 0 0 -1.3197 -0.4558 0.0000 H 0 0 0 0 0 0 5.2723 1.0455 0.0001 H 0 0 0 0 0 0 6.5963 -1.0662 -0.0004 H 0 0 0 0 0 0 5.4300 -3.2649 -0.0008 H 0 0 0 0 0 0 2.9473 -3.3553 -0.0007 H 0 0 0 0 0 0 0.6261 -1.7235 -0.0003 H 0 0 0 0 0 0 1.2319 4.0887 0.0010 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC00327021 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -92.3816 > 0.0001215 > 1 $$$$ ZINC03815356 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.9308 -1.7145 -1.7248 C 0 0 0 0 0 0 2.6534 -1.0731 -0.3556 C 0 0 1 0 0 0 3.7115 -0.0339 -0.0262 C 0 0 0 0 0 0 3.7826 1.1735 -0.7558 C 0 0 0 0 0 0 4.7615 2.1363 -0.4413 C 0 0 0 0 0 0 5.6737 1.8971 0.6045 C 0 0 0 0 0 0 5.6073 0.6945 1.3342 C 0 0 0 0 0 0 4.6287 -0.2687 1.0192 C 0 0 0 0 0 0 1.3244 -0.4889 -0.2957 N 0 0 0 0 0 0 0.1431 -1.1155 -0.1637 C 0 0 0 0 0 0 -1.0445 -0.3885 -0.0653 C 0 0 0 0 0 0 -2.2570 -1.1239 0.0738 C 0 0 0 0 0 0 -3.4119 -0.2291 0.1637 C 0 0 0 0 0 0 -4.7910 -0.5124 0.3072 C 0 0 0 0 0 0 -5.7563 0.5114 0.3750 C 0 0 0 0 0 0 -5.3592 1.8582 0.3000 C 0 0 0 0 0 0 -3.9972 2.1776 0.1571 C 0 0 0 0 0 0 -3.0345 1.1517 0.0896 C 0 0 0 0 0 0 -1.2952 1.3558 -0.0875 S 0 0 0 0 0 0 -2.2637 -2.4602 0.1104 N 0 0 0 0 0 0 -1.0645 -3.0291 0.0082 C 0 0 0 0 0 0 0.1220 -2.4503 -0.1231 N 0 0 0 0 0 0 2.8825 -0.9836 -2.5320 H 0 0 0 0 0 0 3.9233 -2.1653 -1.7455 H 0 0 0 0 0 0 2.2125 -2.5037 -1.9475 H 0 0 0 0 0 0 2.6984 -1.8568 0.4030 H 0 0 0 0 0 0 3.0903 1.3587 -1.5643 H 0 0 0 0 0 0 4.8146 3.0570 -1.0041 H 0 0 0 0 0 0 6.4253 2.6348 0.8458 H 0 0 0 0 0 0 6.3074 0.5100 2.1362 H 0 0 0 0 0 0 4.5833 -1.1883 1.5846 H 0 0 0 0 0 0 1.3018 0.5141 -0.2051 H 0 0 0 0 0 0 -5.0982 -1.5467 0.3651 H 0 0 0 0 0 0 -6.8016 0.2606 0.4848 H 0 0 0 0 0 0 -6.0981 2.6451 0.3519 H 0 0 0 0 0 0 -3.6880 3.2111 0.0992 H 0 0 0 0 0 0 -1.0564 -4.1083 0.0373 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 2 9 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 M END > ZINC03815356 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_9_3_1_26 > -84.9789 > 0.000116866 > 1 $$$$ ZINC03815340 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 2.7612 -1.6916 -1.7299 C 0 0 0 0 0 0 2.4829 -1.0256 -0.3723 C 0 0 1 0 0 0 3.5383 0.0208 -0.0576 C 0 0 0 0 0 0 3.6437 1.1911 -0.8414 C 0 0 0 0 0 0 4.6177 2.1627 -0.5389 C 0 0 0 0 0 0 5.4895 1.9700 0.5501 C 0 0 0 0 0 0 5.3878 0.8052 1.3349 C 0 0 0 0 0 0 4.4145 -0.1671 1.0315 C 0 0 0 0 0 0 1.1555 -0.4373 -0.3226 N 0 0 0 0 0 0 -0.0224 -1.0682 -0.1800 C 0 0 0 0 0 0 -1.2104 -0.3410 -0.0838 C 0 0 0 0 0 0 -2.4117 -1.0772 0.0705 C 0 0 0 0 0 0 -3.4708 -0.1023 0.1443 C 0 0 0 0 0 0 -4.8745 -0.1665 0.2953 C 0 0 0 0 0 0 -5.6562 1.0053 0.3311 C 0 0 0 0 0 0 -5.0414 2.2665 0.2154 C 0 0 0 0 0 0 -3.6450 2.3573 0.0639 C 0 0 0 0 0 0 -2.8655 1.1845 0.0287 C 0 0 0 0 0 0 -1.4910 1.0221 -0.1109 N 0 0 0 0 0 0 -2.4352 -2.4097 0.1244 N 0 0 0 0 0 0 -1.2352 -2.9790 0.0195 C 0 0 0 0 0 0 -0.0459 -2.4022 -0.1256 N 0 0 0 0 0 0 3.7546 -2.1409 -1.7424 H 0 0 0 0 0 0 2.0448 -2.4868 -1.9369 H 0 0 0 0 0 0 2.7104 -0.9777 -2.5518 H 0 0 0 0 0 0 2.5268 -1.7968 0.3993 H 0 0 0 0 0 0 2.9827 1.3396 -1.6829 H 0 0 0 0 0 0 4.6992 3.0539 -1.1442 H 0 0 0 0 0 0 6.2379 2.7139 0.7821 H 0 0 0 0 0 0 6.0571 0.6563 2.1699 H 0 0 0 0 0 0 4.3418 -1.0575 1.6394 H 0 0 0 0 0 0 1.1457 0.5593 -0.2010 H 0 0 0 0 0 0 -5.3420 -1.1363 0.3833 H 0 0 0 0 0 0 -6.7281 0.9341 0.4474 H 0 0 0 0 0 0 -5.6420 3.1642 0.2429 H 0 0 0 0 0 0 -3.1776 3.3270 -0.0246 H 0 0 0 0 0 0 -0.8180 1.7649 -0.2209 H 0 0 0 0 0 0 -1.2268 -4.0579 0.0601 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 2 9 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC03815340 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_9_3_1_26 > -91.6855 > 8.73582e-05 > 1 $$$$ ZINC04617812 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.9307 -1.7139 1.7256 C 0 0 0 0 0 0 2.6533 -1.0729 0.3562 C 0 0 2 0 0 0 3.7113 -0.0337 0.0264 C 0 0 0 0 0 0 3.7823 1.1739 0.7557 C 0 0 0 0 0 0 4.7611 2.1366 0.4409 C 0 0 0 0 0 0 5.6732 1.8972 -0.6049 C 0 0 0 0 0 0 5.6070 0.6944 -1.3342 C 0 0 0 0 0 0 4.6285 -0.2688 -1.0189 C 0 0 0 0 0 0 1.3243 -0.4889 0.2961 N 0 0 0 0 0 0 0.1429 -1.1156 0.1643 C 0 0 0 0 0 0 -1.0447 -0.3888 0.0657 C 0 0 0 0 0 0 -2.2572 -1.1243 -0.0731 C 0 0 0 0 0 0 -3.4121 -0.2297 -0.1632 C 0 0 0 0 0 0 -4.7912 -0.5131 -0.3066 C 0 0 0 0 0 0 -5.7566 0.5106 -0.3748 C 0 0 0 0 0 0 -5.3596 1.8574 -0.3001 C 0 0 0 0 0 0 -3.9976 2.1770 -0.1574 C 0 0 0 0 0 0 -3.0348 1.1512 -0.0896 C 0 0 0 0 0 0 -1.2955 1.3556 0.0874 S 0 0 0 0 0 0 -2.2637 -2.4607 -0.1093 N 0 0 0 0 0 0 -1.0645 -3.0294 -0.0070 C 0 0 0 0 0 0 0.1220 -2.4504 0.1241 N 0 0 0 0 0 0 2.2125 -2.5031 1.9485 H 0 0 0 0 0 0 3.9233 -2.1646 1.7464 H 0 0 0 0 0 0 2.8824 -0.9828 2.5326 H 0 0 0 0 0 0 2.6983 -1.8569 -0.4022 H 0 0 0 0 0 0 3.0899 1.3593 1.5641 H 0 0 0 0 0 0 4.8141 3.0576 1.0034 H 0 0 0 0 0 0 6.4248 2.6349 -0.8464 H 0 0 0 0 0 0 6.3071 0.5098 -2.1362 H 0 0 0 0 0 0 4.5831 -1.1885 -1.5840 H 0 0 0 0 0 0 1.3015 0.5141 0.2052 H 0 0 0 0 0 0 -5.0983 -1.5475 -0.3642 H 0 0 0 0 0 0 -6.8019 0.2596 -0.4845 H 0 0 0 0 0 0 -6.0985 2.6443 -0.3523 H 0 0 0 0 0 0 -3.6885 3.2106 -0.0998 H 0 0 0 0 0 0 -1.0562 -4.1086 -0.0357 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 2 9 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 M END > ZINC04617812 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_9_3_1_26 > -84.9789 > 0.000131947 > 1 $$$$ ZINC04617811 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -2.7617 1.6923 1.7279 C 0 0 0 0 0 0 -2.4831 1.0253 0.3708 C 0 0 2 0 0 0 -3.5383 -0.0215 0.0567 C 0 0 0 0 0 0 -3.6436 -1.1912 0.8414 C 0 0 0 0 0 0 -4.6174 -2.1632 0.5395 C 0 0 0 0 0 0 -5.4891 -1.9714 -0.5497 C 0 0 0 0 0 0 -5.3875 -0.8071 -1.3354 C 0 0 0 0 0 0 -4.4144 0.1655 -1.0326 C 0 0 0 0 0 0 -1.1556 0.4372 0.3217 N 0 0 0 0 0 0 0.0222 1.0682 0.1788 C 0 0 0 0 0 0 1.2103 0.3411 0.0833 C 0 0 0 0 0 0 2.4115 1.0774 -0.0714 C 0 0 0 0 0 0 3.4708 0.1026 -0.1444 C 0 0 0 0 0 0 4.8744 0.1669 -0.2953 C 0 0 0 0 0 0 5.6564 -1.0048 -0.3302 C 0 0 0 0 0 0 5.0418 -2.2660 -0.2137 C 0 0 0 0 0 0 3.6453 -2.3569 -0.0622 C 0 0 0 0 0 0 2.8656 -1.1842 -0.0280 C 0 0 0 0 0 0 1.4912 -1.0220 0.1113 N 0 0 0 0 0 0 2.4348 2.4098 -0.1263 N 0 0 0 0 0 0 1.2347 2.9791 -0.0219 C 0 0 0 0 0 0 0.0455 2.4022 0.1234 N 0 0 0 0 0 0 -2.0454 2.4877 1.9345 H 0 0 0 0 0 0 -3.7552 2.1414 1.7400 H 0 0 0 0 0 0 -2.7109 0.9790 2.5504 H 0 0 0 0 0 0 -2.5270 1.7959 -0.4013 H 0 0 0 0 0 0 -2.9827 -1.3390 1.6831 H 0 0 0 0 0 0 -4.6988 -3.0540 1.1454 H 0 0 0 0 0 0 -6.2374 -2.7157 -0.7813 H 0 0 0 0 0 0 -6.0568 -0.6589 -2.1706 H 0 0 0 0 0 0 -4.3418 1.0554 -1.6411 H 0 0 0 0 0 0 -1.1457 -0.5594 0.2008 H 0 0 0 0 0 0 5.3418 1.1367 -0.3840 H 0 0 0 0 0 0 6.7283 -0.9335 -0.4464 H 0 0 0 0 0 0 5.6425 -3.1636 -0.2405 H 0 0 0 0 0 0 3.1781 -3.3266 0.0269 H 0 0 0 0 0 0 0.8182 -1.7648 0.2218 H 0 0 0 0 0 0 1.2261 4.0579 -0.0633 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 2 9 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC04617811 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_9_3_1_26 > -91.6855 > 0.000136159 > 1 $$$$ ZINC03815093 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 2.5528 2.7422 -1.2000 C 0 0 0 0 0 0 1.2211 2.2904 -1.1126 C 0 0 0 0 0 0 0.9155 1.1060 -0.4082 C 0 0 0 0 0 0 1.9578 0.3860 0.2183 C 0 0 0 0 0 0 3.2887 0.8373 0.1305 C 0 0 0 0 0 0 3.5868 2.0156 -0.5787 C 0 0 0 0 0 0 4.7715 -0.1996 1.0272 Br 0 0 0 0 0 0 -0.3688 0.7049 -0.3233 N 0 0 0 0 0 0 -1.0105 -0.4803 -0.4004 C 0 0 0 0 0 0 -2.4028 -0.5684 -0.1777 C 0 0 0 0 0 0 -2.9912 -1.8379 -0.4118 C 0 0 0 0 0 0 -4.3871 -1.9849 -0.2570 C 0 0 0 0 0 0 -5.1985 -0.9006 0.1341 C 0 0 0 0 0 0 -4.6104 0.3526 0.4033 C 0 0 0 0 0 0 -3.2166 0.5067 0.2598 C 0 0 0 0 0 0 -3.0401 1.8273 0.6686 N 0 0 0 0 0 0 -4.2645 2.4200 0.9910 C 0 0 0 0 0 0 -5.2851 1.5196 0.8308 C 0 0 0 0 0 0 -2.2314 -2.8860 -0.7787 N 0 0 0 0 0 0 -0.9243 -2.6928 -0.9105 C 0 0 0 0 0 0 -0.2756 -1.5469 -0.7470 N 0 0 0 0 0 0 2.7825 3.6453 -1.7464 H 0 0 0 0 0 0 0.4438 2.8593 -1.6021 H 0 0 0 0 0 0 1.7468 -0.5215 0.7650 H 0 0 0 0 0 0 4.6097 2.3570 -0.6439 H 0 0 0 0 0 0 -1.0367 1.4314 -0.5100 H 0 0 0 0 0 0 -4.8398 -2.9476 -0.4437 H 0 0 0 0 0 0 -6.2638 -1.0371 0.2438 H 0 0 0 0 0 0 -2.1636 2.3093 0.8175 H 0 0 0 0 0 0 -4.2969 3.4458 1.3315 H 0 0 0 0 0 0 -6.3492 1.6086 0.9973 H 0 0 0 0 0 0 -0.3326 -3.5495 -1.1961 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 M END > ZINC03815093 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -43.7623 > 0.000170205 > 1 $$$$ ZINC03815222 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 2.5604 2.7564 1.1745 C 0 0 0 0 0 0 1.2287 2.3019 1.1039 C 0 0 0 0 0 0 0.9150 1.1239 0.3923 C 0 0 0 0 0 0 1.9489 0.4130 -0.2579 C 0 0 0 0 0 0 3.2799 0.8670 -0.1868 C 0 0 0 0 0 0 3.5863 2.0390 0.5294 C 0 0 0 0 0 0 4.7506 -0.1567 -1.1177 Br 0 0 0 0 0 0 -0.3693 0.7194 0.3230 N 0 0 0 0 0 0 -1.0037 -0.4689 0.4044 C 0 0 0 0 0 0 -2.3960 -0.5646 0.1839 C 0 0 0 0 0 0 -2.9741 -1.8372 0.4248 C 0 0 0 0 0 0 -4.3666 -1.9972 0.2746 C 0 0 0 0 0 0 -5.1861 -0.9226 -0.1202 C 0 0 0 0 0 0 -4.6261 0.3394 -0.4022 C 0 0 0 0 0 0 -3.2147 0.5069 -0.2595 C 0 0 0 0 0 0 -3.0088 1.8244 -0.6719 N 0 0 0 0 0 0 -4.2150 2.3279 -0.9750 C 0 0 0 0 0 0 -5.2428 1.5022 -0.8293 N 0 0 0 0 0 0 -2.2076 -2.8780 0.7937 N 0 0 0 0 0 0 -0.9013 -2.6784 0.9215 C 0 0 0 0 0 0 -0.2614 -1.5289 0.7520 N 0 0 0 0 0 0 2.7968 3.6543 1.7267 H 0 0 0 0 0 0 0.4583 2.8636 1.6124 H 0 0 0 0 0 0 1.7319 -0.4899 -0.8099 H 0 0 0 0 0 0 4.6092 2.3825 0.5818 H 0 0 0 0 0 0 -1.0364 1.4410 0.5285 H 0 0 0 0 0 0 -4.8123 -2.9619 0.4667 H 0 0 0 0 0 0 -6.2502 -1.0677 -0.2277 H 0 0 0 0 0 0 -2.1468 2.3268 -0.8263 H 0 0 0 0 0 0 -4.3437 3.3378 -1.3379 H 0 0 0 0 0 0 -0.3039 -3.5305 1.2085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 M END > ZINC03815222 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -59.5102 > 0.000116651 > 1 $$$$ ZINC00006798 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 4.8121 -2.0734 0.1983 C 0 0 0 0 0 0 4.5227 -0.9592 1.0093 C 0 0 0 0 0 0 3.2468 -0.3639 0.9582 C 0 0 0 0 0 0 2.2537 -0.8746 0.0953 C 0 0 0 0 0 0 2.5488 -1.9964 -0.7087 C 0 0 0 0 0 0 3.8239 -2.5936 -0.6596 C 0 0 0 0 0 0 0.9319 -0.2486 0.0332 C 0 0 0 0 0 0 0.6455 1.1503 -0.0861 C 0 0 0 0 0 0 1.3084 2.3824 -0.2127 C 0 0 0 0 0 0 0.5978 3.5111 -0.2986 N 0 0 0 0 0 0 -0.7304 3.4434 -0.2683 C 0 0 0 0 0 0 -1.5043 2.3703 -0.1655 N 0 0 0 0 0 0 -0.7670 1.2307 -0.0756 C 0 0 0 0 0 0 -1.2024 -0.0938 0.0281 N 0 0 0 0 0 0 -0.1597 -0.9739 0.0771 N 0 0 0 0 0 0 -2.5331 -0.5961 0.0680 C 0 0 0 0 0 0 -3.5797 0.1533 0.6541 C 0 0 0 0 0 0 -4.8923 -0.3571 0.6928 C 0 0 0 0 0 0 -5.1733 -1.6248 0.1499 C 0 0 0 0 0 0 -4.1392 -2.3830 -0.4301 C 0 0 0 0 0 0 -2.8269 -1.8725 -0.4692 C 0 0 0 0 0 0 2.6328 2.5320 -0.2690 N 0 0 0 0 0 0 5.7894 -2.5331 0.2388 H 0 0 0 0 0 0 5.2768 -0.5645 1.6750 H 0 0 0 0 0 0 3.0252 0.4832 1.5920 H 0 0 0 0 0 0 1.7904 -2.3981 -1.3655 H 0 0 0 0 0 0 4.0417 -3.4523 -1.2782 H 0 0 0 0 0 0 -1.2484 4.3882 -0.3422 H 0 0 0 0 0 0 -3.3869 1.1251 1.0838 H 0 0 0 0 0 0 -5.6831 0.2263 1.1416 H 0 0 0 0 0 0 -6.1803 -2.0160 0.1805 H 0 0 0 0 0 0 -4.3504 -3.3579 -0.8451 H 0 0 0 0 0 0 -2.0438 -2.4667 -0.9175 H 0 0 0 0 0 0 3.2304 1.7351 -0.4321 H 0 0 0 0 0 0 2.9974 3.4375 -0.5213 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00006798 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -77.7885 > 9.29479e-05 > 1 $$$$ ZINC01609260 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -4.9997 -1.8976 -0.0029 C 0 0 0 0 0 0 -4.0918 -2.3010 -1.0011 C 0 0 0 0 0 0 -2.7722 -1.8079 -0.9949 C 0 0 0 0 0 0 -2.3562 -0.9054 0.0050 C 0 0 0 0 0 0 -3.2660 -0.5111 1.0080 C 0 0 0 0 0 0 -4.5857 -1.0030 1.0029 C 0 0 0 0 0 0 -0.9861 -0.4031 0.0074 C 0 0 0 0 0 0 0.1954 -1.0977 0.0131 C 0 0 0 0 0 0 1.2739 -0.2200 0.0220 N 0 0 0 0 0 0 0.7863 1.0849 0.0052 C 0 0 0 0 0 0 -0.6321 0.9930 -0.0132 C 0 0 0 0 0 0 -1.2938 2.2396 -0.0561 C 0 0 0 0 0 0 -0.5858 3.3760 -0.0624 N 0 0 0 0 0 0 0.7432 3.3100 -0.0264 C 0 0 0 0 0 0 1.5192 2.2320 0.0013 N 0 0 0 0 0 0 -2.6200 2.3808 -0.1046 N 0 0 0 0 0 0 2.6297 -0.6230 0.0447 C 0 0 0 0 0 0 3.5705 -0.0448 -0.8357 C 0 0 0 0 0 0 4.9137 -0.4682 -0.8165 C 0 0 0 0 0 0 5.3238 -1.4739 0.0798 C 0 0 0 0 0 0 4.3897 -2.0554 0.9586 C 0 0 0 0 0 0 3.0461 -1.6327 0.9408 C 0 0 0 0 0 0 -6.0118 -2.2761 -0.0070 H 0 0 0 0 0 0 -4.4072 -2.9885 -1.7725 H 0 0 0 0 0 0 -2.0817 -2.1181 -1.7657 H 0 0 0 0 0 0 -2.9517 0.1713 1.7854 H 0 0 0 0 0 0 -5.2786 -0.6956 1.7728 H 0 0 0 0 0 0 0.3533 -2.1669 0.0173 H 0 0 0 0 0 0 1.2591 4.2590 -0.0305 H 0 0 0 0 0 0 -3.0111 3.2883 -0.3000 H 0 0 0 0 0 0 -3.2019 1.5705 -0.2665 H 0 0 0 0 0 0 3.2676 0.7300 -1.5255 H 0 0 0 0 0 0 5.6292 -0.0176 -1.4890 H 0 0 0 0 0 0 6.3553 -1.7961 0.0952 H 0 0 0 0 0 0 4.7047 -2.8240 1.6494 H 0 0 0 0 0 0 2.3408 -2.0807 1.6254 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 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01609260 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -57.7059 > 0.000150553 > 1 $$$$ ZINC03815377 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -5.8869 1.5807 0.4456 C 0 0 0 0 0 0 -4.8533 2.1526 1.2121 C 0 0 0 0 0 0 -3.5291 1.6957 1.0635 C 0 0 0 0 0 0 -3.2318 0.6614 0.1483 C 0 0 0 0 0 0 -4.2723 0.0928 -0.6191 C 0 0 0 0 0 0 -5.5959 0.5504 -0.4692 C 0 0 0 0 0 0 -1.8957 0.2237 -0.0071 N 0 0 0 0 0 0 -0.8043 1.0733 -0.1476 C 0 0 0 0 0 0 0.3541 0.3493 -0.2613 C 0 0 0 0 0 0 -0.0324 -1.0382 -0.2146 C 0 0 0 0 0 0 -1.4433 -1.0931 -0.0454 C 0 0 0 0 0 0 -2.2000 -2.2199 0.0541 N 0 0 0 0 0 0 -1.4580 -3.3186 -0.0284 C 0 0 0 0 0 0 -0.1424 -3.4199 -0.2033 N 0 0 0 0 0 0 0.5897 -2.3035 -0.3000 C 0 0 0 0 0 0 1.8986 -2.4845 -0.4881 N 0 0 0 0 0 0 1.7273 0.8207 -0.4127 C 0 0 0 0 0 0 2.0535 1.7082 -1.4588 C 0 0 0 0 0 0 3.3738 2.1774 -1.6056 C 0 0 0 0 0 0 4.3724 1.7650 -0.7018 C 0 0 0 0 0 0 4.0496 0.8858 0.3494 C 0 0 0 0 0 0 2.7296 0.4171 0.4944 C 0 0 0 0 0 0 5.2709 0.3819 1.4575 Cl 0 0 0 0 0 0 -6.9034 1.9291 0.5617 H 0 0 0 0 0 0 -5.0768 2.9399 1.9174 H 0 0 0 0 0 0 -2.7464 2.1366 1.6634 H 0 0 0 0 0 0 -4.0611 -0.7008 -1.3215 H 0 0 0 0 0 0 -6.3878 0.1072 -1.0552 H 0 0 0 0 0 0 -0.9381 2.1460 -0.1491 H 0 0 0 0 0 0 -1.9942 -4.2535 0.0448 H 0 0 0 0 0 0 2.2467 -3.4131 -0.6674 H 0 0 0 0 0 0 2.4910 -1.7041 -0.7297 H 0 0 0 0 0 0 1.2920 2.0261 -2.1569 H 0 0 0 0 0 0 3.6209 2.8534 -2.4113 H 0 0 0 0 0 0 5.3857 2.1229 -0.8112 H 0 0 0 0 0 0 2.4884 -0.2533 1.3071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC03815377 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -57.6759 > 0.000119013 > 1 $$$$ ZINC03815366 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.8786 2.8317 -0.1022 C 0 0 0 0 0 0 3.9824 2.8724 -1.1878 C 0 0 0 0 0 0 2.8303 2.0617 -1.1818 C 0 0 0 0 0 0 2.5721 1.2027 -0.0943 C 0 0 0 0 0 0 3.4673 1.1722 0.9952 C 0 0 0 0 0 0 4.6197 1.9819 0.9905 C 0 0 0 0 0 0 1.3739 0.3698 -0.0939 C 0 0 0 0 0 0 0.0608 0.7342 -0.2411 C 0 0 0 0 0 0 -0.7640 -0.3833 -0.1707 N 0 0 0 0 0 0 0.0310 -1.5120 0.0150 C 0 0 0 0 0 0 1.3792 -1.0629 0.0558 C 0 0 0 0 0 0 2.3303 -2.0944 0.2145 C 0 0 0 0 0 0 1.9291 -3.3669 0.3261 N 0 0 0 0 0 0 0.6270 -3.6397 0.2869 C 0 0 0 0 0 0 -0.3916 -2.8014 0.1298 N 0 0 0 0 0 0 3.6495 -1.8958 0.2514 N 0 0 0 0 0 0 -2.1746 -0.3376 -0.2732 C 0 0 0 0 0 0 -2.8726 -1.2559 -1.0875 C 0 0 0 0 0 0 -4.2745 -1.1825 -1.1969 C 0 0 0 0 0 0 -4.9864 -0.1883 -0.4984 C 0 0 0 0 0 0 -4.2988 0.7370 0.3141 C 0 0 0 0 0 0 -2.8945 0.6560 0.4255 C 0 0 0 0 0 0 -5.0687 1.8027 1.0729 C 0 0 0 0 0 0 -4.3790 3.0342 1.1497 O 0 0 0 0 0 0 5.7618 3.4542 -0.1060 H 0 0 0 0 0 0 4.1778 3.5256 -2.0258 H 0 0 0 0 0 0 2.1481 2.0952 -2.0189 H 0 0 0 0 0 0 3.2699 0.5259 1.8391 H 0 0 0 0 0 0 5.3025 1.9526 1.8273 H 0 0 0 0 0 0 -0.3585 1.7203 -0.3867 H 0 0 0 0 0 0 0.3644 -4.6828 0.3852 H 0 0 0 0 0 0 4.2677 -2.6891 0.1958 H 0 0 0 0 0 0 4.0222 -0.9881 0.0092 H 0 0 0 0 0 0 -2.3369 -2.0224 -1.6290 H 0 0 0 0 0 0 -4.8024 -1.8911 -1.8183 H 0 0 0 0 0 0 -6.0619 -0.1400 -0.5889 H 0 0 0 0 0 0 -2.3741 1.3634 1.0549 H 0 0 0 0 0 0 -6.0345 1.9722 0.5947 H 0 0 0 0 0 0 -5.2686 1.4394 2.0818 H 0 0 0 0 0 0 -4.9156 3.6530 1.6217 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815366 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -61.32 > 5.94438e-05 > 1 $$$$ ZINC03815351 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.0105 2.3060 0.9735 C 0 0 0 0 0 0 -4.6102 2.1018 1.0898 O 0 0 0 0 0 0 -4.0155 1.1827 0.2531 C 0 0 0 0 0 0 -4.7093 0.4276 -0.7252 C 0 0 0 0 0 0 -4.0156 -0.4883 -1.5397 C 0 0 0 0 0 0 -2.6278 -0.6618 -1.3860 C 0 0 0 0 0 0 -1.9276 0.0751 -0.4106 C 0 0 0 0 0 0 -2.6257 0.9966 0.3958 C 0 0 0 0 0 0 -0.4863 -0.0896 -0.2470 C 0 0 0 0 0 0 0.5037 0.8579 -0.2738 C 0 0 0 0 0 0 1.7474 0.2659 -0.0844 N 0 0 0 0 0 0 1.5663 -1.1043 0.0896 C 0 0 0 0 0 0 0.1685 -1.3487 0.0016 C 0 0 0 0 0 0 -0.1960 -2.7008 0.1844 C 0 0 0 0 0 0 0.7457 -3.6271 0.4022 N 0 0 0 0 0 0 2.0228 -3.2541 0.4424 C 0 0 0 0 0 0 2.5348 -2.0356 0.3081 N 0 0 0 0 0 0 -1.4542 -3.1456 0.1696 N 0 0 0 0 0 0 2.9733 0.9717 -0.0755 C 0 0 0 0 0 0 3.9292 0.7475 0.9396 C 0 0 0 0 0 0 5.1380 1.4704 0.9481 C 0 0 0 0 0 0 5.3971 2.4236 -0.0554 C 0 0 0 0 0 0 4.4468 2.6529 -1.0690 C 0 0 0 0 0 0 3.2376 1.9304 -1.0789 C 0 0 0 0 0 0 -6.3263 3.0547 1.6998 H 0 0 0 0 0 0 -6.2787 2.6747 -0.0175 H 0 0 0 0 0 0 -6.5656 1.3903 1.1818 H 0 0 0 0 0 0 -5.7728 0.5345 -0.8733 H 0 0 0 0 0 0 -4.5487 -1.0572 -2.2874 H 0 0 0 0 0 0 -2.1003 -1.3617 -2.0193 H 0 0 0 0 0 0 -2.0938 1.5676 1.1426 H 0 0 0 0 0 0 0.4168 1.9252 -0.4215 H 0 0 0 0 0 0 2.7364 -4.0456 0.6182 H 0 0 0 0 0 0 -2.2117 -2.4781 0.2059 H 0 0 0 0 0 0 -1.6396 -4.0804 0.4961 H 0 0 0 0 0 0 3.7421 0.0163 1.7131 H 0 0 0 0 0 0 5.8669 1.2900 1.7248 H 0 0 0 0 0 0 6.3260 2.9761 -0.0490 H 0 0 0 0 0 0 4.6467 3.3814 -1.8414 H 0 0 0 0 0 0 2.5200 2.1097 -1.8661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 19 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 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815351 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -55.7116 > 0.000146901 > 1 $$$$ ZINC03815376 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.3183 -2.5498 -0.0435 C 0 0 0 0 0 0 -4.3522 -2.7899 -1.0398 C 0 0 0 0 0 0 -3.1306 -2.0886 -1.0209 C 0 0 0 0 0 0 -2.8717 -1.1405 -0.0102 C 0 0 0 0 0 0 -3.8382 -0.9099 0.9908 C 0 0 0 0 0 0 -5.0601 -1.6101 0.9730 C 0 0 0 0 0 0 -1.6017 -0.4219 0.0051 C 0 0 0 0 0 0 -0.3229 -0.9150 0.0098 C 0 0 0 0 0 0 0.5983 0.1263 0.0339 N 0 0 0 0 0 0 -0.0950 1.3344 0.0287 C 0 0 0 0 0 0 -1.4795 1.0134 0.0014 C 0 0 0 0 0 0 -2.3351 2.1361 -0.0321 C 0 0 0 0 0 0 -1.8215 3.3725 -0.0225 N 0 0 0 0 0 0 -0.4998 3.5232 0.0206 C 0 0 0 0 0 0 0.4415 2.5858 0.0408 N 0 0 0 0 0 0 -3.6664 2.0601 -0.0870 N 0 0 0 0 0 0 2.0013 -0.0518 0.0593 C 0 0 0 0 0 0 2.8396 0.6858 -0.8046 C 0 0 0 0 0 0 4.2336 0.4851 -0.7840 C 0 0 0 0 0 0 4.8044 -0.4581 0.0956 C 0 0 0 0 0 0 3.9666 -1.1951 0.9593 C 0 0 0 0 0 0 2.5725 -0.9954 0.9407 C 0 0 0 0 0 0 6.3097 -0.6599 0.1194 C 0 0 0 0 0 0 6.6883 -1.9981 0.3723 O 0 0 0 0 0 0 -6.2551 -3.0882 -0.0572 H 0 0 0 0 0 0 -4.5476 -3.5120 -1.8192 H 0 0 0 0 0 0 -2.3950 -2.2747 -1.7900 H 0 0 0 0 0 0 -3.6425 -0.1936 1.7766 H 0 0 0 0 0 0 -5.7972 -1.4276 1.7416 H 0 0 0 0 0 0 0.0075 -1.9443 0.0035 H 0 0 0 0 0 0 -0.1452 4.5434 0.0294 H 0 0 0 0 0 0 -4.1996 2.8938 -0.2750 H 0 0 0 0 0 0 -4.1077 1.1675 -0.2600 H 0 0 0 0 0 0 2.4177 1.4126 -1.4839 H 0 0 0 0 0 0 4.8619 1.0609 -1.4474 H 0 0 0 0 0 0 4.3963 -1.9182 1.6376 H 0 0 0 0 0 0 1.9485 -1.5660 1.6127 H 0 0 0 0 0 0 6.7381 -0.3505 -0.8351 H 0 0 0 0 0 0 6.7374 -0.0148 0.8879 H 0 0 0 0 0 0 7.6316 -2.0539 0.3593 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815376 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -60.115 > 8.30826e-05 > 1 $$$$ ZINC01609268 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.7869 -0.9128 0.7044 C 0 0 0 0 0 0 -5.8773 -1.4179 -0.2621 O 0 0 0 0 0 0 -4.5501 -1.0669 -0.1505 C 0 0 0 0 0 0 -3.6701 -1.5835 -1.1219 C 0 0 0 0 0 0 -2.2962 -1.2770 -1.0878 C 0 0 0 0 0 0 -1.7825 -0.4397 -0.0792 C 0 0 0 0 0 0 -2.6531 0.0745 0.9020 C 0 0 0 0 0 0 -4.0274 -0.2318 0.8680 C 0 0 0 0 0 0 -0.3569 -0.1304 -0.0440 C 0 0 0 0 0 0 0.7171 -0.9817 -0.0226 C 0 0 0 0 0 0 1.9059 -0.2619 0.0198 N 0 0 0 0 0 0 1.6038 1.0979 0.0089 C 0 0 0 0 0 0 0.1870 1.2036 -0.0409 C 0 0 0 0 0 0 -0.2943 2.5305 -0.0836 C 0 0 0 0 0 0 0.5641 3.5576 -0.0605 N 0 0 0 0 0 0 1.8699 3.3079 0.0040 C 0 0 0 0 0 0 2.4882 2.1324 0.0350 N 0 0 0 0 0 0 -1.5864 2.8559 -0.1606 N 0 0 0 0 0 0 3.1921 -0.8489 0.0658 C 0 0 0 0 0 0 4.2233 -0.3982 -0.7874 C 0 0 0 0 0 0 5.4944 -1.0036 -0.7455 C 0 0 0 0 0 0 5.7414 -2.0648 0.1466 C 0 0 0 0 0 0 4.7164 -2.5198 0.9984 C 0 0 0 0 0 0 3.4448 -1.9149 0.9578 C 0 0 0 0 0 0 -6.5303 -1.2520 1.7089 H 0 0 0 0 0 0 -6.8216 0.1773 0.6879 H 0 0 0 0 0 0 -7.7893 -1.2774 0.4799 H 0 0 0 0 0 0 -4.0567 -2.2223 -1.9024 H 0 0 0 0 0 0 -1.6403 -1.6813 -1.8448 H 0 0 0 0 0 0 -2.2666 0.7085 1.6875 H 0 0 0 0 0 0 -4.6581 0.1855 1.6376 H 0 0 0 0 0 0 0.7261 -2.0626 -0.0283 H 0 0 0 0 0 0 2.5122 4.1761 0.0228 H 0 0 0 0 0 0 -1.8319 3.8083 -0.3789 H 0 0 0 0 0 0 -2.2623 2.1371 -0.3783 H 0 0 0 0 0 0 4.0460 0.4175 -1.4738 H 0 0 0 0 0 0 6.2802 -0.6502 -1.3972 H 0 0 0 0 0 0 6.7178 -2.5270 0.1795 H 0 0 0 0 0 0 4.9066 -3.3312 1.6859 H 0 0 0 0 0 0 2.6693 -2.2676 1.6218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 19 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 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01609268 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -58.6969 > 6.62859e-05 > 1 $$$$ ZINC03815391 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.8641 3.1652 -1.1607 C 0 0 0 0 0 0 4.5608 2.6223 -1.3108 O 0 0 0 0 0 0 4.1186 1.7222 -0.3660 C 0 0 0 0 0 0 4.8813 1.2978 0.7507 C 0 0 0 0 0 0 4.3442 0.3745 1.6687 C 0 0 0 0 0 0 3.0464 -0.1355 1.4817 C 0 0 0 0 0 0 2.2813 0.2701 0.3704 C 0 0 0 0 0 0 2.8205 1.2012 -0.5400 C 0 0 0 0 0 0 0.9305 -0.2460 0.1697 C 0 0 0 0 0 0 -0.2447 0.4394 0.0032 C 0 0 0 0 0 0 -1.3060 -0.4462 -0.1489 N 0 0 0 0 0 0 -0.8111 -1.7471 -0.0954 C 0 0 0 0 0 0 0.5945 -1.6450 0.0930 C 0 0 0 0 0 0 1.2648 -2.8869 0.1423 C 0 0 0 0 0 0 0.5742 -4.0285 0.0309 N 0 0 0 0 0 0 -0.7464 -3.9722 -0.1247 C 0 0 0 0 0 0 -1.5266 -2.9003 -0.2073 N 0 0 0 0 0 0 2.5852 -3.0197 0.2837 N 0 0 0 0 0 0 -2.6528 -0.0498 -0.3252 C 0 0 0 0 0 0 -3.4618 -0.6503 -1.3144 C 0 0 0 0 0 0 -4.7933 -0.2289 -1.4924 C 0 0 0 0 0 0 -5.3226 0.7984 -0.6875 C 0 0 0 0 0 0 -4.5220 1.4086 0.3004 C 0 0 0 0 0 0 -3.1899 0.9788 0.4792 C 0 0 0 0 0 0 -5.0980 2.5099 1.1722 C 0 0 0 0 0 0 -4.1527 3.5084 1.5003 O 0 0 0 0 0 0 5.9578 3.7250 -0.2292 H 0 0 0 0 0 0 6.6267 2.3859 -1.1935 H 0 0 0 0 0 0 6.0629 3.8550 -1.9807 H 0 0 0 0 0 0 5.8792 1.6679 0.9280 H 0 0 0 0 0 0 4.9278 0.0590 2.5211 H 0 0 0 0 0 0 2.6372 -0.8388 2.1939 H 0 0 0 0 0 0 2.2366 1.5197 -1.3911 H 0 0 0 0 0 0 -0.4120 1.5078 -0.0126 H 0 0 0 0 0 0 -1.2490 -4.9248 -0.2055 H 0 0 0 0 0 0 3.0005 -3.9217 0.1143 H 0 0 0 0 0 0 3.1738 -2.2054 0.1769 H 0 0 0 0 0 0 -3.0661 -1.4388 -1.9385 H 0 0 0 0 0 0 -5.4078 -0.6957 -2.2483 H 0 0 0 0 0 0 -6.3454 1.1151 -0.8319 H 0 0 0 0 0 0 -2.5833 1.4451 1.2421 H 0 0 0 0 0 0 -5.9408 2.9804 0.6638 H 0 0 0 0 0 0 -5.4836 2.0648 2.0903 H 0 0 0 0 0 0 -4.5782 4.1666 2.0287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 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 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 19 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 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03815391 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -59.2786 > 2.97436e-05 > 1 $$$$ ZINC03815323 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.0703 4.4714 -0.6735 C 0 0 0 0 0 0 4.8565 3.7373 -0.7482 O 0 0 0 0 0 0 4.7918 2.5226 -0.1014 C 0 0 0 0 0 0 5.8443 1.9715 0.6710 C 0 0 0 0 0 0 5.6842 0.7222 1.3012 C 0 0 0 0 0 0 4.4778 0.0108 1.1665 C 0 0 0 0 0 0 3.4271 0.5427 0.3931 C 0 0 0 0 0 0 3.5900 1.7975 -0.2281 C 0 0 0 0 0 0 2.1665 -0.1798 0.2519 C 0 0 0 0 0 0 0.8902 0.2487 0.5072 C 0 0 0 0 0 0 -0.0234 -0.7666 0.2448 N 0 0 0 0 0 0 0.6746 -1.8853 -0.2071 C 0 0 0 0 0 0 2.0512 -1.5353 -0.2225 C 0 0 0 0 0 0 2.9034 -2.5609 -0.6886 C 0 0 0 0 0 0 2.3902 -3.7435 -1.0498 N 0 0 0 0 0 0 1.0767 -3.9366 -0.9657 C 0 0 0 0 0 0 0.1372 -3.0817 -0.5710 N 0 0 0 0 0 0 4.2260 -2.4384 -0.8124 N 0 0 0 0 0 0 -1.4220 -0.6559 0.4206 C 0 0 0 0 0 0 -2.3119 -1.0996 -0.5813 C 0 0 0 0 0 0 -3.7034 -0.9954 -0.3956 C 0 0 0 0 0 0 -4.2199 -0.4384 0.7936 C 0 0 0 0 0 0 -3.3328 0.0184 1.7924 C 0 0 0 0 0 0 -1.9405 -0.0899 1.6055 C 0 0 0 0 0 0 -5.7170 -0.3293 0.9896 C 0 0 0 0 0 0 -7.6580 1.1390 0.4430 C 0 0 0 0 0 0 -8.0504 2.1792 -0.6134 C 0 0 0 0 0 0 -7.3663 1.8241 -1.8035 O 0 0 0 0 0 0 -6.2038 0.9069 0.3545 N 0 3 0 0 0 0 6.3060 4.7486 0.3548 H 0 0 0 0 0 0 6.9036 3.9089 -1.0969 H 0 0 0 0 0 0 5.9699 5.3925 -1.2476 H 0 0 0 0 0 0 6.7835 2.4880 0.7988 H 0 0 0 0 0 0 6.4891 0.3099 1.8926 H 0 0 0 0 0 0 4.3613 -0.9446 1.6593 H 0 0 0 0 0 0 2.7890 2.2132 -0.8210 H 0 0 0 0 0 0 0.5656 1.2146 0.8671 H 0 0 0 0 0 0 0.7267 -4.9123 -1.2695 H 0 0 0 0 0 0 4.7490 -3.1615 -1.2813 H 0 0 0 0 0 0 4.6645 -1.5340 -0.7086 H 0 0 0 0 0 0 -1.9263 -1.5400 -1.4911 H 0 0 0 0 0 0 -4.3590 -1.3633 -1.1728 H 0 0 0 0 0 0 -3.7019 0.4379 2.7180 H 0 0 0 0 0 0 -1.2692 0.2434 2.3850 H 0 0 0 0 0 0 -6.2072 -1.2015 0.5523 H 0 0 0 0 0 0 -5.9541 -0.3273 2.0552 H 0 0 0 0 0 0 -8.1860 0.2063 0.2336 H 0 0 0 0 0 0 -7.9479 1.4571 1.4459 H 0 0 0 0 0 0 -9.1306 2.1834 -0.7757 H 0 0 0 0 0 0 -7.7613 3.1881 -0.3116 H 0 0 0 0 0 0 -7.7160 2.3333 -2.5304 H 0 0 0 0 0 0 -5.6972 1.7036 0.7078 H 0 0 0 0 0 0 -6.0365 0.8683 -0.6479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 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 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 19 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 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 29 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 29 1 M END > ZINC03815323 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -56.5852 > 6.90575e-05 > 1 $$$$ ZINC03815390 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.0285 5.2949 -0.0738 C 0 0 0 0 0 0 4.0530 4.2956 -0.3305 O 0 0 0 0 0 0 4.1609 3.0951 0.3371 C 0 0 0 0 0 0 5.1805 2.7912 1.2734 C 0 0 0 0 0 0 5.2084 1.5359 1.9112 C 0 0 0 0 0 0 4.2245 0.5729 1.6210 C 0 0 0 0 0 0 3.2112 0.8582 0.6848 C 0 0 0 0 0 0 3.1832 2.1195 0.0562 C 0 0 0 0 0 0 2.1798 -0.1294 0.3813 C 0 0 0 0 0 0 0.8160 -0.0038 0.4350 C 0 0 0 0 0 0 0.2042 -1.1987 0.0729 N 0 0 0 0 0 0 1.1929 -2.1267 -0.2452 C 0 0 0 0 0 0 2.4428 -1.4729 -0.0684 C 0 0 0 0 0 0 3.5643 -2.2735 -0.3777 C 0 0 0 0 0 0 3.3957 -3.5386 -0.7822 N 0 0 0 0 0 0 2.1613 -4.0254 -0.8864 C 0 0 0 0 0 0 1.0062 -3.4118 -0.6536 N 0 0 0 0 0 0 4.8281 -1.8504 -0.3090 N 0 0 0 0 0 0 -1.1953 -1.4000 0.0432 C 0 0 0 0 0 0 -1.8146 -2.0098 -1.0691 C 0 0 0 0 0 0 -3.2117 -2.1815 -1.0987 C 0 0 0 0 0 0 -4.0045 -1.7400 -0.0180 C 0 0 0 0 0 0 -3.3860 -1.1356 1.0971 C 0 0 0 0 0 0 -1.9890 -0.9632 1.1260 C 0 0 0 0 0 0 -5.5198 -1.9112 -0.0559 C 0 0 0 0 0 0 -6.2656 -0.6441 -0.5000 C 0 0 0 0 0 0 -7.4865 -0.5826 -0.3741 O 0 0 0 0 0 0 -5.5497 0.3661 -1.0085 N 0 0 0 0 0 0 -6.0838 1.6629 -1.3982 C 0 0 0 0 0 0 -6.1307 2.5981 -0.1841 C 0 0 0 0 0 0 -4.8059 2.8714 0.2339 O 0 0 0 0 0 0 5.0192 5.6015 0.9730 H 0 0 0 0 0 0 6.0291 4.9538 -0.3427 H 0 0 0 0 0 0 4.8081 6.1758 -0.6767 H 0 0 0 0 0 0 5.9509 3.5045 1.5226 H 0 0 0 0 0 0 5.9847 1.3118 2.6281 H 0 0 0 0 0 0 4.2479 -0.3864 2.1195 H 0 0 0 0 0 0 2.4063 2.3460 -0.6592 H 0 0 0 0 0 0 0.2247 0.8574 0.7134 H 0 0 0 0 0 0 2.0890 -5.0520 -1.2142 H 0 0 0 0 0 0 5.5501 -2.4160 -0.7260 H 0 0 0 0 0 0 5.0106 -0.8625 -0.2018 H 0 0 0 0 0 0 -1.2196 -2.3523 -1.9039 H 0 0 0 0 0 0 -3.6693 -2.6519 -1.9574 H 0 0 0 0 0 0 -3.9820 -0.7947 1.9319 H 0 0 0 0 0 0 -1.5310 -0.4994 1.9874 H 0 0 0 0 0 0 -5.7874 -2.7260 -0.7292 H 0 0 0 0 0 0 -5.8766 -2.1980 0.9339 H 0 0 0 0 0 0 -4.5440 0.2689 -1.0018 H 0 0 0 0 0 0 -5.4599 2.0874 -2.1854 H 0 0 0 0 0 0 -7.0831 1.5466 -1.8225 H 0 0 0 0 0 0 -6.6222 3.5346 -0.4511 H 0 0 0 0 0 0 -6.7037 2.1546 0.6324 H 0 0 0 0 0 0 -4.8394 3.4232 1.0013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 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 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 19 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 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03815390 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -68.6252 > 8.30931e-05 > 1 $$$$ ZINC03815324 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -7.7990 -0.6719 -1.0182 C 0 0 0 0 0 0 -5.6023 0.3912 -0.5121 C 0 0 0 0 0 0 -5.0248 -0.7119 0.3950 C 0 0 0 0 0 0 -3.5111 -0.7432 0.3356 C 0 0 0 0 0 0 -2.7449 -0.0939 1.3269 C 0 0 0 0 0 0 -1.3379 -0.1330 1.2725 C 0 0 0 0 0 0 -0.6835 -0.8221 0.2283 C 0 0 0 0 0 0 -1.4531 -1.4625 -0.7667 C 0 0 0 0 0 0 -2.8592 -1.4271 -0.7120 C 0 0 0 0 0 0 0.7298 -0.8541 0.1818 N 0 0 0 0 0 0 1.5504 0.2515 0.3774 C 0 0 0 0 0 0 2.8691 -0.1098 0.2857 C 0 0 0 0 0 0 2.8820 -1.5203 -0.0081 C 0 0 0 0 0 0 1.5341 -1.9669 -0.0578 C 0 0 0 0 0 0 1.1107 -3.2378 -0.3004 N 0 0 0 0 0 0 2.1342 -4.0631 -0.4983 C 0 0 0 0 0 0 3.4351 -3.7849 -0.5012 N 0 0 0 0 0 0 3.8363 -2.5303 -0.2615 C 0 0 0 0 0 0 5.1542 -2.3254 -0.2935 N 0 0 0 0 0 0 4.0641 0.7162 0.4297 C 0 0 0 0 0 0 5.0706 0.3691 1.3524 C 0 0 0 0 0 0 6.2134 1.1787 1.4871 C 0 0 0 0 0 0 6.3528 2.3429 0.7068 C 0 0 0 0 0 0 5.3432 2.7090 -0.2178 C 0 0 0 0 0 0 4.2051 1.8871 -0.3421 C 0 0 0 0 0 0 5.3918 3.8298 -1.0176 O 0 0 0 0 0 0 6.5440 4.6569 -0.9412 C 0 0 0 0 0 0 -7.6130 1.7939 -0.9277 C 0 0 0 0 0 0 -8.8438 2.1837 -0.0943 C 0 0 0 0 0 0 -8.5489 1.8662 1.2565 O 0 0 0 0 0 0 -7.0847 0.4947 -0.4399 N 0 3 1 0 0 0 -7.5471 -1.5965 -0.4990 H 0 0 0 0 0 0 -8.8801 -0.5539 -0.9343 H 0 0 0 0 0 0 -7.5570 -0.7995 -2.0746 H 0 0 0 0 0 0 -5.1548 1.3354 -0.1959 H 0 0 0 0 0 0 -5.2918 0.2360 -1.5471 H 0 0 0 0 0 0 -5.3854 -1.6993 0.1056 H 0 0 0 0 0 0 -5.3369 -0.5607 1.4299 H 0 0 0 0 0 0 -3.2224 0.4279 2.1440 H 0 0 0 0 0 0 -0.7619 0.3537 2.0468 H 0 0 0 0 0 0 -0.9645 -1.9978 -1.5692 H 0 0 0 0 0 0 -3.4231 -1.9412 -1.4769 H 0 0 0 0 0 0 1.1324 1.2280 0.5761 H 0 0 0 0 0 0 1.8756 -5.0932 -0.6955 H 0 0 0 0 0 0 5.7615 -3.0601 -0.6213 H 0 0 0 0 0 0 5.5207 -1.3838 -0.2791 H 0 0 0 0 0 0 4.9683 -0.5194 1.9602 H 0 0 0 0 0 0 6.9845 0.9078 2.1937 H 0 0 0 0 0 0 7.2426 2.9392 0.8393 H 0 0 0 0 0 0 3.4367 2.1612 -1.0497 H 0 0 0 0 0 0 6.6643 5.0819 0.0562 H 0 0 0 0 0 0 7.4474 4.1089 -1.2126 H 0 0 0 0 0 0 6.4394 5.4856 -1.6414 H 0 0 0 0 0 0 -6.8669 2.5790 -0.7925 H 0 0 0 0 0 0 -7.8381 1.7676 -1.9957 H 0 0 0 0 0 0 -9.0623 3.2486 -0.1999 H 0 0 0 0 0 0 -9.7354 1.6393 -0.4114 H 0 0 0 0 0 0 -9.2067 2.2637 1.8212 H 0 0 0 0 0 0 -7.3423 0.5625 0.5447 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 20 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 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M CHG 1 31 1 M END > ZINC03815324 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 31_S_28_2_1_59 > -33.8554 > 8.5891e-05 > 1 $$$$ ZINC03815025 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -6.2642 -1.6458 -0.8525 C 0 0 0 0 0 0 -6.8982 -0.4295 -0.5331 C 0 0 0 0 0 0 -6.1341 0.6729 -0.1036 C 0 0 0 0 0 0 -4.7324 0.5610 0.0081 C 0 0 0 0 0 0 -3.9616 1.6608 0.4350 C 0 0 0 0 0 0 -2.5600 1.5636 0.5510 C 0 0 0 0 0 0 -1.9288 0.3352 0.2330 C 0 0 0 0 0 0 -2.6955 -0.7730 -0.1995 C 0 0 0 0 0 0 -4.0952 -0.6620 -0.3119 C 0 0 0 0 0 0 -4.8648 -1.7626 -0.7425 C 0 0 0 0 0 0 -0.5232 0.3024 0.3723 C 0 0 0 0 0 0 0.1732 1.3732 0.7781 N 0 0 0 0 0 0 -0.5168 2.4734 1.0478 C 0 0 0 0 0 0 -1.8333 2.6199 0.9575 N 0 0 0 0 0 0 0.1735 -0.8263 0.1136 N 0 0 0 0 0 0 1.4621 -1.2103 0.2223 C 0 0 0 0 0 0 1.7494 -2.5084 0.6969 C 0 0 0 0 0 0 3.0832 -2.9489 0.8050 C 0 0 0 0 0 0 4.1402 -2.0963 0.4325 C 0 0 0 0 0 0 3.8622 -0.8041 -0.0500 C 0 0 0 0 0 0 2.5289 -0.3643 -0.1583 C 0 0 0 0 0 0 5.3785 0.4141 -0.5934 Br 0 0 0 0 0 0 -6.8523 -2.4899 -1.1827 H 0 0 0 0 0 0 -7.9718 -0.3409 -0.6183 H 0 0 0 0 0 0 -6.6286 1.6028 0.1384 H 0 0 0 0 0 0 -4.4428 2.5965 0.6784 H 0 0 0 0 0 0 -2.2234 -1.7089 -0.4537 H 0 0 0 0 0 0 -4.3896 -2.7003 -0.9909 H 0 0 0 0 0 0 0.0474 3.3337 1.3748 H 0 0 0 0 0 0 -0.4575 -1.5980 -0.0108 H 0 0 0 0 0 0 0.9534 -3.1768 0.9922 H 0 0 0 0 0 0 3.2964 -3.9409 1.1755 H 0 0 0 0 0 0 5.1648 -2.4287 0.5140 H 0 0 0 0 0 0 2.3361 0.6299 -0.5337 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC03815025 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -55.2116 > 0.000119528 > 1 $$$$ ZINC03815106 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -3.1170 -2.9491 -0.7680 C 0 0 0 0 0 0 -1.7812 -2.5131 -0.6661 C 0 0 0 0 0 0 -1.4882 -1.2073 -0.2167 C 0 0 0 0 0 0 -2.5517 -0.3489 0.1451 C 0 0 0 0 0 0 -3.8869 -0.7842 0.0429 C 0 0 0 0 0 0 -4.1705 -2.0842 -0.4146 C 0 0 0 0 0 0 -5.3979 0.4522 0.5590 Br 0 0 0 0 0 0 -0.1973 -0.8287 -0.1140 N 0 0 0 0 0 0 0.5043 0.2947 -0.3817 C 0 0 0 0 0 0 1.9092 0.3244 -0.2431 C 0 0 0 0 0 0 2.6705 -0.7815 0.1928 C 0 0 0 0 0 0 4.0698 -0.6946 0.3107 C 0 0 0 0 0 0 4.7264 0.5324 -0.0140 C 0 0 0 0 0 0 3.9500 1.6272 -0.4447 C 0 0 0 0 0 0 2.5486 1.5440 -0.5646 C 0 0 0 0 0 0 1.8271 2.6016 -0.9774 N 0 0 0 0 0 0 0.5092 2.4634 -1.0701 C 0 0 0 0 0 0 -0.1849 1.3670 -0.7947 N 0 0 0 0 0 0 6.0741 0.6490 0.0888 N 0 0 0 0 0 0 6.7623 -0.4351 0.5084 C 0 0 0 0 0 0 6.1120 -1.6436 0.8278 C 0 0 0 0 0 0 4.7706 -1.7742 0.7292 N 0 0 0 0 0 0 -3.3344 -3.9474 -1.1187 H 0 0 0 0 0 0 -0.9884 -3.1919 -0.9460 H 0 0 0 0 0 0 -2.3558 0.6515 0.5019 H 0 0 0 0 0 0 -5.1966 -2.4133 -0.4913 H 0 0 0 0 0 0 0.4233 -1.6065 0.0280 H 0 0 0 0 0 0 2.1970 -1.7157 0.4500 H 0 0 0 0 0 0 4.4426 2.5563 -0.6899 H 0 0 0 0 0 0 -0.0502 3.3248 -1.4025 H 0 0 0 0 0 0 7.8350 -0.3386 0.5896 H 0 0 0 0 0 0 6.6693 -2.5062 1.1626 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M END > ZINC03815106 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -41.9157 > 0.000199993 > 1 $$$$ ZINC04617810 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.5345 0.7285 -0.7400 C 0 0 0 0 0 0 5.7921 -0.3226 -0.1390 O 0 0 0 0 0 0 4.4247 -0.1691 -0.0344 C 0 0 0 0 0 0 3.7051 0.9605 -0.4824 C 0 0 0 0 0 0 2.3054 1.0362 -0.3365 C 0 0 0 0 0 0 1.6154 -0.0391 0.2699 C 0 0 0 0 0 0 2.3228 -1.1744 0.7209 C 0 0 0 0 0 0 3.7165 -1.2267 0.5644 C 0 0 0 0 0 0 4.4074 -2.3125 0.9942 O 0 0 0 0 0 0 0.2195 0.1017 0.3843 C 0 0 0 0 0 0 -0.4094 1.1978 -0.0609 N 0 0 0 0 0 0 0.3346 2.1445 -0.6143 C 0 0 0 0 0 0 1.6513 2.1220 -0.7735 N 0 0 0 0 0 0 -0.5440 -0.8588 0.9433 N 0 0 0 0 0 0 -1.9870 -0.8223 1.1236 C 0 0 2 0 0 0 -2.7667 -2.1154 1.0892 C 0 0 0 0 0 0 -2.8980 -1.1214 -0.0446 C 0 0 1 0 0 0 -4.1651 -0.3528 -0.2475 C 0 0 0 0 0 0 -4.1379 1.0564 -0.3029 C 0 0 0 0 0 0 -5.3263 1.7868 -0.4971 C 0 0 0 0 0 0 -6.5527 1.1102 -0.6402 C 0 0 0 0 0 0 -6.5874 -0.2965 -0.5901 C 0 0 0 0 0 0 -5.3971 -1.0243 -0.3956 C 0 0 0 0 0 0 6.2254 0.8943 -1.7729 H 0 0 0 0 0 0 6.4331 1.6587 -0.1792 H 0 0 0 0 0 0 7.5918 0.4638 -0.7507 H 0 0 0 0 0 0 4.1924 1.7995 -0.9486 H 0 0 0 0 0 0 1.8210 -2.0087 1.1843 H 0 0 0 0 0 0 5.3284 -2.1786 0.8097 H 0 0 0 0 0 0 -0.1837 3.0228 -0.9699 H 0 0 0 0 0 0 -0.0651 -1.6595 1.3193 H 0 0 0 0 0 0 -2.2938 -0.0502 1.8277 H 0 0 0 0 0 0 -2.2197 -3.0344 0.8893 H 0 0 0 0 0 0 -3.6071 -2.2103 1.7745 H 0 0 0 0 0 0 -2.4386 -1.3713 -0.9993 H 0 0 0 0 0 0 -3.1970 1.5784 -0.1948 H 0 0 0 0 0 0 -5.2950 2.8658 -0.5364 H 0 0 0 0 0 0 -7.4648 1.6694 -0.7894 H 0 0 0 0 0 0 -7.5269 -0.8180 -0.7015 H 0 0 0 0 0 0 -5.4305 -2.1035 -0.3599 H 0 0 0 0 0 0 1 2 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 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 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04617810 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_14_17_16_32 > 17_S_15_18_16_35 > -106.08 > 0.000140517 > 1 $$$$ ZINC04617809 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.5345 0.7253 0.7429 C 0 0 0 0 0 0 5.7920 -0.3246 0.1401 O 0 0 0 0 0 0 4.4246 -0.1706 0.0354 C 0 0 0 0 0 0 3.7052 0.9585 0.4850 C 0 0 0 0 0 0 2.3056 1.0349 0.3389 C 0 0 0 0 0 0 1.6154 -0.0393 -0.2694 C 0 0 0 0 0 0 2.3226 -1.1740 -0.7220 C 0 0 0 0 0 0 3.7162 -1.2271 -0.5653 C 0 0 0 0 0 0 4.4069 -2.3123 -0.9966 O 0 0 0 0 0 0 0.2195 0.1021 -0.3839 C 0 0 0 0 0 0 -0.4091 1.1978 0.0629 N 0 0 0 0 0 0 0.3351 2.1433 0.6180 C 0 0 0 0 0 0 1.6517 2.1202 0.7774 N 0 0 0 0 0 0 -0.5441 -0.8573 -0.9446 N 0 0 0 0 0 0 -1.9871 -0.8200 -1.1252 C 0 0 1 0 0 0 -2.7671 -2.1130 -1.0930 C 0 0 0 0 0 0 -2.8983 -1.1207 0.0423 C 0 0 2 0 0 0 -4.1652 -0.3520 0.2462 C 0 0 0 0 0 0 -5.3975 -1.0234 0.3929 C 0 0 0 0 0 0 -6.5877 -0.2956 0.5883 C 0 0 0 0 0 0 -6.5525 1.1111 0.6406 C 0 0 0 0 0 0 -5.3259 1.7875 0.4988 C 0 0 0 0 0 0 -4.1377 1.0570 0.3038 C 0 0 0 0 0 0 7.5917 0.4602 0.7534 H 0 0 0 0 0 0 6.4336 1.6564 0.1835 H 0 0 0 0 0 0 6.2253 0.8895 1.7760 H 0 0 0 0 0 0 4.1926 1.7967 0.9526 H 0 0 0 0 0 0 1.8206 -2.0075 -1.1869 H 0 0 0 0 0 0 5.3279 -2.1790 -0.8117 H 0 0 0 0 0 0 -0.1831 3.0212 0.9748 H 0 0 0 0 0 0 -0.0653 -1.6575 -1.3218 H 0 0 0 0 0 0 -2.2934 -0.0467 -1.8281 H 0 0 0 0 0 0 -2.2205 -3.0324 -0.8944 H 0 0 0 0 0 0 -3.6074 -2.2065 -1.7786 H 0 0 0 0 0 0 -2.4393 -1.3722 0.9968 H 0 0 0 0 0 0 -5.4312 -2.1026 0.3554 H 0 0 0 0 0 0 -7.5273 -0.8169 0.6986 H 0 0 0 0 0 0 -7.4645 1.6703 0.7905 H 0 0 0 0 0 0 -5.2943 2.8665 0.5399 H 0 0 0 0 0 0 -3.1966 1.5789 0.1967 H 0 0 0 0 0 0 1 2 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 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 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04617809 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 15_S_14_17_16_32 > 17_R_15_18_16_35 > -106.08 > 0.000129652 > 1 $$$$ ZINC03815339 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.7727 -1.4261 -0.3420 C 0 0 0 0 0 0 -4.4404 -1.9136 -0.4063 O 0 0 0 0 0 0 -3.4126 -0.9965 -0.3225 C 0 0 0 0 0 0 -3.5884 0.3976 -0.1784 C 0 0 0 0 0 0 -2.4811 1.2658 -0.1010 C 0 0 0 0 0 0 -1.1761 0.7267 -0.1686 C 0 0 0 0 0 0 -0.9856 -0.6650 -0.3118 C 0 0 0 0 0 0 -2.1042 -1.5094 -0.3878 C 0 0 0 0 0 0 -1.9373 -2.8488 -0.5274 O 0 0 0 0 0 0 -0.1165 1.6491 -0.0853 C 0 0 0 0 0 0 -0.3415 2.9632 0.0478 N 0 0 0 0 0 0 -1.6051 3.3593 0.1016 C 0 0 0 0 0 0 -2.6806 2.5852 0.0346 N 0 0 0 0 0 0 1.1675 1.2503 -0.1399 N 0 0 0 0 0 0 2.3619 2.0640 0.0158 C 0 0 1 0 0 0 3.0717 2.0867 1.3473 C 0 0 0 0 0 0 3.6963 1.3692 0.1679 C 0 0 1 0 0 0 3.7854 -0.1283 0.1117 C 0 0 0 0 0 0 4.1134 -0.8795 1.2606 C 0 0 0 0 0 0 4.1744 -2.2855 1.2013 C 0 0 0 0 0 0 3.9110 -2.9518 -0.0104 C 0 0 0 0 0 0 3.5920 -2.2100 -1.1633 C 0 0 0 0 0 0 3.5334 -0.8044 -1.1015 C 0 0 0 0 0 0 -5.9673 -0.9232 0.6063 H 0 0 0 0 0 0 -5.9864 -0.7417 -1.1642 H 0 0 0 0 0 0 -6.4675 -2.2623 -0.4202 H 0 0 0 0 0 0 -4.5648 0.8471 -0.1231 H 0 0 0 0 0 0 0.0005 -1.1003 -0.3650 H 0 0 0 0 0 0 -2.7919 -3.2593 -0.5582 H 0 0 0 0 0 0 -1.7762 4.4202 0.2100 H 0 0 0 0 0 0 1.3421 0.2579 -0.1969 H 0 0 0 0 0 0 2.3173 2.9925 -0.5517 H 0 0 0 0 0 0 3.5086 3.0361 1.6504 H 0 0 0 0 0 0 2.6463 1.4915 2.1528 H 0 0 0 0 0 0 4.5665 1.8311 -0.2955 H 0 0 0 0 0 0 4.3164 -0.3779 2.1959 H 0 0 0 0 0 0 4.4230 -2.8527 2.0866 H 0 0 0 0 0 0 3.9567 -4.0303 -0.0561 H 0 0 0 0 0 0 3.3934 -2.7192 -2.0954 H 0 0 0 0 0 0 3.2877 -0.2405 -1.9905 H 0 0 0 0 0 0 1 2 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 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 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03815339 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 15_S_14_17_16_32 > 17_S_15_18_16_35 > -108.79 > 0.000105499 > 1 $$$$ ZINC04617808 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.7876 1.3998 -0.2184 C 0 0 0 0 0 0 -4.4580 1.8943 -0.2845 O 0 0 0 0 0 0 -3.4256 0.9801 -0.2306 C 0 0 0 0 0 0 -3.5943 -0.4176 -0.1157 C 0 0 0 0 0 0 -2.4827 -1.2825 -0.0679 C 0 0 0 0 0 0 -1.1806 -0.7363 -0.1358 C 0 0 0 0 0 0 -0.9973 0.6591 -0.2501 C 0 0 0 0 0 0 -2.1201 1.5001 -0.2969 C 0 0 0 0 0 0 -1.9601 2.8429 -0.4084 O 0 0 0 0 0 0 -0.1165 -1.6557 -0.0829 C 0 0 0 0 0 0 -0.3347 -2.9734 0.0232 N 0 0 0 0 0 0 -1.5961 -3.3760 0.0802 C 0 0 0 0 0 0 -2.6754 -2.6053 0.0404 N 0 0 0 0 0 0 1.1653 -1.2501 -0.1408 N 0 0 0 0 0 0 2.3646 -2.0618 -0.0144 C 0 0 2 0 0 0 3.0871 -2.1108 1.3096 C 0 0 0 0 0 0 3.6974 -1.3647 0.1404 C 0 0 2 0 0 0 3.7797 0.1340 0.1165 C 0 0 0 0 0 0 4.1156 0.8612 1.2786 C 0 0 0 0 0 0 4.1701 2.2683 1.2498 C 0 0 0 0 0 0 3.8924 2.9600 0.0556 C 0 0 0 0 0 0 3.5655 2.2424 -1.1103 C 0 0 0 0 0 0 3.5134 0.8355 -1.0790 C 0 0 0 0 0 0 -5.9710 0.8752 0.7203 H 0 0 0 0 0 0 -6.4865 2.2344 -0.2716 H 0 0 0 0 0 0 -6.0062 0.7327 -1.0535 H 0 0 0 0 0 0 -4.5682 -0.8725 -0.0611 H 0 0 0 0 0 0 -0.0136 1.0997 -0.3029 H 0 0 0 0 0 0 -2.8166 3.2502 -0.4222 H 0 0 0 0 0 0 -1.7617 -4.4398 0.1667 H 0 0 0 0 0 0 1.3352 -0.2560 -0.1775 H 0 0 0 0 0 0 2.3184 -2.9778 -0.6017 H 0 0 0 0 0 0 3.5307 -3.0647 1.5875 H 0 0 0 0 0 0 2.6668 -1.5353 2.1320 H 0 0 0 0 0 0 4.5651 -1.8125 -0.3412 H 0 0 0 0 0 0 4.3295 0.3400 2.2006 H 0 0 0 0 0 0 4.4247 2.8170 2.1450 H 0 0 0 0 0 0 3.9332 4.0395 0.0333 H 0 0 0 0 0 0 3.3559 2.7711 -2.0291 H 0 0 0 0 0 0 3.2616 0.2903 -1.9779 H 0 0 0 0 0 0 1 2 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 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 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04617808 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_14_17_16_32 > 17_R_15_18_16_35 > -108.79 > 9.97255e-05 > 1 $$$$ ZINC04617792 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.6368 3.2872 -0.3309 C 0 0 0 0 0 0 -1.9315 2.7026 -0.3268 O 0 0 0 0 0 0 -2.0399 1.3304 -0.2548 C 0 0 0 0 0 0 -0.9233 0.4618 -0.2318 C 0 0 0 0 0 0 -1.1077 -0.9365 -0.1542 C 0 0 0 0 0 0 -2.4067 -1.4844 -0.0976 C 0 0 0 0 0 0 -3.5115 -0.6150 -0.1246 C 0 0 0 0 0 0 -3.3443 0.7881 -0.2033 C 0 0 0 0 0 0 -4.3964 1.6808 -0.2314 O 0 0 0 0 0 0 -5.7201 1.1712 -0.1822 C 0 0 0 0 0 0 -2.5978 -2.8102 -0.0185 N 0 0 0 0 0 0 -1.5181 -3.5814 0.0058 C 0 0 0 0 0 0 -0.2565 -3.1771 -0.0426 N 0 0 0 0 0 0 -0.0437 -1.8576 -0.1240 C 0 0 0 0 0 0 1.2341 -1.4430 -0.1782 N 0 0 0 0 0 0 2.4474 -2.2154 0.0213 C 0 0 2 0 0 0 3.1018 -2.2322 1.3807 C 0 0 0 0 0 0 3.7315 -1.4488 0.2461 C 0 0 2 0 0 0 3.7178 0.0540 0.2141 C 0 0 0 0 0 0 3.8766 0.8102 1.3953 C 0 0 0 0 0 0 3.8239 2.2173 1.3555 C 0 0 0 0 0 0 3.6161 2.8809 0.1315 C 0 0 0 0 0 0 3.4671 2.1354 -1.0531 C 0 0 0 0 0 0 3.5214 0.7288 -1.0103 C 0 0 0 0 0 0 -0.0807 3.0368 0.5737 H 0 0 0 0 0 0 -0.0622 2.9807 -1.2061 H 0 0 0 0 0 0 -0.7338 4.3722 -0.3663 H 0 0 0 0 0 0 0.0763 0.8604 -0.2710 H 0 0 0 0 0 0 -4.4858 -1.0697 -0.0811 H 0 0 0 0 0 0 -5.9304 0.5259 -1.0362 H 0 0 0 0 0 0 -5.9008 0.6208 0.7420 H 0 0 0 0 0 0 -6.4257 2.0011 -0.2147 H 0 0 0 0 0 0 -1.6836 -4.6467 0.0706 H 0 0 0 0 0 0 1.3901 -0.4477 -0.2142 H 0 0 0 0 0 0 2.4736 -3.1294 -0.5702 H 0 0 0 0 0 0 3.5808 -3.1627 1.6785 H 0 0 0 0 0 0 2.6066 -1.6871 2.1818 H 0 0 0 0 0 0 4.6464 -1.8454 -0.1911 H 0 0 0 0 0 0 4.0350 0.3116 2.3408 H 0 0 0 0 0 0 3.9452 2.7872 2.2654 H 0 0 0 0 0 0 3.5797 3.9604 0.1007 H 0 0 0 0 0 0 3.3164 2.6420 -1.9956 H 0 0 0 0 0 0 3.4048 0.1617 -1.9234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04617792 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 16_R_15_18_17_35 > 18_R_16_19_17_38 > -88.4045 > 9.46308e-05 > 1 $$$$ ZINC04617793 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.7533 3.3503 1.0233 C 0 0 0 0 0 0 4.3715 2.1637 0.5497 O 0 0 0 0 0 0 3.5859 1.0629 0.2848 C 0 0 0 0 0 0 2.1812 1.0433 0.4615 C 0 0 0 0 0 0 1.4403 -0.1235 0.1691 C 0 0 0 0 0 0 2.0948 -1.2819 -0.3052 C 0 0 0 0 0 0 3.4896 -1.2541 -0.4774 C 0 0 0 0 0 0 4.2452 -0.0943 -0.1876 C 0 0 0 0 0 0 5.6146 -0.0184 -0.3406 O 0 0 0 0 0 0 6.3091 -1.1621 -0.8140 C 0 0 0 0 0 0 1.4112 -2.3995 -0.5921 N 0 0 0 0 0 0 0.0978 -2.3728 -0.4137 C 0 0 0 0 0 0 -0.6167 -1.3471 0.0257 N 0 0 0 0 0 0 0.0425 -0.2187 0.3197 C 0 0 0 0 0 0 -0.6948 0.8200 0.7637 N 0 0 0 0 0 0 -2.1354 0.8334 0.9675 C 0 0 1 0 0 0 -2.8939 2.1254 0.7759 C 0 0 0 0 0 0 -3.0610 0.9947 -0.2163 C 0 0 2 0 0 0 -4.3443 0.2306 -0.2980 C 0 0 0 0 0 0 -4.3420 -1.1741 -0.1700 C 0 0 0 0 0 0 -5.5458 -1.9007 -0.2492 C 0 0 0 0 0 0 -6.7629 -1.2252 -0.4604 C 0 0 0 0 0 0 -6.7730 0.1765 -0.5934 C 0 0 0 0 0 0 -5.5672 0.9006 -0.5136 C 0 0 0 0 0 0 4.5159 4.1137 1.1777 H 0 0 0 0 0 0 3.0370 3.7432 0.3006 H 0 0 0 0 0 0 3.2544 3.1864 1.9793 H 0 0 0 0 0 0 1.6667 1.9180 0.8189 H 0 0 0 0 0 0 3.9503 -2.1565 -0.8400 H 0 0 0 0 0 0 6.1916 -2.0084 -0.1359 H 0 0 0 0 0 0 5.9734 -1.4471 -1.8119 H 0 0 0 0 0 0 7.3733 -0.9355 -0.8767 H 0 0 0 0 0 0 -0.4442 -3.2771 -0.6482 H 0 0 0 0 0 0 -0.1990 1.6496 1.0379 H 0 0 0 0 0 0 -2.4431 0.1649 1.7702 H 0 0 0 0 0 0 -3.7213 2.3244 1.4548 H 0 0 0 0 0 0 -2.3363 3.0002 0.4485 H 0 0 0 0 0 0 -2.6140 1.1087 -1.2022 H 0 0 0 0 0 0 -3.4085 -1.6957 -0.0094 H 0 0 0 0 0 0 -5.5335 -2.9761 -0.1485 H 0 0 0 0 0 0 -7.6868 -1.7816 -0.5218 H 0 0 0 0 0 0 -7.7053 0.6968 -0.7575 H 0 0 0 0 0 0 -5.5820 1.9757 -0.6183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04617793 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 16_S_15_18_17_35 > 18_R_16_19_17_38 > -84.6018 > 9.18654e-05 > 1 $$$$ ZINC03815184 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.7519 -3.3485 -1.0326 C 0 0 0 0 0 0 -4.3705 -2.1637 -0.5551 O 0 0 0 0 0 0 -3.5852 -1.0635 -0.2868 C 0 0 0 0 0 0 -2.1806 -1.0428 -0.4637 C 0 0 0 0 0 0 -1.4400 0.1233 -0.1675 C 0 0 0 0 0 0 -2.0949 1.2800 0.3106 C 0 0 0 0 0 0 -3.4896 1.2511 0.4830 C 0 0 0 0 0 0 -4.2448 0.0919 0.1895 C 0 0 0 0 0 0 -5.6142 0.0151 0.3425 O 0 0 0 0 0 0 -6.3090 1.1569 0.8197 C 0 0 0 0 0 0 -1.4116 2.3968 0.6010 N 0 0 0 0 0 0 -0.0982 2.3712 0.4223 C 0 0 0 0 0 0 0.6166 1.3472 -0.0206 N 0 0 0 0 0 0 -0.0422 0.2195 -0.3181 C 0 0 0 0 0 0 0.6954 -0.8175 -0.7656 N 0 0 0 0 0 0 2.1359 -0.8297 -0.9697 C 0 0 2 0 0 0 2.8949 -2.1220 -0.7824 C 0 0 0 0 0 0 3.0618 -0.9945 0.2134 C 0 0 1 0 0 0 4.3448 -0.2302 0.2974 C 0 0 0 0 0 0 4.3419 1.1749 0.1739 C 0 0 0 0 0 0 5.5455 1.9018 0.2553 C 0 0 0 0 0 0 6.7629 1.2260 0.4641 C 0 0 0 0 0 0 6.7735 -0.1761 0.5925 C 0 0 0 0 0 0 5.5680 -0.9004 0.5106 C 0 0 0 0 0 0 -3.0353 -3.7435 -0.3113 H 0 0 0 0 0 0 -4.5142 -4.1117 -1.1894 H 0 0 0 0 0 0 -3.2532 -3.1814 -1.9882 H 0 0 0 0 0 0 -1.6658 -1.9162 -0.8239 H 0 0 0 0 0 0 -3.9506 2.1521 0.8486 H 0 0 0 0 0 0 -6.1920 2.0055 0.1444 H 0 0 0 0 0 0 -5.9732 1.4389 1.8185 H 0 0 0 0 0 0 -7.3731 0.9297 0.8819 H 0 0 0 0 0 0 0.4435 3.2750 0.6596 H 0 0 0 0 0 0 0.1998 -1.6464 -1.0424 H 0 0 0 0 0 0 2.4432 -0.1585 -1.7703 H 0 0 0 0 0 0 2.3377 -2.9981 -0.4577 H 0 0 0 0 0 0 3.7222 -2.3185 -1.4620 H 0 0 0 0 0 0 2.6149 -1.1119 1.1990 H 0 0 0 0 0 0 3.4082 1.6967 0.0153 H 0 0 0 0 0 0 5.5328 2.9775 0.1581 H 0 0 0 0 0 0 7.6866 1.7825 0.5272 H 0 0 0 0 0 0 7.7061 -0.6966 0.7548 H 0 0 0 0 0 0 5.5832 -1.9758 0.6118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03815184 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 16_R_15_18_17_35 > 18_S_16_19_17_38 > -84.6018 > 8.81314e-05 > 1 $$$$ ZINC04617794 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.6364 -3.2872 -0.3311 C 0 0 0 0 0 0 -1.9311 -2.7028 -0.3267 O 0 0 0 0 0 0 -2.0396 -1.3306 -0.2546 C 0 0 0 0 0 0 -0.9231 -0.4618 -0.2316 C 0 0 0 0 0 0 -1.1076 0.9365 -0.1539 C 0 0 0 0 0 0 -2.4066 1.4842 -0.0970 C 0 0 0 0 0 0 -3.5114 0.6147 -0.1240 C 0 0 0 0 0 0 -3.3441 -0.7884 -0.2029 C 0 0 0 0 0 0 -4.3961 -1.6811 -0.2309 O 0 0 0 0 0 0 -5.7198 -1.1716 -0.1815 C 0 0 0 0 0 0 -2.5978 2.8100 -0.0178 N 0 0 0 0 0 0 -1.5182 3.5812 0.0065 C 0 0 0 0 0 0 -0.2565 3.1770 -0.0421 N 0 0 0 0 0 0 -0.0437 1.8576 -0.1236 C 0 0 0 0 0 0 1.2342 1.4431 -0.1780 N 0 0 0 0 0 0 2.4474 2.2155 0.0214 C 0 0 1 0 0 0 3.1020 2.2322 1.3807 C 0 0 0 0 0 0 3.7317 1.4490 0.2460 C 0 0 1 0 0 0 3.7180 -0.0538 0.2138 C 0 0 0 0 0 0 3.8770 -0.8101 1.3949 C 0 0 0 0 0 0 3.8244 -2.2171 1.3549 C 0 0 0 0 0 0 3.6165 -2.8806 0.1309 C 0 0 0 0 0 0 3.4674 -2.1350 -1.0536 C 0 0 0 0 0 0 3.5216 -0.7284 -1.0106 C 0 0 0 0 0 0 -0.0802 -3.0369 0.5735 H 0 0 0 0 0 0 -0.7333 -4.3722 -0.3665 H 0 0 0 0 0 0 -0.0620 -2.9805 -1.2063 H 0 0 0 0 0 0 0.0766 -0.8604 -0.2710 H 0 0 0 0 0 0 -4.4857 1.0693 -0.0803 H 0 0 0 0 0 0 -5.9303 -0.5263 -1.0354 H 0 0 0 0 0 0 -6.4254 -2.0016 -0.2140 H 0 0 0 0 0 0 -5.9004 -0.6213 0.7428 H 0 0 0 0 0 0 -1.6837 4.6465 0.0714 H 0 0 0 0 0 0 1.3903 0.4478 -0.2141 H 0 0 0 0 0 0 2.4734 3.1296 -0.5700 H 0 0 0 0 0 0 3.5810 3.1628 1.6785 H 0 0 0 0 0 0 2.6069 1.6870 2.1818 H 0 0 0 0 0 0 4.6464 1.8458 -0.1914 H 0 0 0 0 0 0 4.0355 -0.3116 2.3405 H 0 0 0 0 0 0 3.9459 -2.7872 2.2648 H 0 0 0 0 0 0 3.5802 -3.9602 0.1000 H 0 0 0 0 0 0 3.3166 -2.6415 -1.9961 H 0 0 0 0 0 0 3.4048 -0.1612 -1.9237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04617794 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 16_S_15_18_17_35 > 18_S_16_19_17_38 > -88.4045 > 0.000137826 > 1 $$$$ ZINC04617801 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.4249 -4.2320 0.2450 C 0 0 0 0 0 0 -2.3141 -2.7844 -0.2061 C 0 0 0 0 0 0 -2.4574 -2.4712 -1.3881 O 0 0 0 0 0 0 -2.0401 -1.9493 0.8151 O 0 0 0 0 0 0 -1.9838 -0.6006 0.5760 C 0 0 0 0 0 0 -0.7273 0.0207 0.4456 C 0 0 0 0 0 0 -0.6473 1.4123 0.2169 C 0 0 0 0 0 0 -1.8236 2.1900 0.1319 C 0 0 0 0 0 0 -3.0723 1.5578 0.2857 C 0 0 0 0 0 0 -3.1707 0.1641 0.5116 C 0 0 0 0 0 0 -4.3666 -0.5020 0.6864 O 0 0 0 0 0 0 -5.5733 0.2178 0.4847 C 0 0 0 0 0 0 -1.7664 3.5129 -0.0827 N 0 0 0 0 0 0 -0.5637 4.0568 -0.2171 C 0 0 0 0 0 0 0.6005 3.4258 -0.1564 N 0 0 0 0 0 0 0.5681 2.1041 0.0579 C 0 0 0 0 0 0 1.7493 1.4632 0.1185 N 0 0 0 0 0 0 3.0695 1.9916 -0.1798 C 0 0 2 0 0 0 3.6562 1.7827 -1.5543 C 0 0 0 0 0 0 4.2031 1.0095 -0.3711 C 0 0 2 0 0 0 3.9592 -0.4632 -0.2031 C 0 0 0 0 0 0 3.9540 -1.3326 -1.3150 C 0 0 0 0 0 0 3.6980 -2.7073 -1.1457 C 0 0 0 0 0 0 3.4498 -3.2252 0.1395 C 0 0 0 0 0 0 3.4621 -2.3670 1.2551 C 0 0 0 0 0 0 3.7184 -0.9930 1.0828 C 0 0 0 0 0 0 -1.4851 -4.5624 0.6861 H 0 0 0 0 0 0 -2.6578 -4.8748 -0.6036 H 0 0 0 0 0 0 -3.2167 -4.3336 0.9866 H 0 0 0 0 0 0 0.1613 -0.5876 0.5121 H 0 0 0 0 0 0 -3.9436 2.1867 0.2249 H 0 0 0 0 0 0 -5.6912 1.0113 1.2236 H 0 0 0 0 0 0 -5.6195 0.6459 -0.5177 H 0 0 0 0 0 0 -6.4192 -0.4610 0.5923 H 0 0 0 0 0 0 -0.5290 5.1223 -0.3904 H 0 0 0 0 0 0 1.7240 0.4609 0.2270 H 0 0 0 0 0 0 3.2711 2.9372 0.3213 H 0 0 0 0 0 0 3.0449 1.2572 -2.2852 H 0 0 0 0 0 0 4.2635 2.5931 -1.9524 H 0 0 0 0 0 0 5.1883 1.2897 -0.0017 H 0 0 0 0 0 0 4.1431 -0.9464 -2.3063 H 0 0 0 0 0 0 3.6937 -3.3645 -2.0034 H 0 0 0 0 0 0 3.2564 -4.2803 0.2693 H 0 0 0 0 0 0 3.2791 -2.7629 2.2437 H 0 0 0 0 0 0 3.7262 -0.3387 1.9434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 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 6 30 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04617801 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 18_R_17_20_19_37 > 20_R_18_21_19_40 > -96.1479 > 0.000113817 > 1 $$$$ ZINC04617802 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.3673 -3.4175 -0.9351 C 0 0 0 0 0 0 4.4255 -2.4476 -0.2396 C 0 0 0 0 0 0 4.1390 -2.5777 0.9506 O 0 0 0 0 0 0 3.9680 -1.4914 -1.0714 O 0 0 0 0 0 0 3.1871 -0.4852 -0.5640 C 0 0 0 0 0 0 1.7913 -0.5409 -0.7423 C 0 0 0 0 0 0 0.9720 0.4962 -0.2443 C 0 0 0 0 0 0 1.5498 1.6006 0.4228 C 0 0 0 0 0 0 2.9483 1.6520 0.5756 C 0 0 0 0 0 0 3.7824 0.6197 0.0854 C 0 0 0 0 0 0 5.1583 0.6290 0.1926 O 0 0 0 0 0 0 5.7666 1.6572 0.9593 C 0 0 0 0 0 0 0.7913 2.5977 0.9009 N 0 0 0 0 0 0 -0.5199 2.5027 0.7274 C 0 0 0 0 0 0 -1.1654 1.5178 0.1194 N 0 0 0 0 0 0 -0.4311 0.5087 -0.3672 C 0 0 0 0 0 0 -1.0961 -0.4929 -0.9784 N 0 0 0 0 0 0 -2.5354 -0.5855 -1.1691 C 0 0 1 0 0 0 -3.1889 -1.9470 -1.1930 C 0 0 0 0 0 0 -3.4199 -1.0165 -0.0219 C 0 0 2 0 0 0 -4.7556 -0.3804 0.1995 C 0 0 0 0 0 0 -4.8629 1.0215 0.3119 C 0 0 0 0 0 0 -6.1165 1.6274 0.5238 C 0 0 0 0 0 0 -7.2738 0.8323 0.6275 C 0 0 0 0 0 0 -7.1743 -0.5681 0.5205 C 0 0 0 0 0 0 -5.9190 -1.1712 0.3085 C 0 0 0 0 0 0 6.2350 -2.8840 -1.3220 H 0 0 0 0 0 0 4.8589 -3.9097 -1.7634 H 0 0 0 0 0 0 5.7106 -4.1782 -0.2343 H 0 0 0 0 0 0 1.3689 -1.3907 -1.2535 H 0 0 0 0 0 0 3.3482 2.5146 1.0802 H 0 0 0 0 0 0 5.6056 2.6374 0.5089 H 0 0 0 0 0 0 5.3941 1.6636 1.9847 H 0 0 0 0 0 0 6.8423 1.4864 1.0007 H 0 0 0 0 0 0 -1.1224 3.3101 1.1167 H 0 0 0 0 0 0 -0.5460 -1.2404 -1.3639 H 0 0 0 0 0 0 -2.9107 0.1823 -1.8440 H 0 0 0 0 0 0 -4.0133 -2.0934 -1.8886 H 0 0 0 0 0 0 -2.5592 -2.8178 -1.0237 H 0 0 0 0 0 0 -2.9441 -1.2597 0.9265 H 0 0 0 0 0 0 -3.9754 1.6344 0.2345 H 0 0 0 0 0 0 -6.1881 2.7020 0.6072 H 0 0 0 0 0 0 -8.2357 1.2959 0.7906 H 0 0 0 0 0 0 -8.0605 -1.1804 0.6020 H 0 0 0 0 0 0 -5.8495 -2.2464 0.2294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 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 6 30 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04617802 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 18_S_17_20_19_37 > 20_R_18_21_19_40 > -92.8668 > 9.52331e-05 > 1 $$$$ ZINC04617803 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.5742 -3.3050 0.6635 C 0 0 0 0 0 0 4.6751 -2.0969 0.8721 C 0 0 0 0 0 0 4.6501 -1.4969 1.9468 O 0 0 0 0 0 0 3.9440 -1.8066 -0.2219 O 0 0 0 0 0 0 3.1592 -0.6825 -0.2193 C 0 0 0 0 0 0 1.7743 -0.8106 0.0014 C 0 0 0 0 0 0 0.9464 0.3337 -0.0118 C 0 0 0 0 0 0 1.5008 1.6095 -0.2640 C 0 0 0 0 0 0 2.8840 1.7191 -0.5022 C 0 0 0 0 0 0 3.7275 0.5834 -0.4867 C 0 0 0 0 0 0 5.0848 0.6324 -0.7314 O 0 0 0 0 0 0 5.6986 1.9052 -0.8678 C 0 0 0 0 0 0 0.7324 2.7080 -0.2895 N 0 0 0 0 0 0 -0.5651 2.5492 -0.0657 C 0 0 0 0 0 0 -1.1880 1.4063 0.1827 N 0 0 0 0 0 0 -0.4432 0.2933 0.2145 C 0 0 0 0 0 0 -1.0845 -0.8655 0.4685 N 0 0 0 0 0 0 -2.5068 -1.0269 0.7288 C 0 0 2 0 0 0 -3.1905 -2.3081 0.3137 C 0 0 0 0 0 0 -3.4873 -1.0186 -0.4212 C 0 0 1 0 0 0 -4.8196 -0.3514 -0.2907 C 0 0 0 0 0 0 -4.9002 0.9957 0.1196 C 0 0 0 0 0 0 -6.1509 1.6318 0.2416 C 0 0 0 0 0 0 -7.3321 0.9231 -0.0495 C 0 0 0 0 0 0 -7.2596 -0.4207 -0.4636 C 0 0 0 0 0 0 -6.0072 -1.0542 -0.5846 C 0 0 0 0 0 0 6.2729 -3.1151 -0.1507 H 0 0 0 0 0 0 6.1436 -3.5124 1.5693 H 0 0 0 0 0 0 4.9773 -4.1824 0.4174 H 0 0 0 0 0 0 1.3686 -1.7920 0.1864 H 0 0 0 0 0 0 3.2639 2.7068 -0.6993 H 0 0 0 0 0 0 6.7737 1.7748 -0.9897 H 0 0 0 0 0 0 5.3286 2.4329 -1.7477 H 0 0 0 0 0 0 5.5396 2.5216 0.0182 H 0 0 0 0 0 0 -1.1758 3.4397 -0.0889 H 0 0 0 0 0 0 -0.5164 -1.6878 0.5749 H 0 0 0 0 0 0 -2.8096 -0.5562 1.6630 H 0 0 0 0 0 0 -2.5972 -3.0563 -0.2074 H 0 0 0 0 0 0 -3.9623 -2.6991 0.9743 H 0 0 0 0 0 0 -3.0916 -0.9012 -1.4285 H 0 0 0 0 0 0 -3.9945 1.5429 0.3424 H 0 0 0 0 0 0 -6.2020 2.6633 0.5582 H 0 0 0 0 0 0 -8.2919 1.4101 0.0435 H 0 0 0 0 0 0 -8.1645 -0.9659 -0.6893 H 0 0 0 0 0 0 -5.9587 -2.0849 -0.9044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 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 6 30 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04617803 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 18_R_17_20_19_37 > 20_S_18_21_19_40 > -92.8699 > 8.01165e-05 > 1 $$$$ ZINC03815267 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.3246 -4.3240 0.4138 C 0 0 0 0 0 0 2.2260 -2.8492 0.7694 C 0 0 0 0 0 0 2.2975 -2.4677 1.9378 O 0 0 0 0 0 0 2.0461 -2.0719 -0.3155 O 0 0 0 0 0 0 2.0195 -0.7102 -0.1612 C 0 0 0 0 0 0 0.7783 -0.0488 -0.0978 C 0 0 0 0 0 0 0.7327 1.3563 0.0389 C 0 0 0 0 0 0 1.9282 2.1068 0.0949 C 0 0 0 0 0 0 3.1617 1.4327 0.0111 C 0 0 0 0 0 0 3.2254 0.0249 -0.1198 C 0 0 0 0 0 0 4.4050 -0.6841 -0.2212 O 0 0 0 0 0 0 5.6280 0.0176 -0.0576 C 0 0 0 0 0 0 1.9036 3.4423 0.2176 N 0 0 0 0 0 0 0.7140 4.0257 0.2886 C 0 0 0 0 0 0 -0.4658 3.4226 0.2498 N 0 0 0 0 0 0 -0.4660 2.0889 0.1268 C 0 0 0 0 0 0 -1.6624 1.4747 0.0949 N 0 0 0 0 0 0 -2.9858 2.0742 0.1202 C 0 0 1 0 0 0 -3.7984 2.1248 -1.1503 C 0 0 0 0 0 0 -4.1824 1.1641 -0.0433 C 0 0 1 0 0 0 -3.9903 -0.3193 -0.1802 C 0 0 0 0 0 0 -4.2606 -0.9779 -1.3989 C 0 0 0 0 0 0 -4.0544 -2.3658 -1.5219 C 0 0 0 0 0 0 -3.5786 -3.1079 -0.4242 C 0 0 0 0 0 0 -3.3143 -2.4607 0.7976 C 0 0 0 0 0 0 -3.5234 -1.0733 0.9180 C 0 0 0 0 0 0 3.1698 -4.4925 -0.2530 H 0 0 0 0 0 0 2.4672 -4.9208 1.3144 H 0 0 0 0 0 0 1.4132 -4.6539 -0.0835 H 0 0 0 0 0 0 -0.1254 -0.6363 -0.1466 H 0 0 0 0 0 0 4.0487 2.0410 0.0491 H 0 0 0 0 0 0 5.6750 0.5163 0.9116 H 0 0 0 0 0 0 6.4569 -0.6884 -0.1054 H 0 0 0 0 0 0 5.7743 0.7521 -0.8506 H 0 0 0 0 0 0 0.7056 5.1011 0.3877 H 0 0 0 0 0 0 -1.6666 0.4702 0.0066 H 0 0 0 0 0 0 -3.0595 2.9161 0.8072 H 0 0 0 0 0 0 -4.4224 3.0045 -1.2946 H 0 0 0 0 0 0 -3.3433 1.7236 -2.0537 H 0 0 0 0 0 0 -5.0787 1.3930 0.5308 H 0 0 0 0 0 0 -4.6260 -0.4176 -2.2476 H 0 0 0 0 0 0 -4.2634 -2.8612 -2.4591 H 0 0 0 0 0 0 -3.4229 -4.1730 -0.5175 H 0 0 0 0 0 0 -2.9555 -3.0285 1.6441 H 0 0 0 0 0 0 -3.3191 -0.5823 1.8594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 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 6 30 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03815267 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 18_S_17_20_19_37 > 20_S_18_21_19_40 > -96.208 > 0.000104687 > 1 $$$$ ZINC04617798 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.9124 -4.9621 -1.3243 C 0 0 0 0 0 0 5.1235 -5.3869 0.3011 C 0 0 0 0 0 0 5.6061 -3.0670 -0.4472 C 0 0 0 0 0 0 4.1924 -2.4654 -0.3176 C 0 0 0 0 0 0 4.2376 -0.9497 -0.0701 C 0 0 0 0 0 0 2.8511 -0.3074 0.0592 C 0 0 0 0 0 0 3.0622 1.0785 0.2594 O 0 0 0 0 0 0 1.9778 1.9282 0.2804 C 0 0 0 0 0 0 0.6340 1.4842 0.3069 C 0 0 0 0 0 0 -0.4257 2.4185 0.3235 C 0 0 0 0 0 0 -0.1543 3.8055 0.3182 C 0 0 0 0 0 0 1.1840 4.2355 0.2996 C 0 0 0 0 0 0 2.2555 3.3135 0.2825 C 0 0 0 0 0 0 3.5844 3.6854 0.2609 O 0 0 0 0 0 0 3.8991 5.0700 0.2920 C 0 0 0 0 0 0 -1.1437 4.7088 0.3299 N 0 0 0 0 0 0 -2.3887 4.2522 0.3475 C 0 0 0 0 0 0 -2.7570 2.9791 0.3543 N 0 0 0 0 0 0 -1.7879 2.0564 0.3461 C 0 0 0 0 0 0 -2.1758 0.7646 0.3601 N 0 0 0 0 0 0 -3.5410 0.2666 0.2806 C 0 0 2 0 0 0 -4.4094 0.2652 1.5193 C 0 0 0 0 0 0 -3.8980 -1.0405 0.9535 C 0 0 1 0 0 0 -4.8289 -2.0382 0.3203 C 0 0 0 0 0 0 -5.8489 -1.6380 -0.5735 C 0 0 0 0 0 0 -6.7100 -2.5890 -1.1545 C 0 0 0 0 0 0 -6.5633 -3.9540 -0.8466 C 0 0 0 0 0 0 -5.5551 -4.3647 0.0447 C 0 0 0 0 0 0 -4.6948 -3.4114 0.6236 C 0 0 0 0 0 0 5.5990 -4.5123 -0.8007 N 0 3 0 0 0 0 7.6943 -4.8670 -0.5684 H 0 0 0 0 0 0 6.8733 -6.0067 -1.6381 H 0 0 0 0 0 0 7.2121 -4.3753 -2.1944 H 0 0 0 0 0 0 4.1012 -5.1479 0.5950 H 0 0 0 0 0 0 5.1274 -6.4348 -0.0040 H 0 0 0 0 0 0 5.7592 -5.2942 1.1837 H 0 0 0 0 0 0 6.1361 -2.5154 -1.2268 H 0 0 0 0 0 0 6.1732 -2.9103 0.4729 H 0 0 0 0 0 0 3.6469 -2.9310 0.5038 H 0 0 0 0 0 0 3.6181 -2.6576 -1.2254 H 0 0 0 0 0 0 4.7724 -0.4569 -0.8840 H 0 0 0 0 0 0 4.8059 -0.7379 0.8372 H 0 0 0 0 0 0 2.3118 -0.7360 0.9054 H 0 0 0 0 0 0 2.2699 -0.4786 -0.8486 H 0 0 0 0 0 0 0.4076 0.4328 0.3190 H 0 0 0 0 0 0 1.3476 5.2999 0.2977 H 0 0 0 0 0 0 3.5183 5.5454 1.1970 H 0 0 0 0 0 0 4.9820 5.1934 0.2864 H 0 0 0 0 0 0 3.5042 5.5882 -0.5829 H 0 0 0 0 0 0 -3.1790 4.9884 0.3559 H 0 0 0 0 0 0 -1.4542 0.0705 0.2986 H 0 0 0 0 0 0 -4.0113 0.5284 -0.6655 H 0 0 0 0 0 0 -3.9619 0.6350 2.4397 H 0 0 0 0 0 0 -5.4640 0.5005 1.3898 H 0 0 0 0 0 0 -3.1204 -1.5419 1.5267 H 0 0 0 0 0 0 -5.9863 -0.5948 -0.8181 H 0 0 0 0 0 0 -7.4875 -2.2691 -1.8334 H 0 0 0 0 0 0 -7.2274 -4.6828 -1.2887 H 0 0 0 0 0 0 -5.4462 -5.4115 0.2885 H 0 0 0 0 0 0 -3.9314 -3.7434 1.3117 H 0 0 0 0 0 0 4.9455 -4.6204 -1.5658 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 30 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 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 9 45 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 M CHG 1 30 1 M END > ZINC04617798 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 21_R_20_23_22_52 > 23_S_21_24_22_55 > -52.0106 > 0.000101878 > 1 $$$$ ZINC03815217 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.6506 -1.7576 -0.4848 C 0 0 0 0 0 0 -6.5953 -0.1819 1.0729 C 0 0 0 0 0 0 -5.2236 -1.8955 -0.0928 C 0 0 0 0 0 0 -3.8876 -1.1284 -0.1496 C 0 0 0 0 0 0 -2.6853 -2.0826 -0.2133 C 0 0 0 0 0 0 -1.3359 -1.3570 -0.2451 C 0 0 0 0 0 0 -0.3289 -2.3533 -0.3013 O 0 0 0 0 0 0 0.9936 -1.9690 -0.2446 C 0 0 0 0 0 0 1.4118 -0.6181 -0.2552 C 0 0 0 0 0 0 2.7845 -0.2954 -0.1832 C 0 0 0 0 0 0 3.7580 -1.3139 -0.1017 C 0 0 0 0 0 0 3.3336 -2.6549 -0.1027 C 0 0 0 0 0 0 1.9620 -2.9962 -0.1742 C 0 0 0 0 0 0 1.4961 -4.2954 -0.1731 O 0 0 0 0 0 0 2.4430 -5.3524 -0.1212 C 0 0 0 0 0 0 5.0634 -1.0195 -0.0214 N 0 0 0 0 0 0 5.4031 0.2640 -0.0175 C 0 0 0 0 0 0 4.5755 1.2983 -0.0887 N 0 0 0 0 0 0 3.2690 1.0260 -0.1771 C 0 0 0 0 0 0 2.4241 2.0687 -0.2575 N 0 0 0 0 0 0 2.6865 3.4687 0.0201 C 0 0 2 0 0 0 2.4667 4.0045 1.4134 C 0 0 0 0 0 0 1.4914 4.3508 0.3060 C 0 0 2 0 0 0 0.1043 3.7693 0.2565 C 0 0 0 0 0 0 -0.6417 3.5598 1.4361 C 0 0 0 0 0 0 -1.9299 2.9929 1.3770 C 0 0 0 0 0 0 -2.4855 2.6332 0.1341 C 0 0 0 0 0 0 -1.7507 2.8427 -1.0484 C 0 0 0 0 0 0 -0.4636 3.4107 -0.9849 C 0 0 0 0 0 0 -6.4156 -1.0070 -0.1486 N 0 3 0 0 0 0 -7.8909 -2.4916 0.2868 H 0 0 0 0 0 0 -8.5039 -1.0848 -0.5864 H 0 0 0 0 0 0 -7.5439 -2.2882 -1.4326 H 0 0 0 0 0 0 -5.7463 0.4808 1.2423 H 0 0 0 0 0 0 -7.4787 0.4534 0.9876 H 0 0 0 0 0 0 -6.7184 -0.8070 1.9593 H 0 0 0 0 0 0 -5.2547 -2.5815 -0.9421 H 0 0 0 0 0 0 -5.2655 -2.5200 0.8023 H 0 0 0 0 0 0 -3.7703 -0.4894 0.7263 H 0 0 0 0 0 0 -3.8645 -0.4729 -1.0217 H 0 0 0 0 0 0 -2.7597 -2.7193 -1.0964 H 0 0 0 0 0 0 -2.6979 -2.7538 0.6471 H 0 0 0 0 0 0 -1.2774 -0.7076 -1.1202 H 0 0 0 0 0 0 -1.2197 -0.7439 0.6505 H 0 0 0 0 0 0 0.6888 0.1770 -0.3132 H 0 0 0 0 0 0 4.1051 -3.4036 -0.0420 H 0 0 0 0 0 0 1.9181 -6.3074 -0.1393 H 0 0 0 0 0 0 3.1141 -5.3293 -0.9809 H 0 0 0 0 0 0 3.0301 -5.3168 0.7975 H 0 0 0 0 0 0 6.4573 0.4887 0.0506 H 0 0 0 0 0 0 1.4437 1.8526 -0.3228 H 0 0 0 0 0 0 3.5188 3.8704 -0.5564 H 0 0 0 0 0 0 2.1620 3.2950 2.1800 H 0 0 0 0 0 0 3.1493 4.7837 1.7471 H 0 0 0 0 0 0 1.5074 5.3708 -0.0751 H 0 0 0 0 0 0 -0.2252 3.8381 2.3942 H 0 0 0 0 0 0 -2.4900 2.8479 2.2894 H 0 0 0 0 0 0 -3.4787 2.2155 0.0872 H 0 0 0 0 0 0 -2.1730 2.5837 -2.0086 H 0 0 0 0 0 0 0.0958 3.5755 -1.8960 H 0 0 0 0 0 0 -6.2645 -0.3671 -0.9177 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 30 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 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 9 45 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 M CHG 1 30 1 M END > ZINC03815217 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 21_R_20_23_22_52 > 23_R_21_24_22_55 > -58.9781 > 0.000101286 > 1 $$$$ ZINC04617797 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.8801 -5.2221 0.1726 C 0 0 0 0 0 0 5.0147 -5.1218 1.7639 C 0 0 0 0 0 0 5.5698 -3.1452 0.3639 C 0 0 0 0 0 0 4.1629 -2.5283 0.2329 C 0 0 0 0 0 0 4.2241 -1.0075 0.0228 C 0 0 0 0 0 0 2.8446 -0.3485 -0.0970 C 0 0 0 0 0 0 3.0703 1.0388 -0.2690 O 0 0 0 0 0 0 1.9947 1.8999 -0.2784 C 0 0 0 0 0 0 0.6464 1.4701 -0.3122 C 0 0 0 0 0 0 -0.4036 2.4156 -0.3156 C 0 0 0 0 0 0 -0.1179 3.7994 -0.2899 C 0 0 0 0 0 0 1.2248 4.2153 -0.2640 C 0 0 0 0 0 0 2.2867 3.2821 -0.2598 C 0 0 0 0 0 0 3.6194 3.6399 -0.2319 O 0 0 0 0 0 0 3.9483 5.0215 -0.2385 C 0 0 0 0 0 0 -1.0979 4.7129 -0.2891 N 0 0 0 0 0 0 -2.3475 4.2696 -0.3142 C 0 0 0 0 0 0 -2.7290 3.0006 -0.3398 N 0 0 0 0 0 0 -1.7694 2.0679 -0.3441 C 0 0 0 0 0 0 -2.1706 0.7805 -0.3769 N 0 0 0 0 0 0 -3.5409 0.2957 -0.3051 C 0 0 1 0 0 0 -4.4085 0.3207 -1.5442 C 0 0 0 0 0 0 -3.9110 -0.9982 -0.9965 C 0 0 2 0 0 0 -4.8526 -1.9949 -0.3780 C 0 0 0 0 0 0 -4.7325 -3.3651 -0.7005 C 0 0 0 0 0 0 -5.6031 -4.3175 -0.1356 C 0 0 0 0 0 0 -6.6075 -3.9089 0.7609 C 0 0 0 0 0 0 -6.7403 -2.5470 1.0880 C 0 0 0 0 0 0 -5.8690 -1.5969 0.5209 C 0 0 0 0 0 0 5.5529 -4.6293 0.4705 N 0 3 0 0 0 0 7.6295 -4.9017 0.8989 H 0 0 0 0 0 0 6.8367 -6.3125 0.1928 H 0 0 0 0 0 0 7.2279 -4.9318 -0.8204 H 0 0 0 0 0 0 5.6126 -4.7643 2.6044 H 0 0 0 0 0 0 3.9847 -4.8014 1.9222 H 0 0 0 0 0 0 5.0141 -6.2127 1.7955 H 0 0 0 0 0 0 6.1454 -2.8601 -0.5194 H 0 0 0 0 0 0 6.0962 -2.7161 1.2193 H 0 0 0 0 0 0 3.5689 -2.7266 1.1256 H 0 0 0 0 0 0 3.6304 -2.9800 -0.6057 H 0 0 0 0 0 0 4.7987 -0.7779 -0.8762 H 0 0 0 0 0 0 4.7598 -0.5414 0.8516 H 0 0 0 0 0 0 2.2592 -0.5320 0.8058 H 0 0 0 0 0 0 2.3032 -0.7544 -0.9530 H 0 0 0 0 0 0 0.4090 0.4215 -0.3396 H 0 0 0 0 0 0 1.3993 5.2778 -0.2466 H 0 0 0 0 0 0 3.5739 5.5164 -1.1357 H 0 0 0 0 0 0 3.5572 5.5284 0.6446 H 0 0 0 0 0 0 5.0323 5.1336 -0.2290 H 0 0 0 0 0 0 -3.1302 5.0140 -0.3125 H 0 0 0 0 0 0 -1.4563 0.0782 -0.3232 H 0 0 0 0 0 0 -4.0092 0.5489 0.6444 H 0 0 0 0 0 0 -3.9567 0.6987 -2.4590 H 0 0 0 0 0 0 -5.4608 0.5650 -1.4119 H 0 0 0 0 0 0 -3.1383 -1.4994 -1.5764 H 0 0 0 0 0 0 -3.9722 -3.6952 -1.3928 H 0 0 0 0 0 0 -5.5049 -5.3618 -0.3940 H 0 0 0 0 0 0 -7.2794 -4.6370 1.1924 H 0 0 0 0 0 0 -7.5149 -2.2287 1.7709 H 0 0 0 0 0 0 -5.9958 -0.5559 0.7802 H 0 0 0 0 0 0 4.9317 -4.9652 -0.2543 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 30 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 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 9 45 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 M CHG 1 30 1 M END > ZINC04617797 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 21_S_20_23_22_52 > 23_R_21_24_22_55 > -52.0121 > 9.22954e-05 > 1 $$$$ ZINC04617799 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.5746 -1.9199 -0.5760 C 0 0 0 0 0 0 -6.6916 -0.1576 0.8863 C 0 0 0 0 0 0 -5.1987 -1.9690 0.0695 C 0 0 0 0 0 0 -3.8689 -1.1895 0.0560 C 0 0 0 0 0 0 -2.6593 -2.1238 0.2111 C 0 0 0 0 0 0 -1.3174 -1.3839 0.2072 C 0 0 0 0 0 0 -0.3003 -2.3642 0.3267 O 0 0 0 0 0 0 1.0178 -1.9699 0.2426 C 0 0 0 0 0 0 1.4223 -0.6154 0.2054 C 0 0 0 0 0 0 2.7910 -0.2816 0.1104 C 0 0 0 0 0 0 3.7738 -1.2926 0.0525 C 0 0 0 0 0 0 3.3630 -2.6371 0.1002 C 0 0 0 0 0 0 1.9957 -2.9894 0.1964 C 0 0 0 0 0 0 1.5430 -4.2923 0.2418 O 0 0 0 0 0 0 2.5004 -5.3410 0.2229 C 0 0 0 0 0 0 5.0756 -0.9882 -0.0481 N 0 0 0 0 0 0 5.4024 0.2979 -0.0932 C 0 0 0 0 0 0 4.5652 1.3257 -0.0456 N 0 0 0 0 0 0 3.2620 1.0438 0.0605 C 0 0 0 0 0 0 2.4072 2.0800 0.1180 N 0 0 0 0 0 0 2.6645 3.4864 -0.1311 C 0 0 1 0 0 0 2.3840 4.0621 -1.4973 C 0 0 0 0 0 0 1.4636 4.3828 -0.3366 C 0 0 1 0 0 0 0.0756 3.8095 -0.2406 C 0 0 0 0 0 0 -0.7316 3.6581 -1.3883 C 0 0 0 0 0 0 -2.0214 3.1008 -1.2876 C 0 0 0 0 0 0 -2.5169 2.6917 -0.0345 C 0 0 0 0 0 0 -1.7205 2.8429 1.1166 C 0 0 0 0 0 0 -0.4323 3.4022 1.0118 C 0 0 0 0 0 0 -6.3845 -1.1141 -0.2073 N 0 3 0 0 0 0 -7.8873 -2.5650 0.2474 H 0 0 0 0 0 0 -8.4173 -1.2782 -0.8393 H 0 0 0 0 0 0 -7.3694 -2.5534 -1.4408 H 0 0 0 0 0 0 -7.5649 0.4488 0.6398 H 0 0 0 0 0 0 -6.9010 -0.6791 1.8221 H 0 0 0 0 0 0 -5.8674 0.5341 1.0622 H 0 0 0 0 0 0 -5.1405 -2.7481 -0.6937 H 0 0 0 0 0 0 -5.3261 -2.4874 1.0223 H 0 0 0 0 0 0 -3.8408 -0.4559 0.8623 H 0 0 0 0 0 0 -3.7669 -0.6335 -0.8776 H 0 0 0 0 0 0 -2.6517 -2.8595 -0.5949 H 0 0 0 0 0 0 -2.7422 -2.6912 1.1396 H 0 0 0 0 0 0 -1.2719 -0.6834 1.0428 H 0 0 0 0 0 0 -1.2008 -0.8234 -0.7223 H 0 0 0 0 0 0 0.6919 0.1740 0.2468 H 0 0 0 0 0 0 4.1415 -3.3797 0.0563 H 0 0 0 0 0 0 3.0814 -5.3335 -0.7003 H 0 0 0 0 0 0 3.1765 -5.2792 1.0768 H 0 0 0 0 0 0 1.9854 -6.2998 0.2798 H 0 0 0 0 0 0 6.4538 0.5306 -0.1765 H 0 0 0 0 0 0 1.4290 1.8605 0.2021 H 0 0 0 0 0 0 3.5240 3.8685 0.4181 H 0 0 0 0 0 0 3.0556 4.8466 -1.8409 H 0 0 0 0 0 0 2.0378 3.3767 -2.2682 H 0 0 0 0 0 0 1.5044 5.3916 0.0715 H 0 0 0 0 0 0 -0.3612 3.9749 -2.3533 H 0 0 0 0 0 0 -2.6293 3.0017 -2.1751 H 0 0 0 0 0 0 -3.5112 2.2815 0.0458 H 0 0 0 0 0 0 -2.0966 2.5460 2.0851 H 0 0 0 0 0 0 0.1741 3.5228 1.8994 H 0 0 0 0 0 0 -6.1598 -0.5640 -1.0264 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 30 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 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 9 45 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 M CHG 1 30 1 M END > ZINC04617799 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 21_S_20_23_22_52 > 23_S_21_24_22_55 > -58.9789 > 0.000112269 > 1 $$$$ ZINC03815395 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.9967 3.4926 -0.0136 C 0 0 0 0 0 0 2.1525 2.6808 -0.1608 O 0 0 0 0 0 0 2.0134 1.3127 -0.0707 C 0 0 0 0 0 0 0.7867 0.6717 0.2226 C 0 0 0 0 0 0 0.7085 -0.7363 0.2849 C 0 0 0 0 0 0 1.8647 -1.5194 0.0906 C 0 0 0 0 0 0 3.0827 -0.8781 -0.1971 C 0 0 0 0 0 0 3.1711 0.5313 -0.2843 C 0 0 0 0 0 0 4.3415 1.2060 -0.5668 O 0 0 0 0 0 0 5.5233 0.4516 -0.7863 C 0 0 0 0 0 0 1.8221 -2.8570 0.1815 N 0 0 0 0 0 0 0.6534 -3.4089 0.4763 C 0 0 0 0 0 0 -0.4916 -2.7749 0.6796 N 0 0 0 0 0 0 -0.4852 -1.4396 0.5569 C 0 0 0 0 0 0 -1.6719 -0.8208 0.7596 N 0 0 0 0 0 0 -2.4484 -1.1036 1.9745 C 0 0 0 0 0 0 -3.7094 -0.2197 1.9301 C 0 0 0 0 0 0 -3.6046 0.3550 0.5533 C 0 0 0 0 0 0 -2.4169 -0.0428 -0.0516 C 0 0 0 0 0 0 -2.1216 0.3620 -1.3690 C 0 0 0 0 0 0 -3.0437 1.1891 -2.0479 C 0 0 0 0 0 0 -4.2438 1.5959 -1.4188 C 0 0 0 0 0 0 -4.5376 1.1761 -0.1034 C 0 0 0 0 0 0 1.2734 4.5381 -0.1484 H 0 0 0 0 0 0 0.2409 3.2531 -0.7632 H 0 0 0 0 0 0 0.5639 3.3931 0.9826 H 0 0 0 0 0 0 -0.1063 1.2455 0.4077 H 0 0 0 0 0 0 3.9403 -1.5112 -0.3431 H 0 0 0 0 0 0 5.7934 -0.1308 0.0955 H 0 0 0 0 0 0 5.4169 -0.2150 -1.6431 H 0 0 0 0 0 0 6.3488 1.1310 -0.9980 H 0 0 0 0 0 0 0.6329 -4.4854 0.5620 H 0 0 0 0 0 0 -2.7289 -2.1582 1.9804 H 0 0 0 0 0 0 -1.8553 -0.9140 2.8698 H 0 0 0 0 0 0 -3.6748 0.5762 2.6743 H 0 0 0 0 0 0 -4.6253 -0.7976 2.0560 H 0 0 0 0 0 0 -1.2099 0.0503 -1.8570 H 0 0 0 0 0 0 -2.8311 1.5096 -3.0572 H 0 0 0 0 0 0 -4.9426 2.2261 -1.9503 H 0 0 0 0 0 0 -5.4552 1.4739 0.3824 H 0 0 0 0 0 0 1 2 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03815395 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > -79.1579 > 0.000124001 > 1 $$$$ ZINC00021592 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -5.0634 2.6108 -0.0275 C 0 0 0 0 0 0 -3.9677 2.9414 -0.8475 C 0 0 0 0 0 0 -2.8187 2.1263 -0.8539 C 0 0 0 0 0 0 -2.7588 0.9715 -0.0450 C 0 0 0 0 0 0 -3.8584 0.6494 0.7808 C 0 0 0 0 0 0 -5.0073 1.4640 0.7871 C 0 0 0 0 0 0 -1.6370 0.2249 -0.0542 N 0 0 0 0 0 0 -1.3547 -1.0927 -0.0009 C 0 0 0 0 0 0 -0.0315 -1.5783 0.0429 C 0 0 0 0 0 0 0.0728 -2.9880 0.0243 C 0 0 0 0 0 0 1.4302 -3.2347 0.0301 N 0 0 0 0 0 0 2.1894 -2.1096 0.0650 N 0 0 0 0 0 0 1.3312 -1.1178 0.1008 C 0 0 0 0 0 0 1.7326 0.2274 0.1872 N 0 0 0 0 0 0 2.9242 0.8470 0.0955 C 0 0 0 0 0 0 3.1770 1.9764 0.9020 C 0 0 0 0 0 0 4.4089 2.6538 0.8104 C 0 0 0 0 0 0 5.3940 2.2089 -0.0920 C 0 0 0 0 0 0 5.1443 1.0858 -0.9037 C 0 0 0 0 0 0 3.9127 0.4088 -0.8120 C 0 0 0 0 0 0 -0.9353 -3.8907 -0.0019 N 0 0 0 0 0 0 -2.1149 -3.2771 -0.0067 C 0 0 0 0 0 0 -2.3729 -1.9730 -0.0074 N 0 0 0 0 0 0 -5.9457 3.2348 -0.0236 H 0 0 0 0 0 0 -4.0083 3.8203 -1.4740 H 0 0 0 0 0 0 -1.9902 2.3959 -1.4924 H 0 0 0 0 0 0 -3.8285 -0.2268 1.4120 H 0 0 0 0 0 0 -5.8449 1.2055 1.4180 H 0 0 0 0 0 0 -0.8392 0.7393 -0.3896 H 0 0 0 0 0 0 1.8535 -4.1494 0.0112 H 0 0 0 0 0 0 1.0369 0.8088 0.6255 H 0 0 0 0 0 0 2.4354 2.3306 1.6027 H 0 0 0 0 0 0 4.5981 3.5146 1.4348 H 0 0 0 0 0 0 6.3395 2.7275 -0.1616 H 0 0 0 0 0 0 5.8962 0.7408 -1.5979 H 0 0 0 0 0 0 3.7326 -0.4496 -1.4427 H 0 0 0 0 0 0 -2.9796 -3.9242 -0.0188 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 1 0 0 0 7 29 1 0 0 0 8 23 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 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 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 M END > ZINC00021592 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -77.3512 > 8.73964e-05 > 1 $$$$ ZINC03815265 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -5.7094 2.5315 0.4290 C 0 0 0 0 0 0 -4.4717 3.0377 -0.0106 C 0 0 0 0 0 0 -3.3331 2.2084 -0.0215 C 0 0 0 0 0 0 -3.4221 0.8641 0.4000 C 0 0 0 0 0 0 -4.6658 0.3664 0.8492 C 0 0 0 0 0 0 -5.8045 1.1951 0.8604 C 0 0 0 0 0 0 -2.3048 0.1089 0.3909 N 0 0 0 0 0 0 -1.9893 -1.1630 0.0687 C 0 0 0 0 0 0 -0.6746 -1.5536 -0.2658 C 0 0 0 0 0 0 -0.5245 -2.9386 -0.5120 C 0 0 0 0 0 0 0.8209 -3.1027 -0.7681 N 0 0 0 0 0 0 1.5299 -1.9463 -0.7237 N 0 0 0 0 0 0 0.6480 -1.0136 -0.4537 C 0 0 0 0 0 0 1.0009 0.3461 -0.3714 N 0 0 0 0 0 0 2.1853 0.9878 -0.3350 C 0 0 0 0 0 0 2.3148 2.2318 -0.9879 C 0 0 0 0 0 0 3.5384 2.9292 -0.9517 C 0 0 0 0 0 0 4.6386 2.3887 -0.2581 C 0 0 0 0 0 0 4.5141 1.1509 0.4006 C 0 0 0 0 0 0 3.2905 0.4543 0.3644 C 0 0 0 0 0 0 5.8605 0.4917 1.2545 Cl 0 0 0 0 0 0 -1.4856 -3.8909 -0.4948 N 0 0 0 0 0 0 -2.6687 -3.3579 -0.2069 C 0 0 0 0 0 0 -2.9638 -2.0912 0.0669 N 0 0 0 0 0 0 -6.5836 3.1667 0.4379 H 0 0 0 0 0 0 -4.3954 4.0636 -0.3400 H 0 0 0 0 0 0 -2.3947 2.6181 -0.3641 H 0 0 0 0 0 0 -4.7583 -0.6530 1.1938 H 0 0 0 0 0 0 -6.7502 0.8019 1.2032 H 0 0 0 0 0 0 -1.4730 0.6614 0.5085 H 0 0 0 0 0 0 1.2691 -3.9825 -0.9723 H 0 0 0 0 0 0 0.2414 0.9593 -0.6144 H 0 0 0 0 0 0 1.4837 2.6600 -1.5293 H 0 0 0 0 0 0 3.6342 3.8785 -1.4578 H 0 0 0 0 0 0 5.5784 2.9208 -0.2292 H 0 0 0 0 0 0 3.2087 -0.4929 0.8768 H 0 0 0 0 0 0 -3.4998 -4.0472 -0.1821 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 24 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 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 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 M END > ZINC03815265 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -73.2302 > 7.33594e-05 > 1 $$$$ ZINC00839396 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.0128 -0.0086 1.0545 C 0 0 0 0 0 0 -3.7748 -0.6785 1.0014 C 0 0 0 0 0 0 -2.6175 -0.0113 0.5403 C 0 0 0 0 0 0 -2.7168 1.3420 0.1498 C 0 0 0 0 0 0 -3.9548 2.0126 0.2019 C 0 0 0 0 0 0 -5.1042 1.3376 0.6530 C 0 0 0 0 0 0 -4.0607 3.6637 -0.2862 Cl 0 0 0 0 0 0 -1.4128 -0.6186 0.4929 N 0 0 0 0 0 0 -0.9475 -1.8255 0.1076 C 0 0 0 0 0 0 0.4102 -2.0481 -0.2074 C 0 0 0 0 0 0 0.7192 -3.3905 -0.5294 C 0 0 0 0 0 0 2.0805 -3.3908 -0.7509 N 0 0 0 0 0 0 2.6559 -2.1693 -0.6141 N 0 0 0 0 0 0 1.6691 -1.3560 -0.3206 C 0 0 0 0 0 0 1.8649 0.0264 -0.1466 N 0 0 0 0 0 0 2.9638 0.7930 -0.0203 C 0 0 0 0 0 0 4.0956 0.3394 0.6908 C 0 0 0 0 0 0 5.2284 1.1644 0.8267 C 0 0 0 0 0 0 5.2319 2.4516 0.2556 C 0 0 0 0 0 0 4.1039 2.9109 -0.4484 C 0 0 0 0 0 0 2.9716 2.0853 -0.5848 C 0 0 0 0 0 0 6.3210 3.2611 0.3797 O 0 0 0 0 0 0 -0.1306 -4.4412 -0.5982 N 0 0 0 0 0 0 -1.3725 -4.0597 -0.3177 C 0 0 0 0 0 0 -1.8133 -2.8521 0.0211 N 0 0 0 0 0 0 -5.8911 -0.5301 1.4052 H 0 0 0 0 0 0 -3.7231 -1.7093 1.3215 H 0 0 0 0 0 0 -1.8500 1.8810 -0.2015 H 0 0 0 0 0 0 -6.0525 1.8536 0.6925 H 0 0 0 0 0 0 -0.6507 0.0218 0.6411 H 0 0 0 0 0 0 2.6282 -4.2017 -0.9942 H 0 0 0 0 0 0 1.0562 0.5698 -0.3953 H 0 0 0 0 0 0 4.1020 -0.6448 1.1355 H 0 0 0 0 0 0 6.0847 0.7966 1.3714 H 0 0 0 0 0 0 4.1078 3.8982 -0.8862 H 0 0 0 0 0 0 2.1186 2.4563 -1.1328 H 0 0 0 0 0 0 7.0363 2.8664 0.8537 H 0 0 0 0 0 0 -2.1221 -4.8361 -0.3596 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC00839396 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -83.4134 > 4.74301e-05 > 1 $$$$ ZINC03815082 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.3389 -0.9830 0.9271 C 0 0 0 0 0 0 -4.1969 -0.1754 0.7618 C 0 0 0 0 0 0 -3.0747 -0.6633 0.0579 C 0 0 0 0 0 0 -3.1062 -1.9734 -0.4672 C 0 0 0 0 0 0 -4.2480 -2.7827 -0.3015 C 0 0 0 0 0 0 -5.3671 -2.2868 0.3958 C 0 0 0 0 0 0 -4.2603 -4.0457 -0.8181 O 0 0 0 0 0 0 -1.9653 0.0867 -0.0966 N 0 0 0 0 0 0 -1.7496 1.4622 -0.2990 C 0 0 0 0 0 0 -0.4778 2.1350 -0.2166 C 0 0 0 0 0 0 -0.7695 3.4766 -0.5571 C 0 0 0 0 0 0 -2.1337 3.4958 -0.7593 N 0 0 0 0 0 0 -2.7269 2.2866 -0.5930 N 0 0 0 0 0 0 0.0961 4.5120 -0.6559 N 0 0 0 0 0 0 1.3354 4.1148 -0.3862 C 0 0 0 0 0 0 1.7615 2.9060 -0.0331 N 0 0 0 0 0 0 0.8806 1.8951 0.0823 C 0 0 0 0 0 0 1.3324 0.6872 0.4805 N 0 0 0 0 0 0 2.5291 0.0642 0.5252 C 0 0 0 0 0 0 3.6984 0.7212 0.9705 C 0 0 0 0 0 0 4.9279 0.0359 1.0220 C 0 0 0 0 0 0 4.9988 -1.3157 0.6347 C 0 0 0 0 0 0 3.8375 -1.9806 0.1994 C 0 0 0 0 0 0 2.6078 -1.2945 0.1488 C 0 0 0 0 0 0 3.9190 -3.6382 -0.2710 Cl 0 0 0 0 0 0 -6.1935 -0.5988 1.4638 H 0 0 0 0 0 0 -4.1887 0.8215 1.1784 H 0 0 0 0 0 0 -2.2603 -2.3712 -1.0079 H 0 0 0 0 0 0 -6.2497 -2.8944 0.5309 H 0 0 0 0 0 0 -5.0709 -4.5091 -0.6750 H 0 0 0 0 0 0 -1.1711 -0.4769 -0.3481 H 0 0 0 0 0 0 -2.6716 4.3112 -1.0088 H 0 0 0 0 0 0 2.0968 4.8779 -0.4516 H 0 0 0 0 0 0 0.5624 0.0592 0.6403 H 0 0 0 0 0 0 3.6621 1.7560 1.2794 H 0 0 0 0 0 0 5.8155 0.5497 1.3605 H 0 0 0 0 0 0 5.9406 -1.8436 0.6729 H 0 0 0 0 0 0 1.7314 -1.8259 -0.1903 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 12 32 1 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 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC03815082 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -68.9007 > 0.000100196 > 1 $$$$ ZINC03815194 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.7157 0.7490 -1.1824 C 0 0 0 0 0 0 -5.5019 1.1671 -0.3783 C 0 0 0 0 0 0 -5.5610 2.2990 0.4595 C 0 0 0 0 0 0 -4.4307 2.6795 1.2073 C 0 0 0 0 0 0 -3.2412 1.9305 1.1224 C 0 0 0 0 0 0 -3.1747 0.7908 0.2937 C 0 0 0 0 0 0 -4.3098 0.4180 -0.4599 C 0 0 0 0 0 0 -2.0158 0.1075 0.2140 N 0 0 0 0 0 0 -1.6678 -1.1918 0.1182 C 0 0 0 0 0 0 -0.3292 -1.6028 -0.0501 C 0 0 0 0 0 0 -0.1473 -3.0048 -0.0606 C 0 0 0 0 0 0 1.2155 -3.1759 -0.1917 N 0 0 0 0 0 0 1.9061 -2.0103 -0.2804 N 0 0 0 0 0 0 0.9956 -1.0676 -0.2239 C 0 0 0 0 0 0 1.3170 0.2979 -0.3286 N 0 0 0 0 0 0 2.4826 0.9734 -0.3529 C 0 0 0 0 0 0 2.5979 2.1160 -1.1724 C 0 0 0 0 0 0 3.8007 2.8488 -1.2049 C 0 0 0 0 0 0 4.8940 2.4461 -0.4138 C 0 0 0 0 0 0 4.7834 1.3108 0.4111 C 0 0 0 0 0 0 3.5805 0.5787 0.4434 C 0 0 0 0 0 0 6.1209 0.8212 1.3846 Cl 0 0 0 0 0 0 -1.0984 -3.9621 0.0426 N 0 0 0 0 0 0 -2.3046 -3.4151 0.1607 C 0 0 0 0 0 0 -2.6317 -2.1273 0.2019 N 0 0 0 0 0 0 -7.2897 0.0022 -0.6335 H 0 0 0 0 0 0 -7.3647 1.6012 -1.3859 H 0 0 0 0 0 0 -6.4169 0.3178 -2.1383 H 0 0 0 0 0 0 -6.4711 2.8773 0.5334 H 0 0 0 0 0 0 -4.4766 3.5465 1.8496 H 0 0 0 0 0 0 -2.3870 2.2381 1.7075 H 0 0 0 0 0 0 -4.2690 -0.4503 -1.1016 H 0 0 0 0 0 0 -1.2268 0.6620 0.5017 H 0 0 0 0 0 0 1.6878 -4.0662 -0.2221 H 0 0 0 0 0 0 0.5481 0.8451 -0.6820 H 0 0 0 0 0 0 1.7712 2.4375 -1.7895 H 0 0 0 0 0 0 3.8853 3.7195 -1.8384 H 0 0 0 0 0 0 5.8178 3.0057 -0.4371 H 0 0 0 0 0 0 3.5093 -0.2882 1.0836 H 0 0 0 0 0 0 -3.1283 -4.1091 0.2405 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815194 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -73.8207 > 0.000169532 > 1 $$$$ ZINC00839389 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -4.9403 -0.6767 -1.3742 C 0 0 0 0 0 0 -3.7886 0.1205 -1.2258 C 0 0 0 0 0 0 -2.8042 -0.2150 -0.2696 C 0 0 0 0 0 0 -2.9821 -1.3675 0.5260 C 0 0 0 0 0 0 -4.1341 -2.1653 0.3781 C 0 0 0 0 0 0 -5.1141 -1.8204 -0.5715 C 0 0 0 0 0 0 -4.3423 -3.5685 1.3597 Cl 0 0 0 0 0 0 -1.6833 0.5218 -0.1238 N 0 0 0 0 0 0 -1.3943 1.8393 -0.1241 C 0 0 0 0 0 0 -0.0744 2.3233 -0.0139 C 0 0 0 0 0 0 0.0262 3.7327 0.0386 C 0 0 0 0 0 0 1.3757 3.9783 0.1862 N 0 0 0 0 0 0 2.1352 2.8532 0.2173 N 0 0 0 0 0 0 1.2870 1.8631 0.0714 C 0 0 0 0 0 0 1.6996 0.5197 0.0089 N 0 0 0 0 0 0 2.8804 -0.0942 0.2217 C 0 0 0 0 0 0 3.7472 0.3262 1.2541 C 0 0 0 0 0 0 4.9700 -0.3381 1.4721 C 0 0 0 0 0 0 5.3325 -1.4313 0.6619 C 0 0 0 0 0 0 4.4699 -1.8592 -0.3648 C 0 0 0 0 0 0 3.2465 -1.1946 -0.5824 C 0 0 0 0 0 0 4.9101 -3.2005 -1.3563 Cl 0 0 0 0 0 0 -0.9795 4.6355 -0.0320 N 0 0 0 0 0 0 -2.1523 4.0240 -0.1669 C 0 0 0 0 0 0 -2.4077 2.7198 -0.2154 N 0 0 0 0 0 0 -5.6897 -0.4084 -2.1040 H 0 0 0 0 0 0 -3.6681 0.9954 -1.8488 H 0 0 0 0 0 0 -2.2450 -1.6502 1.2628 H 0 0 0 0 0 0 -5.9967 -2.4334 -0.6825 H 0 0 0 0 0 0 -0.9290 0.0011 0.2940 H 0 0 0 0 0 0 1.7932 4.8927 0.2660 H 0 0 0 0 0 0 1.0588 -0.0526 -0.5176 H 0 0 0 0 0 0 3.4798 1.1623 1.8845 H 0 0 0 0 0 0 5.6287 -0.0071 2.2614 H 0 0 0 0 0 0 6.2699 -1.9424 0.8264 H 0 0 0 0 0 0 2.6016 -1.5374 -1.3775 H 0 0 0 0 0 0 -3.0133 4.6719 -0.2395 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 M END > ZINC00839389 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -70.8549 > 0.000133261 > 1 $$$$ ZINC03815150 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -4.9625 0.0353 1.0592 C 0 0 0 0 0 0 -3.7359 -0.6548 1.0012 C 0 0 0 0 0 0 -2.5666 -0.0026 0.5487 C 0 0 0 0 0 0 -2.6425 1.3561 0.1719 C 0 0 0 0 0 0 -3.8692 2.0470 0.2289 C 0 0 0 0 0 0 -5.0305 1.3869 0.6713 C 0 0 0 0 0 0 -3.9463 3.7045 -0.2427 Cl 0 0 0 0 0 0 -1.3721 -0.6292 0.4964 N 0 0 0 0 0 0 -0.9259 -1.8405 0.1026 C 0 0 0 0 0 0 0.4262 -2.0787 -0.2241 C 0 0 0 0 0 0 0.7165 -3.4235 -0.5529 C 0 0 0 0 0 0 2.0760 -3.4395 -0.7848 N 0 0 0 0 0 0 2.6669 -2.2253 -0.6487 N 0 0 0 0 0 0 1.6923 -1.4014 -0.3447 C 0 0 0 0 0 0 1.9054 -0.0220 -0.1675 N 0 0 0 0 0 0 3.0142 0.7295 -0.0363 C 0 0 0 0 0 0 4.1368 0.2603 0.6781 C 0 0 0 0 0 0 5.2787 1.0710 0.8199 C 0 0 0 0 0 0 5.3032 2.3584 0.2507 C 0 0 0 0 0 0 4.1829 2.8340 -0.4574 C 0 0 0 0 0 0 3.0412 2.0223 -0.5984 C 0 0 0 0 0 0 6.3888 3.1301 0.3843 N 0 0 0 0 0 0 -0.1470 -4.4634 -0.6191 N 0 0 0 0 0 0 -1.3818 -4.0674 -0.3278 C 0 0 0 0 0 0 -1.8052 -2.8556 0.0184 N 0 0 0 0 0 0 -5.8500 -0.4749 1.4034 H 0 0 0 0 0 0 -3.7021 -1.6894 1.3111 H 0 0 0 0 0 0 -1.7661 1.8840 -0.1722 H 0 0 0 0 0 0 -5.9701 1.9183 0.7147 H 0 0 0 0 0 0 -0.5991 -0.0026 0.6478 H 0 0 0 0 0 0 2.6126 -4.2559 -1.0338 H 0 0 0 0 0 0 1.1029 0.5324 -0.4116 H 0 0 0 0 0 0 4.1299 -0.7239 1.1223 H 0 0 0 0 0 0 6.1277 0.6927 1.3693 H 0 0 0 0 0 0 4.1872 3.8203 -0.8967 H 0 0 0 0 0 0 2.1943 2.4045 -1.1480 H 0 0 0 0 0 0 6.4745 4.0018 -0.1178 H 0 0 0 0 0 0 7.2408 2.7627 0.7826 H 0 0 0 0 0 0 -2.1414 -4.8342 -0.3670 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC03815150 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -84.9385 > 7.8277e-05 > 1 $$$$ ZINC03815169 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.8435 -3.8627 -0.3924 C 0 0 0 0 0 0 -4.5962 -3.2097 -0.5777 O 0 0 0 0 0 0 -4.4478 -1.9355 -0.0734 C 0 0 0 0 0 0 -5.4564 -1.2358 0.6344 C 0 0 0 0 0 0 -5.2122 0.0646 1.1161 C 0 0 0 0 0 0 -3.9657 0.6794 0.8976 C 0 0 0 0 0 0 -2.9544 -0.0016 0.1892 C 0 0 0 0 0 0 -3.2036 -1.3066 -0.2855 C 0 0 0 0 0 0 -1.7462 0.5586 -0.0172 N 0 0 0 0 0 0 -1.3243 1.8751 -0.2783 C 0 0 0 0 0 0 0.0382 2.3433 -0.2443 C 0 0 0 0 0 0 -0.0488 3.7003 -0.6342 C 0 0 0 0 0 0 -1.3976 3.9251 -0.8141 N 0 0 0 0 0 0 -2.1678 2.8306 -0.5891 N 0 0 0 0 0 0 0.9653 4.5827 -0.7896 N 0 0 0 0 0 0 2.1334 4.0066 -0.5249 C 0 0 0 0 0 0 2.3738 2.7601 -0.1301 N 0 0 0 0 0 0 1.3489 1.9051 0.0417 C 0 0 0 0 0 0 1.6151 0.6573 0.4818 N 0 0 0 0 0 0 2.6983 -0.1471 0.5261 C 0 0 0 0 0 0 3.9707 0.3315 0.9124 C 0 0 0 0 0 0 5.0764 -0.5396 0.9652 C 0 0 0 0 0 0 4.9189 -1.8999 0.6385 C 0 0 0 0 0 0 3.6534 -2.3870 0.2624 C 0 0 0 0 0 0 2.5478 -1.5151 0.2104 C 0 0 0 0 0 0 3.4548 -4.0542 -0.1337 Cl 0 0 0 0 0 0 -6.0685 -3.9994 0.6662 H 0 0 0 0 0 0 -6.6564 -3.3119 -0.8675 H 0 0 0 0 0 0 -5.8036 -4.8508 -0.8506 H 0 0 0 0 0 0 -6.4248 -1.6734 0.8221 H 0 0 0 0 0 0 -5.9828 0.5943 1.6561 H 0 0 0 0 0 0 -3.7920 1.6763 1.2763 H 0 0 0 0 0 0 -2.4423 -1.8460 -0.8288 H 0 0 0 0 0 0 -1.0556 -0.1310 -0.2600 H 0 0 0 0 0 0 -1.8077 4.8047 -1.0870 H 0 0 0 0 0 0 3.0028 4.6380 -0.6343 H 0 0 0 0 0 0 0.7598 0.1675 0.6855 H 0 0 0 0 0 0 4.1095 1.3705 1.1747 H 0 0 0 0 0 0 6.0446 -0.1614 1.2583 H 0 0 0 0 0 0 5.7652 -2.5701 0.6779 H 0 0 0 0 0 0 1.5877 -1.9125 -0.0825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 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 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03815169 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -67.0893 > 5.89088e-05 > 1 $$$$ ZINC00839395 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.4351 2.1133 0.7615 C 0 0 0 0 0 0 6.2908 2.6435 0.1089 O 0 0 0 0 0 0 5.1556 1.8653 0.0552 C 0 0 0 0 0 0 4.0406 2.4099 -0.6110 C 0 0 0 0 0 0 2.8370 1.6872 -0.7161 C 0 0 0 0 0 0 2.7331 0.3989 -0.1557 C 0 0 0 0 0 0 3.8423 -0.1516 0.5188 C 0 0 0 0 0 0 5.0458 0.5721 0.6229 C 0 0 0 0 0 0 1.5688 -0.2696 -0.2504 N 0 0 0 0 0 0 1.2494 -1.6293 -0.4198 C 0 0 0 0 0 0 -0.0602 -2.2109 -0.2668 C 0 0 0 0 0 0 0.1213 -3.5735 -0.6003 C 0 0 0 0 0 0 1.4697 -3.6902 -0.8658 N 0 0 0 0 0 0 2.1523 -2.5234 -0.7463 N 0 0 0 0 0 0 -0.8180 -4.5466 -0.6429 N 0 0 0 0 0 0 -2.0125 -4.0604 -0.3217 C 0 0 0 0 0 0 -2.3363 -2.8207 0.0328 N 0 0 0 0 0 0 -1.3825 -1.8731 0.0926 C 0 0 0 0 0 0 -1.7286 -0.6322 0.4947 N 0 0 0 0 0 0 -2.8729 0.0793 0.5761 C 0 0 0 0 0 0 -4.0725 -0.4851 1.0657 C 0 0 0 0 0 0 -5.2443 0.2917 1.1537 C 0 0 0 0 0 0 -5.2262 1.6429 0.7590 C 0 0 0 0 0 0 -4.0336 2.2157 0.2797 C 0 0 0 0 0 0 -2.8618 1.4382 0.1926 C 0 0 0 0 0 0 -4.0051 3.8724 -0.2002 Cl 0 0 0 0 0 0 7.7824 1.1994 0.2776 H 0 0 0 0 0 0 8.2459 2.8400 0.7129 H 0 0 0 0 0 0 7.2358 1.9122 1.8149 H 0 0 0 0 0 0 4.1128 3.3949 -1.0478 H 0 0 0 0 0 0 2.0036 2.1337 -1.2376 H 0 0 0 0 0 0 3.7779 -1.1348 0.9612 H 0 0 0 0 0 0 5.8688 0.1100 1.1447 H 0 0 0 0 0 0 0.8044 0.3445 -0.4733 H 0 0 0 0 0 0 1.9375 -4.5442 -1.1275 H 0 0 0 0 0 0 -2.8274 -4.7690 -0.3403 H 0 0 0 0 0 0 -0.9080 -0.0630 0.6203 H 0 0 0 0 0 0 -4.1041 -1.5181 1.3811 H 0 0 0 0 0 0 -6.1559 -0.1518 1.5260 H 0 0 0 0 0 0 -6.1236 2.2407 0.8254 H 0 0 0 0 0 0 -1.9600 1.9001 -0.1797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 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 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC00839395 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -76.2783 > 9.77073e-05 > 1 $$$$ ZINC03815219 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.5163 3.3135 -0.0367 C 0 0 0 0 0 0 6.3018 1.8948 0.2393 N 0 0 0 0 0 0 7.5057 1.1730 0.6453 C 0 0 0 0 0 0 5.0878 1.2954 0.1250 C 0 0 0 0 0 0 4.0246 1.9311 -0.5593 C 0 0 0 0 0 0 2.7661 1.3116 -0.6789 C 0 0 0 0 0 0 2.5442 0.0391 -0.1189 C 0 0 0 0 0 0 3.5928 -0.6015 0.5702 C 0 0 0 0 0 0 4.8507 0.0190 0.6878 C 0 0 0 0 0 0 1.3284 -0.5274 -0.2281 N 0 0 0 0 0 0 0.8969 -1.8555 -0.4003 C 0 0 0 0 0 0 -0.4583 -2.3241 -0.2586 C 0 0 0 0 0 0 -0.3899 -3.6974 -0.5909 C 0 0 0 0 0 0 0.9461 -3.9279 -0.8446 N 0 0 0 0 0 0 1.7238 -2.8227 -0.7192 N 0 0 0 0 0 0 -1.4080 -4.5873 -0.6421 N 0 0 0 0 0 0 -2.5598 -4.0014 -0.3313 C 0 0 0 0 0 0 -2.7804 -2.7385 0.0206 N 0 0 0 0 0 0 -1.7502 -1.8754 0.0896 C 0 0 0 0 0 0 -1.9927 -0.6094 0.4894 N 0 0 0 0 0 0 -3.0713 0.1994 0.5562 C 0 0 0 0 0 0 -4.3236 -0.2586 1.0244 C 0 0 0 0 0 0 -5.4238 0.6179 1.0973 C 0 0 0 0 0 0 -5.2807 1.9635 0.7088 C 0 0 0 0 0 0 -4.0348 2.4306 0.2508 C 0 0 0 0 0 0 -2.9347 1.5532 0.1788 C 0 0 0 0 0 0 -3.8529 4.0797 -0.2215 Cl 0 0 0 0 0 0 5.7155 3.9175 0.3921 H 0 0 0 0 0 0 7.4517 3.6770 0.3905 H 0 0 0 0 0 0 6.5457 3.4925 -1.1122 H 0 0 0 0 0 0 7.5648 0.2055 0.1447 H 0 0 0 0 0 0 8.4157 1.7179 0.3915 H 0 0 0 0 0 0 7.5039 1.0040 1.7228 H 0 0 0 0 0 0 4.1584 2.8995 -1.0148 H 0 0 0 0 0 0 1.9815 1.8247 -1.2140 H 0 0 0 0 0 0 3.4407 -1.5735 1.0154 H 0 0 0 0 0 0 5.6234 -0.5038 1.2289 H 0 0 0 0 0 0 0.6208 0.1487 -0.4591 H 0 0 0 0 0 0 1.3426 -4.8185 -1.1017 H 0 0 0 0 0 0 -3.4316 -4.6383 -0.3575 H 0 0 0 0 0 0 -1.1271 -0.1146 0.6274 H 0 0 0 0 0 0 -4.4511 -1.2857 1.3350 H 0 0 0 0 0 0 -6.3768 0.2553 1.4534 H 0 0 0 0 0 0 -6.1230 2.6378 0.7636 H 0 0 0 0 0 0 -1.9899 1.9350 -0.1772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03815219 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -79.2389 > 7.99158e-05 > 1 $$$$ ZINC04617814 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.4636 -3.4588 0.6804 C 0 0 0 0 0 0 -3.3496 -2.3500 0.6997 O 0 0 0 0 0 0 -2.8845 -1.1194 0.2891 C 0 0 0 0 0 0 -1.5682 -0.8984 -0.1830 C 0 0 0 0 0 0 -1.1606 0.3925 -0.5867 C 0 0 0 0 0 0 -2.0653 1.4758 -0.5249 C 0 0 0 0 0 0 -3.3707 1.2479 -0.0560 C 0 0 0 0 0 0 -3.7928 -0.0387 0.3526 C 0 0 0 0 0 0 -5.0623 -0.3119 0.8198 O 0 0 0 0 0 0 -6.0001 0.7505 0.8976 C 0 0 0 0 0 0 -1.7002 2.7097 -0.9035 N 0 0 0 0 0 0 -0.4588 2.8692 -1.3406 C 0 0 0 0 0 0 0.4696 1.9281 -1.4390 N 0 0 0 0 0 0 0.1327 0.6874 -1.0629 C 0 0 0 0 0 0 1.0793 -0.2676 -1.1682 N 0 0 0 0 0 0 2.5158 -0.0681 -1.2939 C 0 0 2 0 0 0 3.2278 -1.2809 -1.9459 C 0 0 0 0 0 0 4.5701 -1.4753 -1.2023 C 0 0 0 0 0 0 4.3813 -0.6969 0.0703 C 0 0 0 0 0 0 3.2348 0.0872 0.0217 C 0 0 0 0 0 0 2.8636 0.9003 1.1076 C 0 0 0 0 0 0 3.6843 0.8995 2.2571 C 0 0 0 0 0 0 4.8501 0.0983 2.3058 C 0 0 0 0 0 0 5.2107 -0.7108 1.2056 C 0 0 0 0 0 0 -2.1207 -3.6781 -0.3316 H 0 0 0 0 0 0 -1.6026 -3.2937 1.3294 H 0 0 0 0 0 0 -2.9871 -4.3414 1.0479 H 0 0 0 0 0 0 -0.8672 -1.7128 -0.2398 H 0 0 0 0 0 0 -4.0289 2.0986 -0.0242 H 0 0 0 0 0 0 -6.9449 0.3678 1.2834 H 0 0 0 0 0 0 -5.6596 1.5334 1.5765 H 0 0 0 0 0 0 -6.1958 1.1817 -0.0850 H 0 0 0 0 0 0 -0.1742 3.8657 -1.6450 H 0 0 0 0 0 0 0.8296 -1.1563 -0.7741 H 0 0 0 0 0 0 2.7224 0.8255 -1.8856 H 0 0 0 0 0 0 2.6341 -2.1801 -1.7781 H 0 0 0 0 0 0 3.3448 -1.1767 -3.0249 H 0 0 0 0 0 0 5.3989 -1.0438 -1.7644 H 0 0 0 0 0 0 4.7878 -2.5253 -1.0052 H 0 0 0 0 0 0 1.9764 1.5144 1.0577 H 0 0 0 0 0 0 3.4213 1.5176 3.1031 H 0 0 0 0 0 0 5.4704 0.1079 3.1902 H 0 0 0 0 0 0 6.1006 -1.3225 1.2372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04617814 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > 16_R_15_20_17_35 > -88.1395 > 7.56286e-05 > 1 $$$$ ZINC03815409 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.3372 3.4365 -0.5973 C 0 0 0 0 0 0 3.2253 2.3324 -0.6789 O 0 0 0 0 0 0 2.7790 1.0892 -0.2857 C 0 0 0 0 0 0 1.4846 0.8520 0.2364 C 0 0 0 0 0 0 1.0953 -0.4511 0.6183 C 0 0 0 0 0 0 1.9964 -1.5307 0.4842 C 0 0 0 0 0 0 3.2803 -1.2866 -0.0337 C 0 0 0 0 0 0 3.6840 0.0123 -0.4211 C 0 0 0 0 0 0 4.9321 0.3015 -0.9343 O 0 0 0 0 0 0 5.8651 -0.7570 -1.0867 C 0 0 0 0 0 0 1.6487 -2.7759 0.8417 N 0 0 0 0 0 0 0.4277 -2.9501 1.3277 C 0 0 0 0 0 0 -0.4964 -2.0143 1.4947 N 0 0 0 0 0 0 -0.1762 -0.7622 1.1405 C 0 0 0 0 0 0 -1.1157 0.1885 1.3206 N 0 0 0 0 0 0 -2.5503 -0.0226 1.4316 C 0 0 1 0 0 0 -3.2559 1.1911 2.0888 C 0 0 0 0 0 0 -4.0326 1.9435 0.9823 C 0 0 0 0 0 0 -4.0283 0.9804 -0.1714 C 0 0 0 0 0 0 -3.2094 -0.1139 0.0802 C 0 0 0 0 0 0 -3.0495 -1.1371 -0.8704 C 0 0 0 0 0 0 -3.7479 -1.0310 -2.0935 C 0 0 0 0 0 0 -4.5838 0.0825 -2.3476 C 0 0 0 0 0 0 -4.7312 1.1038 -1.3829 C 0 0 0 0 0 0 1.4514 3.2834 -1.2153 H 0 0 0 0 0 0 2.0343 3.6297 0.4325 H 0 0 0 0 0 0 2.8426 4.3300 -0.9638 H 0 0 0 0 0 0 0.7862 1.6630 0.3477 H 0 0 0 0 0 0 3.9366 -2.1350 -0.1196 H 0 0 0 0 0 0 6.7919 -0.3616 -1.5019 H 0 0 0 0 0 0 6.1039 -1.2184 -0.1276 H 0 0 0 0 0 0 5.4944 -1.5187 -1.7738 H 0 0 0 0 0 0 0.1574 -3.9556 1.6147 H 0 0 0 0 0 0 -0.8783 1.0848 0.9366 H 0 0 0 0 0 0 -2.7559 -0.9292 2.0036 H 0 0 0 0 0 0 -3.9903 0.7961 2.7921 H 0 0 0 0 0 0 -2.5939 1.8344 2.6692 H 0 0 0 0 0 0 -3.5170 2.8580 0.6886 H 0 0 0 0 0 0 -5.0482 2.1959 1.2888 H 0 0 0 0 0 0 -2.4076 -1.9814 -0.6641 H 0 0 0 0 0 0 -3.6425 -1.8057 -2.8389 H 0 0 0 0 0 0 -5.1130 0.1518 -3.2868 H 0 0 0 0 0 0 -5.3673 1.9560 -1.5730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03815409 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > 16_S_15_20_17_35 > -87.8234 > 7.85917e-05 > 1 $$$$ ZINC03815213 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.5138 -2.4378 -1.2588 C 0 0 0 0 0 0 2.1535 -1.0767 -1.2208 C 0 0 0 0 0 0 2.7384 -0.2124 -0.2704 C 0 0 0 0 0 0 3.6979 -0.7172 0.6318 C 0 0 0 0 0 0 4.0593 -2.0784 0.5938 C 0 0 0 0 0 0 3.4643 -2.9381 -0.3486 C 0 0 0 0 0 0 4.9826 -2.5750 1.4650 O 0 0 0 0 0 0 2.3478 1.1945 -0.2177 C 0 0 0 0 0 0 1.0069 1.7072 -0.1686 C 0 0 0 0 0 0 1.1619 3.1094 -0.1835 C 0 0 0 0 0 0 2.5282 3.3070 -0.2081 N 0 0 0 0 0 0 3.2469 2.1527 -0.2209 N 0 0 0 0 0 0 0.1850 4.0430 -0.1705 N 0 0 0 0 0 0 -1.0136 3.4672 -0.1410 C 0 0 0 0 0 0 -1.3124 2.1711 -0.1084 N 0 0 0 0 0 0 -0.3257 1.2581 -0.1065 C 0 0 0 0 0 0 -0.6454 -0.0505 -0.0456 N 0 0 0 0 0 0 -1.7669 -0.7907 -0.1707 C 0 0 0 0 0 0 -1.6716 -2.0565 -0.7882 C 0 0 0 0 0 0 -2.8121 -2.8717 -0.9263 C 0 0 0 0 0 0 -4.0576 -2.4300 -0.4408 C 0 0 0 0 0 0 -4.1606 -1.1743 0.1863 C 0 0 0 0 0 0 -3.0195 -0.3601 0.3243 C 0 0 0 0 0 0 -5.6851 -0.6377 0.7901 Cl 0 0 0 0 0 0 2.0696 -3.0980 -1.9896 H 0 0 0 0 0 0 1.4355 -0.6912 -1.9315 H 0 0 0 0 0 0 4.1459 -0.0463 1.3504 H 0 0 0 0 0 0 3.7449 -3.9814 -0.3772 H 0 0 0 0 0 0 5.3603 -1.9230 2.0351 H 0 0 0 0 0 0 2.9814 4.2087 -0.2179 H 0 0 0 0 0 0 -1.8574 4.1413 -0.1354 H 0 0 0 0 0 0 0.1875 -0.6190 -0.0645 H 0 0 0 0 0 0 -0.7252 -2.4147 -1.1671 H 0 0 0 0 0 0 -2.7315 -3.8369 -1.4042 H 0 0 0 0 0 0 -4.9344 -3.0526 -0.5446 H 0 0 0 0 0 0 -3.1191 0.5955 0.8167 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 36 1 0 0 0 M END > ZINC03815213 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > -89.3949 > 6.12389e-05 > 1 $$$$ ZINC03815151 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.5315 -2.4353 -1.1743 C 0 0 0 0 0 0 2.1772 -1.0724 -1.1617 C 0 0 0 0 0 0 2.7346 -0.2027 -0.2004 C 0 0 0 0 0 0 3.6585 -0.7043 0.7394 C 0 0 0 0 0 0 4.0145 -2.0673 0.7279 C 0 0 0 0 0 0 3.4474 -2.9333 -0.2277 C 0 0 0 0 0 0 4.8879 -2.5409 1.6259 N 0 0 0 0 0 0 2.3486 1.2058 -0.1734 C 0 0 0 0 0 0 1.0081 1.7205 -0.1501 C 0 0 0 0 0 0 1.1646 3.1219 -0.1842 C 0 0 0 0 0 0 2.5312 3.3180 -0.1955 N 0 0 0 0 0 0 3.2488 2.1628 -0.1830 N 0 0 0 0 0 0 0.1877 4.0559 -0.1987 N 0 0 0 0 0 0 -1.0113 3.4805 -0.1766 C 0 0 0 0 0 0 -1.3115 2.1852 -0.1295 N 0 0 0 0 0 0 -0.3248 1.2724 -0.0993 C 0 0 0 0 0 0 -0.6443 -0.0355 -0.0245 N 0 0 0 0 0 0 -1.7604 -0.7809 -0.1650 C 0 0 0 0 0 0 -1.6452 -2.0586 -0.7542 C 0 0 0 0 0 0 -2.7795 -2.8795 -0.9076 C 0 0 0 0 0 0 -4.0391 -2.4316 -0.4660 C 0 0 0 0 0 0 -4.1622 -1.1639 0.1329 C 0 0 0 0 0 0 -3.0272 -0.3440 0.2862 C 0 0 0 0 0 0 -5.7043 -0.6198 0.6830 Cl 0 0 0 0 0 0 2.1071 -3.0993 -1.9130 H 0 0 0 0 0 0 1.4841 -0.6895 -1.8980 H 0 0 0 0 0 0 4.0833 -0.0295 1.4686 H 0 0 0 0 0 0 3.7116 -3.9808 -0.2463 H 0 0 0 0 0 0 5.2659 -3.4731 1.5381 H 0 0 0 0 0 0 5.4121 -1.9096 2.2149 H 0 0 0 0 0 0 2.9861 4.2186 -0.2123 H 0 0 0 0 0 0 -1.8547 4.1549 -0.1930 H 0 0 0 0 0 0 0.1910 -0.6012 -0.0123 H 0 0 0 0 0 0 -0.6876 -2.4213 -1.0989 H 0 0 0 0 0 0 -2.6835 -3.8538 -1.3636 H 0 0 0 0 0 0 -4.9113 -3.0585 -0.5816 H 0 0 0 0 0 0 -3.1426 0.6208 0.7567 H 0 0 0 0 0 0 1 6 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 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 M END > ZINC03815151 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > -89.5325 > 5.56197e-05 > 1 $$$$ ZINC03815230 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.3035 -1.7386 -1.6821 C 0 0 0 0 0 0 1.7201 -0.4677 -1.5235 C 0 0 0 0 0 0 2.2137 0.4232 -0.5482 C 0 0 0 0 0 0 3.3039 0.0364 0.2584 C 0 0 0 0 0 0 3.9018 -1.2365 0.1099 C 0 0 0 0 0 0 3.3873 -2.1208 -0.8675 C 0 0 0 0 0 0 5.0417 -1.6353 0.9606 N 0 3 0 0 0 0 5.5348 -2.7447 0.7832 O 0 0 0 0 0 0 5.4390 -0.8413 1.8071 O 0 5 0 0 0 0 1.5995 1.7379 -0.3735 C 0 0 0 0 0 0 0.1991 2.0149 -0.2127 C 0 0 0 0 0 0 0.1230 3.4216 -0.1305 C 0 0 0 0 0 0 1.4339 3.8458 -0.2190 N 0 0 0 0 0 0 2.3277 2.8309 -0.3602 N 0 0 0 0 0 0 -0.9894 4.1762 0.0079 N 0 0 0 0 0 0 -2.0740 3.4086 0.0630 C 0 0 0 0 0 0 -2.1556 2.0815 0.0132 N 0 0 0 0 0 0 -1.0362 1.3478 -0.1102 C 0 0 0 0 0 0 -1.1366 0.0032 -0.1341 N 0 0 0 0 0 0 -2.1355 -0.8979 -0.2406 C 0 0 0 0 0 0 -1.9060 -2.0738 -0.9870 C 0 0 0 0 0 0 -2.9145 -3.0496 -1.1101 C 0 0 0 0 0 0 -4.1598 -2.8600 -0.4810 C 0 0 0 0 0 0 -4.3942 -1.6958 0.2742 C 0 0 0 0 0 0 -3.3849 -0.7210 0.3970 C 0 0 0 0 0 0 -5.9168 -1.4684 1.0527 Cl 0 0 0 0 0 0 1.9277 -2.4181 -2.4342 H 0 0 0 0 0 0 0.9005 -0.1684 -2.1627 H 0 0 0 0 0 0 3.6823 0.7282 0.9980 H 0 0 0 0 0 0 3.8317 -3.0976 -0.9985 H 0 0 0 0 0 0 1.7334 4.8091 -0.1846 H 0 0 0 0 0 0 -3.0134 3.9310 0.1676 H 0 0 0 0 0 0 -0.2293 -0.4182 -0.2553 H 0 0 0 0 0 0 -0.9579 -2.2384 -1.4783 H 0 0 0 0 0 0 -2.7336 -3.9443 -1.6874 H 0 0 0 0 0 0 -4.9356 -3.6062 -0.5731 H 0 0 0 0 0 0 -3.5821 0.1612 0.9876 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 13 31 1 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 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03815230 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > -79.3134 > 5.84312e-05 > 1 $$$$ ZINC00018522 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.7925 3.5049 -0.4170 C 0 0 0 0 0 0 3.7234 2.4573 -0.1919 O 0 0 0 0 0 0 3.2563 1.1660 -0.0745 C 0 0 0 0 0 0 1.8834 0.8233 -0.1219 C 0 0 0 0 0 0 1.4772 -0.5239 0.0061 C 0 0 0 0 0 0 2.4404 -1.5439 0.1732 C 0 0 0 0 0 0 3.8014 -1.1948 0.2218 C 0 0 0 0 0 0 4.2224 0.1499 0.1019 C 0 0 0 0 0 0 5.5452 0.5414 0.1437 O 0 0 0 0 0 0 6.5419 -0.4536 0.3190 C 0 0 0 0 0 0 2.0808 -2.8310 0.2862 N 0 0 0 0 0 0 0.7847 -3.1050 0.2318 C 0 0 0 0 0 0 -0.2003 -2.2324 0.0788 N 0 0 0 0 0 0 0.1301 -0.9386 -0.0297 C 0 0 0 0 0 0 -0.8742 -0.0424 -0.1619 N 0 0 0 0 0 0 -2.2193 -0.0975 -0.2253 C 0 0 0 0 0 0 -2.8783 -1.1049 -0.9635 C 0 0 0 0 0 0 -4.2823 -1.1251 -1.0378 C 0 0 0 0 0 0 -5.0208 -0.1335 -0.3735 C 0 0 0 0 0 0 -4.3924 0.9026 0.3756 C 0 0 0 0 0 0 -2.9790 0.8980 0.4293 C 0 0 0 0 0 0 -5.4233 1.7435 0.9213 C 0 0 0 0 0 0 -6.6223 1.2221 0.5095 C 0 0 0 0 0 0 -6.3762 0.0998 -0.2653 N 0 0 0 0 0 0 2.2382 3.3546 -1.3445 H 0 0 0 0 0 0 2.0928 3.6024 0.4140 H 0 0 0 0 0 0 3.3305 4.4487 -0.5054 H 0 0 0 0 0 0 1.1380 1.5862 -0.2645 H 0 0 0 0 0 0 4.5025 -2.0005 0.3531 H 0 0 0 0 0 0 6.5336 -1.1742 -0.4999 H 0 0 0 0 0 0 7.5235 0.0198 0.3313 H 0 0 0 0 0 0 6.4175 -0.9794 1.2666 H 0 0 0 0 0 0 0.5029 -4.1437 0.3209 H 0 0 0 0 0 0 -0.5356 0.8927 -0.0297 H 0 0 0 0 0 0 -2.3084 -1.8683 -1.4743 H 0 0 0 0 0 0 -4.7790 -1.9005 -1.5988 H 0 0 0 0 0 0 -2.4933 1.6735 0.9995 H 0 0 0 0 0 0 -5.2693 2.6164 1.5387 H 0 0 0 0 0 0 -7.6300 1.5626 0.7088 H 0 0 0 0 0 0 -7.1033 -0.4623 -0.6828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 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 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00018522 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > -95.9352 > 0.000133212 > 1 $$$$ ZINC03815160 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.8727 -4.0623 0.4253 C 0 0 0 0 0 0 3.3113 -3.5104 -0.7427 C 0 0 0 0 0 0 3.2549 -2.1122 -0.9036 C 0 0 0 0 0 0 3.7622 -1.2627 0.1013 C 0 0 0 0 0 0 4.3202 -1.8173 1.2713 C 0 0 0 0 0 0 4.3765 -3.2158 1.4321 C 0 0 0 0 0 0 3.6800 0.2385 -0.0693 C 0 0 0 0 0 0 2.3114 0.7058 0.0209 N 0 0 0 0 0 0 1.8606 2.0240 -0.1295 C 0 0 0 0 0 0 0.4888 2.4609 -0.1092 C 0 0 0 0 0 0 0.5684 3.8646 -0.2618 C 0 0 0 0 0 0 1.9178 4.1250 -0.3886 N 0 0 0 0 0 0 2.6974 3.0154 -0.3194 N 0 0 0 0 0 0 -0.4525 4.7525 -0.2864 N 0 0 0 0 0 0 -1.6191 4.1315 -0.1428 C 0 0 0 0 0 0 -1.8556 2.8306 -0.0039 N 0 0 0 0 0 0 -0.8265 1.9631 0.0052 C 0 0 0 0 0 0 -1.0972 0.6451 0.1032 N 0 0 0 0 0 0 -2.2109 -0.1051 0.2350 C 0 0 0 0 0 0 -3.2763 0.2911 1.0742 C 0 0 0 0 0 0 -4.4183 -0.5222 1.2102 C 0 0 0 0 0 0 -4.5015 -1.7427 0.5131 C 0 0 0 0 0 0 -3.4406 -2.1485 -0.3179 C 0 0 0 0 0 0 -2.2985 -1.3344 -0.4535 C 0 0 0 0 0 0 -3.5374 -3.6458 -1.1692 Cl 0 0 0 0 0 0 3.9165 -5.1347 0.5490 H 0 0 0 0 0 0 2.9246 -4.1595 -1.5151 H 0 0 0 0 0 0 2.8232 -1.6886 -1.7992 H 0 0 0 0 0 0 4.7035 -1.1725 2.0491 H 0 0 0 0 0 0 4.8056 -3.6392 2.3288 H 0 0 0 0 0 0 4.0956 0.5160 -1.0393 H 0 0 0 0 0 0 4.2846 0.7392 0.6885 H 0 0 0 0 0 0 1.6845 0.0219 0.4139 H 0 0 0 0 0 0 2.3207 5.0392 -0.5246 H 0 0 0 0 0 0 -2.4921 4.7674 -0.1454 H 0 0 0 0 0 0 -0.3011 0.1048 -0.1914 H 0 0 0 0 0 0 -3.2254 1.2242 1.6172 H 0 0 0 0 0 0 -5.2294 -0.2074 1.8500 H 0 0 0 0 0 0 -5.3763 -2.3684 0.6152 H 0 0 0 0 0 0 -1.4977 -1.6655 -1.0978 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815160 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > -79.6011 > 0.000164291 > 1 $$$$ ZINC03815171 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.5191 -3.3919 -0.8294 C 0 0 0 0 0 0 -2.9750 -2.0842 -0.9292 O 0 0 0 0 0 0 -3.5010 -1.0993 -0.1230 C 0 0 0 0 0 0 -4.5859 -1.2849 0.7695 C 0 0 0 0 0 0 -5.0450 -0.2147 1.5637 C 0 0 0 0 0 0 -4.4238 1.0466 1.4846 C 0 0 0 0 0 0 -3.3438 1.2405 0.6021 C 0 0 0 0 0 0 -2.8993 0.1705 -0.2028 C 0 0 0 0 0 0 -2.6282 2.5736 0.5321 C 0 0 0 0 0 0 -1.2075 2.3912 0.7450 N 0 0 0 0 0 0 -0.1516 3.1696 0.2610 C 0 0 0 0 0 0 1.1592 2.6753 -0.0555 C 0 0 0 0 0 0 1.8696 3.8152 -0.4919 C 0 0 0 0 0 0 0.9408 4.8371 -0.4466 N 0 0 0 0 0 0 -0.2876 4.4431 -0.0160 N 0 0 0 0 0 0 3.1636 3.8777 -0.8838 N 0 0 0 0 0 0 3.7327 2.6767 -0.8199 C 0 0 0 0 0 0 3.1910 1.5168 -0.4575 N 0 0 0 0 0 0 1.8995 1.4764 -0.0809 C 0 0 0 0 0 0 1.3400 0.2877 0.2274 N 0 0 0 0 0 0 1.7180 -1.0073 0.2226 C 0 0 0 0 0 0 3.0253 -1.4058 0.5805 C 0 0 0 0 0 0 3.3784 -2.7694 0.5882 C 0 0 0 0 0 0 2.4245 -3.7470 0.2467 C 0 0 0 0 0 0 1.1169 -3.3592 -0.1009 C 0 0 0 0 0 0 0.7648 -1.9950 -0.1112 C 0 0 0 0 0 0 -0.0559 -4.5571 -0.5089 Cl 0 0 0 0 0 0 -3.4015 -3.7961 0.1770 H 0 0 0 0 0 0 -2.9898 -4.0546 -1.5140 H 0 0 0 0 0 0 -4.5741 -3.4076 -1.1060 H 0 0 0 0 0 0 -5.0826 -2.2382 0.8636 H 0 0 0 0 0 0 -5.8724 -0.3651 2.2417 H 0 0 0 0 0 0 -4.7725 1.8580 2.1075 H 0 0 0 0 0 0 -2.0771 0.3214 -0.8871 H 0 0 0 0 0 0 -2.8014 3.0270 -0.4453 H 0 0 0 0 0 0 -3.0210 3.2617 1.2819 H 0 0 0 0 0 0 -0.9854 1.5576 1.2667 H 0 0 0 0 0 0 1.1181 5.7925 -0.7158 H 0 0 0 0 0 0 4.7717 2.6352 -1.1120 H 0 0 0 0 0 0 0.3381 0.3836 0.2471 H 0 0 0 0 0 0 3.7675 -0.6688 0.8519 H 0 0 0 0 0 0 4.3819 -3.0629 0.8585 H 0 0 0 0 0 0 2.6925 -4.7935 0.2532 H 0 0 0 0 0 0 -0.2458 -1.7234 -0.3814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 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 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03815171 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > -80.5818 > 0.000123545 > 1 $$$$ ZINC03815161 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.5695 -2.4395 -1.2412 C 0 0 0 0 0 0 -5.7189 -2.2224 -0.1253 O 0 0 0 0 0 0 -4.9459 -1.0822 -0.1097 C 0 0 0 0 0 0 -4.1157 -0.8909 1.0126 C 0 0 0 0 0 0 -3.2901 0.2452 1.1141 C 0 0 0 0 0 0 -3.2878 1.2104 0.0883 C 0 0 0 0 0 0 -4.1108 1.0284 -1.0401 C 0 0 0 0 0 0 -4.9365 -0.1089 -1.1403 C 0 0 0 0 0 0 -2.3838 2.4196 0.1913 C 0 0 0 0 0 0 -0.9894 2.0505 0.0533 N 0 0 0 0 0 0 0.1181 2.9054 0.1318 C 0 0 0 0 0 0 1.5019 2.5135 0.0631 C 0 0 0 0 0 0 2.2133 3.7328 0.1488 C 0 0 0 0 0 0 1.2360 4.6970 0.2895 N 0 0 0 0 0 0 -0.0272 4.1989 0.2893 N 0 0 0 0 0 0 3.5540 3.9121 0.1096 N 0 0 0 0 0 0 4.1802 2.7475 -0.0275 C 0 0 0 0 0 0 3.6568 1.5281 -0.1082 N 0 0 0 0 0 0 2.3212 1.3706 -0.0535 C 0 0 0 0 0 0 1.8198 0.1188 -0.0932 N 0 0 0 0 0 0 2.3332 -1.1227 -0.2186 C 0 0 0 0 0 0 3.3954 -1.3983 -1.1086 C 0 0 0 0 0 0 3.8984 -2.7077 -1.2361 C 0 0 0 0 0 0 3.3387 -3.7546 -0.4791 C 0 0 0 0 0 0 2.2747 -3.4898 0.4033 C 0 0 0 0 0 0 1.7717 -2.1797 0.5302 C 0 0 0 0 0 0 1.5841 -4.7714 1.3287 Cl 0 0 0 0 0 0 -7.1125 -3.3744 -1.1029 H 0 0 0 0 0 0 -7.3069 -1.6419 -1.3415 H 0 0 0 0 0 0 -5.9988 -2.5239 -2.1669 H 0 0 0 0 0 0 -4.1148 -1.6265 1.8037 H 0 0 0 0 0 0 -2.6584 0.3767 1.9807 H 0 0 0 0 0 0 -4.1095 1.7596 -1.8355 H 0 0 0 0 0 0 -5.5528 -0.2117 -2.0199 H 0 0 0 0 0 0 -2.5371 2.9049 1.1565 H 0 0 0 0 0 0 -2.6422 3.1520 -0.5750 H 0 0 0 0 0 0 -0.8574 1.1209 -0.3122 H 0 0 0 0 0 0 1.4082 5.6855 0.3892 H 0 0 0 0 0 0 5.2581 2.7974 -0.0738 H 0 0 0 0 0 0 0.8743 0.1119 0.2509 H 0 0 0 0 0 0 3.8336 -0.6050 -1.6974 H 0 0 0 0 0 0 4.7143 -2.9065 -1.9151 H 0 0 0 0 0 0 3.7227 -4.7599 -0.5742 H 0 0 0 0 0 0 0.9558 -2.0002 1.2145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 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 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03815161 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > -79.3398 > 0.000138101 > 1 $$$$ ZINC03815158 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.4399 3.4402 -1.2123 C 0 0 0 0 0 0 3.4091 2.5577 -0.6678 O 0 0 0 0 0 0 3.0289 1.2751 -0.3364 C 0 0 0 0 0 0 1.6987 0.8023 -0.4418 C 0 0 0 0 0 0 1.3829 -0.5265 -0.0819 C 0 0 0 0 0 0 2.3930 -1.4009 0.3766 C 0 0 0 0 0 0 3.7108 -0.9224 0.4809 C 0 0 0 0 0 0 4.0418 0.4078 0.1319 C 0 0 0 0 0 0 5.3192 0.9232 0.2180 O 0 0 0 0 0 0 6.3625 0.0774 0.6768 C 0 0 0 0 0 0 2.1159 -2.6696 0.7136 N 0 0 0 0 0 0 0.8560 -3.0680 0.5954 C 0 0 0 0 0 0 -0.1679 -2.3354 0.1811 N 0 0 0 0 0 0 0.0863 -1.0664 -0.1558 C 0 0 0 0 0 0 -0.9659 -0.3237 -0.5487 N 0 0 0 0 0 0 -2.2963 -0.5720 -0.5839 C 0 0 0 0 0 0 -2.7966 -1.7240 -1.2287 C 0 0 0 0 0 0 -4.1085 -2.0093 -1.3287 N 0 0 0 0 0 0 -4.9869 -1.1617 -0.7651 C 0 0 0 0 0 0 -4.6080 0.0071 -0.0821 C 0 0 0 0 0 0 -3.2307 0.3012 0.0154 C 0 0 0 0 0 0 -2.8215 1.4660 0.7080 C 0 0 0 0 0 0 -3.7802 2.3226 1.2861 C 0 0 0 0 0 0 -5.1522 2.0242 1.1755 C 0 0 0 0 0 0 -5.5695 0.8648 0.4929 C 0 0 0 0 0 0 2.0165 3.0474 -2.1376 H 0 0 0 0 0 0 1.6380 3.6402 -0.5005 H 0 0 0 0 0 0 2.9152 4.3926 -1.4471 H 0 0 0 0 0 0 0.9181 1.4475 -0.8055 H 0 0 0 0 0 0 4.4507 -1.6177 0.8371 H 0 0 0 0 0 0 6.1769 -0.2677 1.6948 H 0 0 0 0 0 0 6.4951 -0.7834 0.0201 H 0 0 0 0 0 0 7.2994 0.6341 0.6833 H 0 0 0 0 0 0 0.6419 -4.0912 0.8669 H 0 0 0 0 0 0 -0.7449 0.6560 -0.5876 H 0 0 0 0 0 0 -2.1288 -2.4275 -1.7049 H 0 0 0 0 0 0 -6.0290 -1.4284 -0.8651 H 0 0 0 0 0 0 -1.7759 1.6957 0.8228 H 0 0 0 0 0 0 -3.4641 3.2071 1.8212 H 0 0 0 0 0 0 -5.8853 2.6832 1.6218 H 0 0 0 0 0 0 -6.6227 0.6352 0.4151 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 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03815158 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > -135.491 > 8.94812e-05 > 1 $$$$ ZINC03815305 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.2527 3.3104 1.3455 C 0 0 0 0 0 0 3.3060 2.4574 0.9236 O 0 0 0 0 0 0 2.9930 1.2033 0.4457 C 0 0 0 0 0 0 1.6662 0.7538 0.2421 C 0 0 0 0 0 0 1.4205 -0.5454 -0.2537 C 0 0 0 0 0 0 2.4958 -1.4179 -0.5326 C 0 0 0 0 0 0 3.8106 -0.9617 -0.3330 C 0 0 0 0 0 0 4.0735 0.3415 0.1502 C 0 0 0 0 0 0 5.3454 0.8341 0.3614 O 0 0 0 0 0 0 6.4533 -0.0113 0.0933 C 0 0 0 0 0 0 2.2834 -2.6612 -0.9881 N 0 0 0 0 0 0 1.0230 -3.0390 -1.1569 C 0 0 0 0 0 0 -0.0564 -2.3006 -0.9444 N 0 0 0 0 0 0 0.1253 -1.0570 -0.4791 C 0 0 0 0 0 0 -0.9707 -0.2946 -0.2871 N 0 0 0 0 0 0 -2.2238 -0.4832 0.1779 C 0 0 0 0 0 0 -3.2852 0.3447 -0.2627 C 0 0 0 0 0 0 -3.1201 1.3581 -1.2391 C 0 0 0 0 0 0 -4.2191 2.1486 -1.6320 C 0 0 0 0 0 0 -5.4870 1.9332 -1.0588 C 0 0 0 0 0 0 -5.6607 0.9217 -0.0945 C 0 0 0 0 0 0 -4.5656 0.1269 0.3002 C 0 0 0 0 0 0 -4.7377 -0.8825 1.2559 C 0 0 0 0 0 0 -3.6208 -1.6480 1.6184 C 0 0 0 0 0 0 -2.3956 -1.4452 1.1045 N 0 0 0 0 0 0 1.6013 3.5809 0.5136 H 0 0 0 0 0 0 1.6599 2.8520 2.1383 H 0 0 0 0 0 0 2.6766 4.2323 1.7436 H 0 0 0 0 0 0 0.8303 1.3906 0.4766 H 0 0 0 0 0 0 4.6020 -1.6535 -0.5629 H 0 0 0 0 0 0 7.3759 0.5245 0.3159 H 0 0 0 0 0 0 6.4324 -0.9053 0.7180 H 0 0 0 0 0 0 6.4867 -0.3031 -0.9571 H 0 0 0 0 0 0 0.8604 -4.0414 -1.5249 H 0 0 0 0 0 0 -0.8186 0.6597 -0.5495 H 0 0 0 0 0 0 -2.1647 1.5268 -1.7101 H 0 0 0 0 0 0 -4.0924 2.9184 -2.3817 H 0 0 0 0 0 0 -6.3277 2.5398 -1.3648 H 0 0 0 0 0 0 -6.6354 0.7553 0.3372 H 0 0 0 0 0 0 -5.6990 -1.0803 1.7027 H 0 0 0 0 0 0 -3.7082 -2.4381 2.3499 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 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03815305 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > -121.527 > 0.000117165 > 1 $$$$ ZINC03815157 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.4436 4.4297 0.4520 C 0 0 0 0 0 0 5.4725 1.9999 0.0142 C 0 0 0 0 0 0 4.8279 0.6617 0.4115 C 0 0 0 0 0 0 3.3915 0.6749 0.0791 N 0 0 2 0 0 0 2.7535 1.7364 0.8699 C 0 0 0 0 0 0 3.3582 3.1046 0.4953 C 0 0 0 0 0 0 2.8053 -0.6537 0.3114 C 0 0 1 0 0 0 1.2696 -0.6968 0.1077 C 0 0 0 0 0 0 0.7339 -2.1372 0.2084 C 0 0 2 0 0 0 1.4857 -3.0000 -0.8177 C 0 0 1 0 0 0 2.9948 -2.9379 -0.5534 C 0 0 0 0 0 0 0.9921 -4.3666 -0.7717 N 0 0 2 0 0 0 -0.4507 -4.4562 -0.9952 C 0 0 0 0 0 0 -1.1525 -3.6455 -0.0086 N 0 0 2 0 0 0 -0.7795 -2.2432 -0.0581 C 0 0 1 0 0 0 -1.5143 -1.5881 1.0131 N 0 0 2 0 0 0 -2.9227 -1.3793 0.6902 C 0 0 1 0 0 0 -3.6904 -1.2201 2.0158 C 0 0 0 0 0 0 -5.1746 -0.9025 1.7705 C 0 0 0 0 0 0 -5.3400 0.3533 0.9005 C 0 0 0 0 0 0 -4.5728 0.2057 -0.4227 C 0 0 2 0 0 0 -3.0916 -0.1217 -0.1901 C 0 0 0 0 0 0 -4.6976 1.9091 -1.4438 Br 0 0 0 0 0 0 4.8210 3.1163 0.7388 N 0 3 2 0 0 0 3.4514 -1.5509 -0.6426 N 0 0 1 0 0 0 5.3423 4.6943 -0.6023 H 0 0 0 0 0 0 4.9791 5.2199 1.0441 H 0 0 0 0 0 0 6.5072 4.4189 0.6958 H 0 0 0 0 0 0 6.5379 1.9737 0.2499 H 0 0 0 0 0 0 5.3916 2.1470 -1.0650 H 0 0 0 0 0 0 4.9747 0.4489 1.4722 H 0 0 0 0 0 0 5.3538 -0.1274 -0.1291 H 0 0 0 0 0 0 1.6871 1.7909 0.6520 H 0 0 0 0 0 0 2.8501 1.5341 1.9387 H 0 0 0 0 0 0 2.8777 3.8880 1.0840 H 0 0 0 0 0 0 3.1504 3.3275 -0.5536 H 0 0 0 0 0 0 3.0287 -0.9758 1.3318 H 0 0 0 0 0 0 0.9992 -0.2694 -0.8591 H 0 0 0 0 0 0 0.7667 -0.1042 0.8696 H 0 0 0 0 0 0 0.9508 -2.5137 1.2103 H 0 0 0 0 0 0 1.2921 -2.6016 -1.8156 H 0 0 0 0 0 0 3.5234 -3.5507 -1.2856 H 0 0 0 0 0 0 3.2313 -3.3531 0.4275 H 0 0 0 0 0 0 1.2514 -4.8211 0.0985 H 0 0 0 0 0 0 -0.7074 -4.1121 -1.9992 H 0 0 0 0 0 0 -0.7878 -5.4919 -0.9230 H 0 0 0 0 0 0 -1.0604 -4.0122 0.9275 H 0 0 0 0 0 0 -1.0191 -1.8236 -1.0369 H 0 0 0 0 0 0 -1.1030 -0.6911 1.2193 H 0 0 0 0 0 0 -3.3235 -2.2508 0.1679 H 0 0 0 0 0 0 -3.2494 -0.4245 2.6178 H 0 0 0 0 0 0 -3.6072 -2.1351 2.6044 H 0 0 0 0 0 0 -5.6881 -0.7652 2.7228 H 0 0 0 0 0 0 -5.6544 -1.7526 1.2833 H 0 0 0 0 0 0 -6.3970 0.5367 0.7021 H 0 0 0 0 0 0 -4.9735 1.2249 1.4446 H 0 0 0 0 0 0 -5.0338 -0.5716 -1.0351 H 0 0 0 0 0 0 -2.6134 0.7344 0.2872 H 0 0 0 0 0 0 -2.6044 -0.2530 -1.1563 H 0 0 0 0 0 0 4.9488 2.9256 1.7223 H 0 0 0 0 0 0 3.2416 -1.2260 -1.5820 H 0 0 0 0 0 0 1 24 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 24 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 41 1 0 0 0 11 25 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 57 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 24 60 1 0 0 0 25 61 1 0 0 0 M CHG 1 24 1 M END > ZINC03815157 > 24 > CORINA 3.44 0027 09.01.2008 > 1 > 4_ANS_3_5_7 > 7_S_4_25_8_37 > 9_R_15_10_8_40 > 10_S_12_11_9_41 > 15_R_14_16_9_48 > 17_S_16_22_18_50 > 21_R_23_22_20_57 > 24_ANS_1_2_6_60 > -1.56752 > 0.000131308 > 1 $$$$ ZINC03815396 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.5400 3.4482 0.2647 C 0 0 0 0 0 0 -3.5773 2.4793 0.2770 O 0 0 0 0 0 0 -3.2509 1.1532 0.0923 C 0 0 0 0 0 0 -1.9346 0.7008 -0.1657 C 0 0 0 0 0 0 -1.6739 -0.6759 -0.3462 C 0 0 0 0 0 0 -2.7245 -1.6169 -0.2568 C 0 0 0 0 0 0 -4.0291 -1.1589 -0.0034 C 0 0 0 0 0 0 -4.3068 0.2171 0.1704 C 0 0 0 0 0 0 -5.5696 0.7144 0.4204 O 0 0 0 0 0 0 -6.6518 -0.1990 0.5162 C 0 0 0 0 0 0 -2.4975 -2.9290 -0.4129 N 0 0 0 0 0 0 -1.2488 -3.3067 -0.6505 C 0 0 0 0 0 0 -0.1955 -2.5107 -0.7675 N 0 0 0 0 0 0 -0.3855 -1.1937 -0.6038 C 0 0 0 0 0 0 0.6766 -0.3755 -0.7475 N 0 0 0 0 0 0 1.9781 -0.3771 -0.3222 C 0 0 0 0 0 0 2.6756 0.6812 -0.7309 N 0 0 0 0 0 0 3.9574 0.7485 -0.3058 C 0 0 0 0 0 0 4.7926 1.8171 -0.6937 C 0 0 0 0 0 0 6.1270 1.8874 -0.2505 C 0 0 0 0 0 0 6.6399 0.8832 0.5904 C 0 0 0 0 0 0 5.8150 -0.1875 0.9848 C 0 0 0 0 0 0 4.4777 -0.2679 0.5470 C 0 0 0 0 0 0 3.6772 -1.2941 0.9258 N 0 0 0 0 0 0 2.4101 -1.3473 0.4918 N 0 0 0 0 0 0 -1.8049 3.2568 1.0476 H 0 0 0 0 0 0 -2.0396 3.4849 -0.7038 H 0 0 0 0 0 0 -2.9682 4.4332 0.4503 H 0 0 0 0 0 0 -1.1176 1.4005 -0.2154 H 0 0 0 0 0 0 -4.8012 -1.9063 0.0533 H 0 0 0 0 0 0 -6.5053 -0.9057 1.3340 H 0 0 0 0 0 0 -7.5701 0.3523 0.7177 H 0 0 0 0 0 0 -6.7941 -0.7470 -0.4161 H 0 0 0 0 0 0 -1.0751 -4.3651 -0.7776 H 0 0 0 0 0 0 0.4572 0.5003 -1.1793 H 0 0 0 0 0 0 4.4032 2.5897 -1.3403 H 0 0 0 0 0 0 6.7552 2.7116 -0.5572 H 0 0 0 0 0 0 7.6638 0.9320 0.9332 H 0 0 0 0 0 0 6.2073 -0.9592 1.6308 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 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 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 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 M END > ZINC03815396 > 25 > CORINA 3.44 0027 09.01.2008 > 1 > -86.0975 > 9.05968e-05 > 1 $$$$ ZINC03815371 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.5942 -3.4048 0.6489 C 0 0 0 0 0 0 3.6249 -2.4366 0.5268 O 0 0 0 0 0 0 3.2826 -1.1408 0.2057 C 0 0 0 0 0 0 1.9639 -0.7376 -0.1138 C 0 0 0 0 0 0 1.6870 0.6092 -0.4349 C 0 0 0 0 0 0 2.7195 1.5727 -0.4225 C 0 0 0 0 0 0 4.0276 1.1631 -0.1097 C 0 0 0 0 0 0 4.3235 -0.1846 0.2020 C 0 0 0 0 0 0 5.5903 -0.6343 0.5149 O 0 0 0 0 0 0 6.6564 0.3022 0.5360 C 0 0 0 0 0 0 2.4742 2.8598 -0.7087 N 0 0 0 0 0 0 1.2217 3.1897 -0.9958 C 0 0 0 0 0 0 0.1832 2.3690 -1.0525 N 0 0 0 0 0 0 0.3963 1.0778 -0.7597 C 0 0 0 0 0 0 -0.6565 0.2343 -0.8434 N 0 0 0 0 0 0 -1.9141 0.2080 -0.3708 C 0 0 0 0 0 0 -2.8304 -0.7095 -0.9131 C 0 0 0 0 0 0 -4.1383 -0.7324 -0.4012 C 0 0 0 0 0 0 -5.1031 -1.6221 -0.9165 C 0 0 0 0 0 0 -6.4092 -1.6285 -0.3857 C 0 0 0 0 0 0 -6.7517 -0.7476 0.6600 C 0 0 0 0 0 0 -5.7896 0.1429 1.1779 C 0 0 0 0 0 0 -4.4844 0.1468 0.6442 C 0 0 0 0 0 0 -3.4890 1.0150 1.1246 C 0 0 0 0 0 0 -2.2344 1.0379 0.6373 N 0 0 0 0 0 0 3.0307 -4.3555 0.9549 H 0 0 0 0 0 0 1.8644 -3.1188 1.4076 H 0 0 0 0 0 0 2.0858 -3.5679 -0.3022 H 0 0 0 0 0 0 1.1542 -1.4476 -0.1017 H 0 0 0 0 0 0 4.7870 1.9253 -0.1167 H 0 0 0 0 0 0 6.4865 1.0823 1.2792 H 0 0 0 0 0 0 7.5800 -0.2112 0.8025 H 0 0 0 0 0 0 6.8041 0.7596 -0.4432 H 0 0 0 0 0 0 1.0327 4.2277 -1.2266 H 0 0 0 0 0 0 -0.4048 -0.6190 -1.3036 H 0 0 0 0 0 0 -2.5611 -1.3667 -1.7226 H 0 0 0 0 0 0 -4.8484 -2.2975 -1.7182 H 0 0 0 0 0 0 -7.1507 -2.3085 -0.7806 H 0 0 0 0 0 0 -7.7553 -0.7548 1.0641 H 0 0 0 0 0 0 -6.0540 0.8186 1.9785 H 0 0 0 0 0 0 -3.6980 1.7085 1.9256 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 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 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 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03815371 > 25 > CORINA 3.44 0027 09.01.2008 > 1 > -127.386 > 9.17668e-05 > 1 $$$$ ZINC03815389 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.2621 3.2786 -0.8221 C 0 0 0 0 0 0 4.0934 2.1393 -0.6616 O 0 0 0 0 0 0 3.5200 0.9473 -0.2750 C 0 0 0 0 0 0 2.1521 0.8115 0.0635 C 0 0 0 0 0 0 1.6338 -0.4432 0.4532 C 0 0 0 0 0 0 2.4717 -1.5801 0.4907 C 0 0 0 0 0 0 3.8299 -1.4354 0.1579 C 0 0 0 0 0 0 4.3665 -0.1831 -0.2220 C 0 0 0 0 0 0 5.6916 0.0086 -0.5569 O 0 0 0 0 0 0 6.5677 -1.1075 -0.5255 C 0 0 0 0 0 0 1.9960 -2.7842 0.8406 N 0 0 0 0 0 0 0.7068 -2.8638 1.1424 C 0 0 0 0 0 0 -0.1626 -1.8640 1.1540 N 0 0 0 0 0 0 0.2840 -0.6515 0.8030 C 0 0 0 0 0 0 -0.5963 0.3698 0.8367 N 0 0 0 0 0 0 -1.9222 0.5063 0.6555 C 0 0 0 0 0 0 -2.6196 1.5443 1.3125 C 0 0 0 0 0 0 -3.9463 1.7322 1.1499 N 0 0 0 0 0 0 -4.5937 0.8708 0.3284 C 0 0 0 0 0 0 -5.9810 1.0111 0.1240 C 0 0 0 0 0 0 -6.6831 0.1339 -0.7250 C 0 0 0 0 0 0 -5.9951 -0.9009 -1.3838 C 0 0 0 0 0 0 -4.6087 -1.0524 -1.1902 C 0 0 0 0 0 0 -3.8931 -0.1821 -0.3425 C 0 0 0 0 0 0 -2.5590 -0.3469 -0.1770 N 0 0 0 0 0 0 3.8662 4.1158 -1.1717 H 0 0 0 0 0 0 2.4824 3.1033 -1.5646 H 0 0 0 0 0 0 2.8055 3.5753 0.1229 H 0 0 0 0 0 0 1.4901 1.6590 0.0137 H 0 0 0 0 0 0 4.4360 -2.3234 0.2040 H 0 0 0 0 0 0 7.5680 -0.7871 -0.8161 H 0 0 0 0 0 0 6.6357 -1.5324 0.4768 H 0 0 0 0 0 0 6.2525 -1.8810 -1.2271 H 0 0 0 0 0 0 0.3314 -3.8369 1.4230 H 0 0 0 0 0 0 -0.1566 1.2232 1.1308 H 0 0 0 0 0 0 -2.1171 2.2309 1.9781 H 0 0 0 0 0 0 -6.5054 1.8058 0.6321 H 0 0 0 0 0 0 -7.7484 0.2551 -0.8691 H 0 0 0 0 0 0 -6.5282 -1.5794 -2.0364 H 0 0 0 0 0 0 -4.0738 -1.8454 -1.6906 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 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03815389 > 25 > CORINA 3.44 0027 09.01.2008 > 1 > -60.0538 > 8.88089e-05 > 1 $$$$ ZINC03815403 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.6272 -3.6481 0.2935 C 0 0 0 0 0 0 4.1039 -2.9822 1.4190 C 0 0 0 0 0 0 3.8181 -1.6045 1.3522 C 0 0 0 0 0 0 4.0584 -0.8891 0.1610 C 0 0 0 0 0 0 4.5773 -1.5586 -0.9660 C 0 0 0 0 0 0 4.8632 -2.9364 -0.8990 C 0 0 0 0 0 0 3.7291 0.5859 0.0875 C 0 0 0 0 0 0 2.2977 0.8031 0.0047 N 0 0 0 0 0 0 1.6655 1.9878 -0.0560 C 0 0 0 0 0 0 0.2644 2.1088 -0.1649 C 0 0 0 0 0 0 -0.2025 3.4435 -0.1629 C 0 0 0 0 0 0 -1.5750 3.3319 -0.2413 N 0 0 0 0 0 0 -2.0151 2.0496 -0.3056 N 0 0 0 0 0 0 -0.9304 1.3119 -0.2819 C 0 0 0 0 0 0 -0.9763 -0.0919 -0.3681 N 0 0 0 0 0 0 -1.9797 -0.9915 -0.3595 C 0 0 0 0 0 0 -1.8596 -2.1594 -1.1419 C 0 0 0 0 0 0 -2.8856 -3.1248 -1.1410 C 0 0 0 0 0 0 -4.0365 -2.9306 -0.3530 C 0 0 0 0 0 0 -4.1597 -1.7712 0.4358 C 0 0 0 0 0 0 -3.1334 -0.8066 0.4347 C 0 0 0 0 0 0 -5.5667 -1.5368 1.4063 Cl 0 0 0 0 0 0 0.5346 4.5768 -0.0943 N 0 0 0 0 0 0 1.8314 4.2925 -0.0269 C 0 0 0 0 0 0 2.4208 3.1003 -0.0040 N 0 0 0 0 0 0 4.8476 -4.7046 0.3449 H 0 0 0 0 0 0 3.9223 -3.5278 2.3337 H 0 0 0 0 0 0 3.4156 -1.0954 2.2165 H 0 0 0 0 0 0 4.7551 -1.0176 -1.8844 H 0 0 0 0 0 0 5.2634 -3.4475 -1.7628 H 0 0 0 0 0 0 4.1233 1.0909 0.9709 H 0 0 0 0 0 0 4.2157 1.0392 -0.7775 H 0 0 0 0 0 0 1.7359 -0.0176 0.1592 H 0 0 0 0 0 0 -2.2206 4.1063 -0.2527 H 0 0 0 0 0 0 -0.1128 -0.4892 -0.6991 H 0 0 0 0 0 0 -0.9854 -2.3245 -1.7552 H 0 0 0 0 0 0 -2.7901 -4.0145 -1.7459 H 0 0 0 0 0 0 -4.8252 -3.6689 -0.3505 H 0 0 0 0 0 0 -3.2406 0.0750 1.0491 H 0 0 0 0 0 0 2.4952 5.1430 0.0234 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815403 > 26 > CORINA 3.44 0027 09.01.2008 > 1 > -83.2641 > 7.07425e-05 > 1 $$$$ ZINC00006094 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.4330 4.8892 -0.5434 C 0 0 0 0 0 0 -2.2918 3.7864 -0.7158 C 0 0 0 0 0 0 -1.9503 2.5337 -0.1697 C 0 0 0 0 0 0 -0.7445 2.3751 0.5434 C 0 0 0 0 0 0 0.1063 3.4849 0.7266 C 0 0 0 0 0 0 -0.2349 4.7380 0.1813 C 0 0 0 0 0 0 -0.4331 1.1773 1.0650 N 0 0 0 0 0 0 0.4956 0.2608 0.7491 C 0 0 0 0 0 0 1.8278 0.6175 0.4248 C 0 0 0 0 0 0 2.7088 -0.4340 0.1327 C 0 0 0 0 0 0 2.3183 -1.7513 0.1578 C 0 0 0 0 0 0 1.0086 -2.1414 0.4739 C 0 0 0 0 0 0 0.0885 -1.1073 0.7671 C 0 0 0 0 0 0 -1.1873 -1.4226 1.0720 N 0 0 0 0 0 0 -2.3042 -1.4798 0.3236 C 0 0 0 0 0 0 -2.3244 -0.9856 -0.9992 C 0 0 0 0 0 0 -3.5060 -1.0475 -1.7626 C 0 0 0 0 0 0 -4.6741 -1.6062 -1.2097 C 0 0 0 0 0 0 -4.6577 -2.1022 0.1081 C 0 0 0 0 0 0 -3.4760 -2.0394 0.8724 C 0 0 0 0 0 0 3.5017 -2.5684 -0.1990 C 0 0 0 0 0 0 3.5455 -3.7921 -0.2798 O 0 0 0 0 0 0 4.4994 -1.6917 -0.4082 N 0 0 0 0 0 0 4.1429 -0.4062 -0.2396 C 0 0 0 0 0 0 4.8467 0.5914 -0.3635 O 0 0 0 0 0 0 -1.6955 5.8507 -0.9607 H 0 0 0 0 0 0 -3.2148 3.8999 -1.2649 H 0 0 0 0 0 0 -2.6208 1.6982 -0.3064 H 0 0 0 0 0 0 1.0179 3.3837 1.2960 H 0 0 0 0 0 0 0.4219 5.5832 0.3246 H 0 0 0 0 0 0 -1.2583 0.6054 1.2295 H 0 0 0 0 0 0 2.1669 1.6415 0.3992 H 0 0 0 0 0 0 0.7247 -3.1839 0.4779 H 0 0 0 0 0 0 -1.2567 -1.9338 1.9397 H 0 0 0 0 0 0 -1.4373 -0.5496 -1.4362 H 0 0 0 0 0 0 -3.5136 -0.6655 -2.7729 H 0 0 0 0 0 0 -5.5809 -1.6544 -1.7956 H 0 0 0 0 0 0 -5.5527 -2.5310 0.5346 H 0 0 0 0 0 0 -3.4836 -2.4217 1.8826 H 0 0 0 0 0 0 5.4276 -1.9711 -0.6666 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 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 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 M END > ZINC00006094 > 27 > CORINA 3.44 0027 09.01.2008 > 1 > -34.8828 > 7.49846e-05 > 1 $$$$ ZINC00600430 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.8229 0.0517 -1.2350 C 0 0 0 0 0 0 4.8584 0.7190 -0.5518 C 0 0 0 0 0 0 4.6553 1.1781 0.7627 C 0 0 0 0 0 0 3.4167 0.9703 1.3962 C 0 0 0 0 0 0 2.3805 0.3027 0.7155 C 0 0 0 0 0 0 2.5793 -0.1583 -0.6047 C 0 0 0 0 0 0 1.6002 -0.7920 -1.2742 N 0 0 0 0 0 0 0.4150 -1.2964 -0.8724 C 0 0 0 0 0 0 0.3245 -2.6633 -0.5186 C 0 0 0 0 0 0 -0.9323 -3.1263 -0.1019 C 0 0 0 0 0 0 -2.0345 -2.3083 -0.0376 C 0 0 0 0 0 0 -1.9856 -0.9509 -0.3873 C 0 0 0 0 0 0 -0.7315 -0.4481 -0.8135 C 0 0 0 0 0 0 -0.5633 0.8288 -1.1929 N 0 0 0 0 0 0 -1.0015 1.9924 -0.6881 C 0 0 0 0 0 0 -2.3588 2.3594 -0.7997 C 0 0 0 0 0 0 -2.8053 3.5868 -0.2729 C 0 0 0 0 0 0 -1.8953 4.4541 0.3592 C 0 0 0 0 0 0 -0.5377 4.0976 0.4599 C 0 0 0 0 0 0 -0.0899 2.8706 -0.0670 C 0 0 0 0 0 0 -2.3241 5.6333 0.8656 F 0 0 0 0 0 0 -3.1687 -3.1335 0.4409 C 0 0 0 0 0 0 -4.3209 -2.7537 0.6247 O 0 0 0 0 0 0 -2.6678 -4.3675 0.6259 N 0 0 0 0 0 0 -1.3594 -4.4760 0.3361 C 0 0 0 0 0 0 -0.6513 -5.4753 0.4107 O 0 0 0 0 0 0 5.6505 1.8205 1.4162 F 0 0 0 0 0 0 3.9966 -0.2910 -2.2445 H 0 0 0 0 0 0 5.8110 0.8817 -1.0332 H 0 0 0 0 0 0 3.2643 1.3237 2.4049 H 0 0 0 0 0 0 1.4338 0.1535 1.2147 H 0 0 0 0 0 0 1.9052 -1.1926 -2.1500 H 0 0 0 0 0 0 1.1772 -3.3262 -0.5521 H 0 0 0 0 0 0 -2.8714 -0.3375 -0.3293 H 0 0 0 0 0 0 0.4259 0.8473 -1.4311 H 0 0 0 0 0 0 -3.0613 1.7092 -1.2991 H 0 0 0 0 0 0 -3.8442 3.8679 -0.3566 H 0 0 0 0 0 0 0.1578 4.7690 0.9401 H 0 0 0 0 0 0 0.9553 2.6126 0.0137 H 0 0 0 0 0 0 -3.2217 -5.1384 0.9509 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 M END > ZINC00600430 > 27 > CORINA 3.44 0027 09.01.2008 > 1 > -48.8301 > 0.000106741 > 1 $$$$ ZINC03815123 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.2376 -3.8708 0.5069 C 0 0 0 0 0 0 -5.2195 -2.4268 0.0488 C 0 0 0 0 0 0 -6.4178 -1.7909 -0.3341 C 0 0 0 0 0 0 -6.3959 -0.4507 -0.7643 C 0 0 0 0 0 0 -5.1794 0.2566 -0.8120 C 0 0 0 0 0 0 -3.9754 -0.3700 -0.4250 C 0 0 0 0 0 0 -4.0021 -1.7159 -0.0023 C 0 0 0 0 0 0 -2.7950 0.2738 -0.4750 N 0 0 0 0 0 0 -2.3252 1.4843 -0.1221 C 0 0 0 0 0 0 -0.9370 1.6101 0.0753 C 0 0 0 0 0 0 -0.4986 2.9060 0.4556 C 0 0 0 0 0 0 0.8906 3.0228 0.6510 C 0 0 0 0 0 0 1.7351 1.9833 0.4919 N 0 0 0 0 0 0 1.1928 0.8273 0.1350 C 0 0 0 0 0 0 -0.0843 0.5696 -0.0810 N 0 0 0 0 0 0 2.0198 -0.2411 -0.0348 N 0 0 0 0 0 0 3.4778 -0.2212 -0.0223 C 0 0 0 0 0 0 4.0840 -1.6313 -0.0552 C 0 0 0 0 0 0 5.5823 -1.5992 -0.0367 C 0 0 0 0 0 0 6.4404 -1.7998 1.0225 C 0 0 0 0 0 0 7.7155 -1.6516 0.4986 N 0 0 0 0 0 0 7.5837 -1.3788 -0.8016 C 0 0 0 0 0 0 6.3175 -1.3321 -1.1933 N 0 0 0 0 0 0 -1.3602 3.9315 0.6158 N 0 0 0 0 0 0 -2.6513 3.6780 0.4034 C 0 0 0 0 0 0 -3.1795 2.5110 0.0454 N 0 0 0 0 0 0 -5.0502 -4.5352 -0.3369 H 0 0 0 0 0 0 -4.4714 -4.0485 1.2621 H 0 0 0 0 0 0 -6.2033 -4.1309 0.9414 H 0 0 0 0 0 0 -7.3561 -2.3263 -0.3024 H 0 0 0 0 0 0 -7.3121 0.0378 -1.0609 H 0 0 0 0 0 0 -5.1779 1.2822 -1.1507 H 0 0 0 0 0 0 -3.0874 -2.2105 0.2902 H 0 0 0 0 0 0 -1.9790 -0.3296 -0.4951 H 0 0 0 0 0 0 1.3286 3.9655 0.9419 H 0 0 0 0 0 0 1.5564 -1.0675 -0.3731 H 0 0 0 0 0 0 3.8306 0.3548 -0.8792 H 0 0 0 0 0 0 3.8204 0.3051 0.8698 H 0 0 0 0 0 0 3.7180 -2.2079 0.7947 H 0 0 0 0 0 0 3.7445 -2.1563 -0.9487 H 0 0 0 0 0 0 6.2503 -2.0233 2.0629 H 0 0 0 0 0 0 8.5897 -1.7302 0.9974 H 0 0 0 0 0 0 8.4184 -1.2122 -1.4676 H 0 0 0 0 0 0 -3.3375 4.5017 0.5352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 26 2 0 0 0 9 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 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC03815123 > 28 > CORINA 3.44 0027 09.01.2008 > 1 > -121.861 > 9.04947e-05 > 1 $$$$ ZINC03815071 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.0731 -0.0258 -2.8414 C 0 0 0 0 0 0 3.5544 -0.1721 -2.6520 C 0 0 0 0 0 0 3.2139 -0.8179 -1.2950 C 0 0 1 0 0 0 3.8475 -0.0101 -0.1404 C 0 0 0 0 0 0 5.3649 0.1336 -0.3350 C 0 0 1 0 0 0 5.7034 0.7727 -1.6899 C 0 0 0 0 0 0 6.1098 1.2645 1.1234 Br 0 0 0 0 0 0 1.7611 -0.8481 -1.1683 N 0 0 2 0 0 0 1.2855 -1.8030 -0.1759 C 0 0 1 0 0 0 -0.2015 -1.5633 0.1312 C 0 0 2 0 0 0 -0.4773 -0.1840 0.7571 C 0 0 0 0 0 0 -1.9575 -0.0183 1.1550 C 0 0 1 0 0 0 -2.1821 -2.4613 1.3986 C 0 0 0 0 0 0 -0.6839 -2.6409 1.1173 C 0 0 1 0 0 0 -0.3936 -3.9679 0.5874 N 0 0 2 0 0 0 1.0134 -4.1509 0.2278 C 0 0 0 0 0 0 1.4058 -3.1380 -0.7445 N 0 0 1 0 0 0 -2.7704 0.0790 -0.0469 N 0 0 1 0 0 0 -4.1536 0.4483 0.2532 C 0 0 0 0 0 0 -4.9694 0.5683 -1.0424 C 0 0 0 0 0 0 -6.3811 1.0044 -0.7853 C 0 0 0 0 0 0 -6.9346 2.2603 -0.9127 C 0 0 0 0 0 0 -8.2646 2.1180 -0.5473 N 0 0 0 0 0 0 -8.4556 0.8361 -0.2271 C 0 0 0 0 0 0 -7.3563 0.1050 -0.3495 N 0 0 0 0 0 0 -2.4285 -1.1378 1.9751 N 0 0 1 0 0 0 5.5318 -1.0139 -2.8969 H 0 0 0 0 0 0 5.2836 0.4657 -3.7919 H 0 0 0 0 0 0 3.1455 -0.7694 -3.4679 H 0 0 0 0 0 0 3.0896 0.8130 -2.7233 H 0 0 0 0 0 0 3.6070 -1.8366 -1.2903 H 0 0 0 0 0 0 3.3925 0.9803 -0.0900 H 0 0 0 0 0 0 3.6586 -0.4850 0.8218 H 0 0 0 0 0 0 5.8396 -0.8454 -0.2538 H 0 0 0 0 0 0 6.7851 0.8286 -1.8181 H 0 0 0 0 0 0 5.3361 1.7998 -1.7129 H 0 0 0 0 0 0 1.3322 -1.0246 -2.0629 H 0 0 0 0 0 0 1.8656 -1.7320 0.7453 H 0 0 0 0 0 0 -0.7822 -1.6395 -0.7897 H 0 0 0 0 0 0 0.1500 -0.0613 1.6408 H 0 0 0 0 0 0 -0.1769 0.6097 0.0723 H 0 0 0 0 0 0 -2.0615 0.9153 1.7125 H 0 0 0 0 0 0 -2.7587 -2.5801 0.4797 H 0 0 0 0 0 0 -2.5313 -3.2341 2.0844 H 0 0 0 0 0 0 -0.1380 -2.5209 2.0547 H 0 0 0 0 0 0 -1.0156 -4.1793 -0.1869 H 0 0 0 0 0 0 1.6513 -4.0828 1.1116 H 0 0 0 0 0 0 1.1713 -5.1436 -0.1973 H 0 0 0 0 0 0 0.8221 -3.2382 -1.5597 H 0 0 0 0 0 0 -2.3664 0.7737 -0.6588 H 0 0 0 0 0 0 -4.6171 -0.2998 0.8991 H 0 0 0 0 0 0 -4.1761 1.3950 0.7941 H 0 0 0 0 0 0 -4.4876 1.2711 -1.7219 H 0 0 0 0 0 0 -4.9728 -0.3943 -1.5556 H 0 0 0 0 0 0 -6.5040 3.2026 -1.2199 H 0 0 0 0 0 0 -8.9688 2.8408 -0.5223 H 0 0 0 0 0 0 -9.4041 0.4329 0.0980 H 0 0 0 0 0 0 -1.9698 -1.0973 2.8798 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 26 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 26 58 1 0 0 0 M END > ZINC03815071 > 28 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_31 > 5_R_7_4_6_34 > 9_R_17_8_10_38 > 10_R_9_14_11_39 > 12_S_26_18_11_42 > 14_S_15_13_10_45 > -24.5387 > 0.000104041 > 1 $$$$ ZINC03815047 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.0972 0.9161 -1.0861 C 0 0 0 0 0 0 -3.7885 1.4314 -1.0071 C 0 0 0 0 0 0 -2.7123 0.5961 -0.6342 C 0 0 0 0 0 0 -2.9614 -0.7648 -0.3553 C 0 0 0 0 0 0 -4.2700 -1.2804 -0.4336 C 0 0 0 0 0 0 -5.3389 -0.4408 -0.7978 C 0 0 0 0 0 0 -4.6128 -3.2279 -0.0242 Br 0 0 0 0 0 0 -1.4503 1.0612 -0.5645 N 0 0 0 0 0 0 -0.8345 2.1526 -0.0731 C 0 0 0 0 0 0 0.5503 2.0659 0.1632 C 0 0 0 0 0 0 1.1453 3.2419 0.6909 C 0 0 0 0 0 0 2.5302 3.1457 0.9242 C 0 0 0 0 0 0 3.2315 2.0224 0.6684 N 0 0 0 0 0 0 2.5514 0.9957 0.1775 C 0 0 0 0 0 0 1.2588 0.9401 -0.0895 N 0 0 0 0 0 0 3.2327 -0.1520 -0.0917 N 0 0 0 0 0 0 4.6785 -0.3356 -0.0407 C 0 0 0 0 0 0 5.0915 -1.8008 -0.2403 C 0 0 0 0 0 0 6.5784 -1.9783 -0.1804 C 0 0 0 0 0 0 7.3556 -2.4340 0.8621 C 0 0 0 0 0 0 8.6604 -2.3962 0.3948 N 0 0 0 0 0 0 8.6224 -1.9385 -0.8588 C 0 0 0 0 0 0 7.3918 -1.6652 -1.2712 N 0 0 0 0 0 0 0.4229 4.3524 0.9455 N 0 0 0 0 0 0 -0.8826 4.3016 0.6829 C 0 0 0 0 0 0 -1.5503 3.2615 0.1900 N 0 0 0 0 0 0 -5.9138 1.5637 -1.3692 H 0 0 0 0 0 0 -3.6174 2.4734 -1.2370 H 0 0 0 0 0 0 -2.1568 -1.4272 -0.0731 H 0 0 0 0 0 0 -6.3405 -0.8409 -0.8568 H 0 0 0 0 0 0 -0.7191 0.3584 -0.6288 H 0 0 0 0 0 0 3.0814 3.9830 1.3246 H 0 0 0 0 0 0 2.6753 -0.8702 -0.5224 H 0 0 0 0 0 0 5.1412 0.2881 -0.8072 H 0 0 0 0 0 0 5.0502 0.0236 0.9200 H 0 0 0 0 0 0 4.6161 -2.4228 0.5185 H 0 0 0 0 0 0 4.7231 -2.1585 -1.2024 H 0 0 0 0 0 0 7.0928 -2.7650 1.8570 H 0 0 0 0 0 0 9.4939 -2.6611 0.8991 H 0 0 0 0 0 0 9.4997 -1.8030 -1.4753 H 0 0 0 0 0 0 -1.4564 5.1927 0.8915 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 26 2 0 0 0 9 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 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03815047 > 28 > CORINA 3.44 0027 09.01.2008 > 1 > -119.13 > 9.38933e-05 > 1 $$$$ ZINC03815094 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.5002 1.0430 -1.3202 C 0 0 0 0 0 0 6.4459 1.1267 -0.2069 C 0 0 1 0 0 0 6.2556 2.5759 0.2783 C 0 0 0 0 0 0 5.1989 2.6588 1.3908 C 0 0 0 0 0 0 3.8608 2.0530 0.9407 C 0 0 0 0 0 0 4.0414 0.5989 0.4599 C 0 0 2 0 0 0 5.0983 0.5317 -0.6588 C 0 0 0 0 0 0 2.7883 0.0815 -0.0772 N 0 0 2 0 0 0 1.8378 -0.3602 0.9364 C 0 0 1 0 0 0 0.4451 -0.6484 0.3443 C 0 0 1 0 0 0 -0.1610 0.5309 -0.4337 C 0 0 0 0 0 0 -1.5487 0.1930 -1.0111 C 0 0 2 0 0 0 -0.9861 -2.2187 -0.9995 C 0 0 0 0 0 0 0.4412 -1.9138 -0.5235 C 0 0 2 0 0 0 0.9896 -3.0290 0.2420 N 0 0 1 0 0 0 2.3313 -2.7628 0.7578 C 0 0 0 0 0 0 2.3271 -1.5672 1.5962 N 0 0 2 0 0 0 -2.5243 0.1216 0.0634 N 0 0 2 0 0 0 -3.8923 0.2389 -0.4360 C 0 0 0 0 0 0 -4.8943 0.1349 0.7222 C 0 0 0 0 0 0 -6.3104 0.2505 0.2461 C 0 0 0 0 0 0 -7.2548 -0.7394 0.0839 C 0 0 0 0 0 0 -8.3905 -0.0943 -0.3812 N 0 0 0 0 0 0 -8.1003 1.2053 -0.4780 C 0 0 0 0 0 0 -6.8555 1.4845 -0.1146 N 0 0 0 0 0 0 -1.5445 -1.0800 -1.7345 N 0 0 1 0 0 0 8.4609 1.4332 -0.9828 H 0 0 0 0 0 0 7.6582 0.0112 -1.6355 H 0 0 0 0 0 0 7.1982 1.6158 -2.1977 H 0 0 0 0 0 0 6.8077 0.5338 0.6348 H 0 0 0 0 0 0 5.9536 3.2097 -0.5570 H 0 0 0 0 0 0 7.2021 2.9773 0.6428 H 0 0 0 0 0 0 5.0537 3.6975 1.6888 H 0 0 0 0 0 0 5.5570 2.1308 2.2756 H 0 0 0 0 0 0 3.4403 2.6589 0.1366 H 0 0 0 0 0 0 3.1534 2.1045 1.7676 H 0 0 0 0 0 0 4.3804 -0.0260 1.2882 H 0 0 0 0 0 0 5.2436 -0.5048 -0.9664 H 0 0 0 0 0 0 4.7411 1.0698 -1.5387 H 0 0 0 0 0 0 2.9653 -0.6931 -0.6986 H 0 0 0 0 0 0 1.7328 0.4236 1.6869 H 0 0 0 0 0 0 -0.2217 -0.8317 1.1883 H 0 0 0 0 0 0 0.5001 0.7877 -1.2625 H 0 0 0 0 0 0 -0.2033 1.4199 0.1957 H 0 0 0 0 0 0 -1.8325 1.0022 -1.6881 H 0 0 0 0 0 0 -0.9794 -3.1027 -1.6381 H 0 0 0 0 0 0 -1.6238 -2.4564 -0.1467 H 0 0 0 0 0 0 1.0674 -1.7389 -1.3999 H 0 0 0 0 0 0 0.3502 -3.2810 0.9878 H 0 0 0 0 0 0 3.0371 -2.6331 -0.0645 H 0 0 0 0 0 0 2.6912 -3.6114 1.3416 H 0 0 0 0 0 0 1.7932 -1.7304 2.4382 H 0 0 0 0 0 0 -2.3535 0.8935 0.6954 H 0 0 0 0 0 0 -4.1016 -0.5465 -1.1627 H 0 0 0 0 0 0 -4.0234 1.1939 -0.9482 H 0 0 0 0 0 0 -4.7548 -0.8137 1.2418 H 0 0 0 0 0 0 -4.6943 0.9151 1.4572 H 0 0 0 0 0 0 -7.2083 -1.8056 0.2562 H 0 0 0 0 0 0 -9.2792 -0.5168 -0.6073 H 0 0 0 0 0 0 -8.8027 1.9535 -0.8169 H 0 0 0 0 0 0 -2.4853 -1.3031 -2.0371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 18 1 0 0 0 12 26 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 26 61 1 0 0 0 M END > ZINC03815094 > 28 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_7_3_1_30 > 6_R_8_7_5_37 > 9_R_17_8_10_41 > 10_S_9_14_11_42 > 12_R_26_18_11_45 > 14_R_15_13_10_48 > -22.5251 > 6.20443e-05 > 1 $$$$ ZINC03815098 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -4.4350 -1.5726 2.1844 C 0 0 0 0 0 0 -3.3084 -0.5265 2.2060 C 0 0 0 0 0 0 -2.6110 -0.4166 0.8365 C 0 0 1 0 0 0 -3.6427 -0.1106 -0.2718 C 0 0 0 0 0 0 -4.7649 -1.1596 -0.2879 C 0 0 1 0 0 0 -5.4574 -1.2671 1.0788 C 0 0 0 0 0 0 -6.1113 -0.6546 -1.6630 Br 0 0 0 0 0 0 -1.6095 0.6387 0.9350 N 0 0 2 0 0 0 -0.6760 0.6562 -0.1844 C 0 0 2 0 0 0 0.7948 0.7693 0.2628 C 0 0 2 0 0 0 1.2451 -0.3189 1.2525 C 0 0 0 0 0 0 2.7236 -0.1602 1.6572 C 0 0 1 0 0 0 2.6422 2.2543 1.0917 C 0 0 0 0 0 0 1.1367 2.1635 0.8060 C 0 0 1 0 0 0 0.7222 3.1719 -0.1577 N 0 0 2 0 0 0 -0.7055 3.0881 -0.4510 C 0 0 0 0 0 0 -0.9956 1.7874 -1.0443 N 0 0 2 0 0 0 3.5752 -0.5598 0.5540 N 0 0 2 0 0 0 4.9542 -0.7705 0.9792 C 0 0 0 0 0 0 5.8260 -1.1909 -0.2184 C 0 0 2 0 0 0 7.1686 -1.7666 0.2645 C 0 0 0 0 0 0 8.0710 -2.0984 -0.9325 C 0 0 0 0 0 0 8.2213 -0.8777 -1.8551 C 0 0 0 0 0 0 6.9055 -0.4458 -2.3141 N 0 0 2 0 0 0 6.0951 -0.0102 -1.1790 C 0 0 0 0 0 0 3.0520 1.2151 2.0432 N 0 0 1 0 0 0 -4.0116 -2.5657 2.0286 H 0 0 0 0 0 0 -4.9352 -1.5996 3.1531 H 0 0 0 0 0 0 -2.5871 -0.7892 2.9808 H 0 0 0 0 0 0 -3.7269 0.4416 2.4881 H 0 0 0 0 0 0 -2.1155 -1.3663 0.6252 H 0 0 0 0 0 0 -4.0738 0.8789 -0.1113 H 0 0 0 0 0 0 -3.1660 -0.0874 -1.2520 H 0 0 0 0 0 0 -4.3612 -2.1300 -0.5802 H 0 0 0 0 0 0 -6.2250 -2.0416 1.0505 H 0 0 0 0 0 0 -5.9716 -0.3315 1.3044 H 0 0 0 0 0 0 -1.0693 0.4935 1.7763 H 0 0 0 0 0 0 -0.7774 -0.2580 -0.7728 H 0 0 0 0 0 0 1.3898 0.6239 -0.6408 H 0 0 0 0 0 0 1.0729 -1.3092 0.8281 H 0 0 0 0 0 0 0.6361 -0.2701 2.1547 H 0 0 0 0 0 0 2.9177 -0.8357 2.4935 H 0 0 0 0 0 0 3.2085 2.1590 0.1645 H 0 0 0 0 0 0 2.8833 3.2394 1.4937 H 0 0 0 0 0 0 0.5912 2.3240 1.7372 H 0 0 0 0 0 0 1.2355 3.0452 -1.0240 H 0 0 0 0 0 0 -0.9927 3.8718 -1.1537 H 0 0 0 0 0 0 -1.3020 3.2397 0.4512 H 0 0 0 0 0 0 -1.9786 1.7518 -1.2777 H 0 0 0 0 0 0 3.5472 0.1547 -0.1571 H 0 0 0 0 0 0 5.3603 0.1309 1.4418 H 0 0 0 0 0 0 4.9689 -1.5531 1.7390 H 0 0 0 0 0 0 5.3020 -1.9799 -0.7615 H 0 0 0 0 0 0 7.6702 -1.0400 0.9050 H 0 0 0 0 0 0 7.0056 -2.6589 0.8697 H 0 0 0 0 0 0 9.0520 -2.4187 -0.5796 H 0 0 0 0 0 0 7.6565 -2.9395 -1.4900 H 0 0 0 0 0 0 8.7262 -0.0589 -1.3392 H 0 0 0 0 0 0 8.8363 -1.1342 -2.7190 H 0 0 0 0 0 0 6.4409 -1.2186 -2.7712 H 0 0 0 0 0 0 5.1523 0.3847 -1.5591 H 0 0 0 0 0 0 6.5907 0.8106 -0.6575 H 0 0 0 0 0 0 2.6134 1.4168 2.9376 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 26 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 61 1 0 0 0 25 62 1 0 0 0 26 63 1 0 0 0 M END > ZINC03815098 > 29 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_31 > 5_R_7_4_6_34 > 9_S_17_8_10_38 > 10_R_9_14_11_39 > 12_S_26_18_11_42 > 14_S_15_13_10_45 > 20_R_19_25_21_53 > -9.00871 > 7.5571e-05 > 1 $$$$ ZINC03815164 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.2941 2.1889 -1.1164 C 0 0 0 0 0 0 -6.1506 1.8882 -0.1367 C 0 0 2 0 0 0 -5.5224 3.1844 0.4089 C 0 0 0 0 0 0 -4.3756 2.8823 1.3862 C 0 0 0 0 0 0 -3.3066 1.9895 0.7385 C 0 0 0 0 0 0 -3.9288 0.6845 0.2005 C 0 0 1 0 0 0 -5.0711 0.9988 -0.7833 C 0 0 0 0 0 0 -2.9296 -0.1057 -0.5114 N 0 0 2 0 0 0 -2.0665 -0.8772 0.3722 C 0 0 2 0 0 0 -0.8513 -1.4223 -0.4155 C 0 0 1 0 0 0 0.1469 -0.3169 -0.8231 C 0 0 0 0 0 0 2.0252 -1.8829 -0.8870 C 0 0 2 0 0 0 1.1189 -2.9916 -0.3002 C 0 0 0 0 0 0 -0.0900 -2.4278 0.4667 C 0 0 2 0 0 0 -0.9973 -3.4915 0.8915 N 0 0 1 0 0 0 -2.1005 -2.9290 1.6577 C 0 0 0 0 0 0 -2.8630 -2.0040 0.8305 N 0 0 2 0 0 0 2.8225 -1.2508 0.1493 N 0 0 1 0 0 0 3.9313 -0.4834 -0.4150 C 0 0 0 0 0 0 4.8043 0.1054 0.7022 C 0 0 0 0 0 0 5.9310 0.9330 0.1595 C 0 0 0 0 0 0 6.0410 2.3050 0.0908 C 0 0 0 0 0 0 7.2725 2.5491 -0.4977 N 0 0 0 0 0 0 7.8352 1.3654 -0.7513 C 0 0 0 0 0 0 7.0767 0.3433 -0.3792 N 0 0 0 0 0 0 1.2553 -0.8711 -1.6051 N 0 0 1 0 0 0 -6.9379 2.7388 -1.9881 H 0 0 0 0 0 0 -7.7590 1.2687 -1.4716 H 0 0 0 0 0 0 -8.0727 2.7865 -0.6413 H 0 0 0 0 0 0 -6.5748 1.3385 0.7053 H 0 0 0 0 0 0 -6.2815 3.7853 0.9117 H 0 0 0 0 0 0 -5.1475 3.7913 -0.4167 H 0 0 0 0 0 0 -4.7731 2.3875 2.2736 H 0 0 0 0 0 0 -3.9244 3.8139 1.7292 H 0 0 0 0 0 0 -2.5326 1.7760 1.4757 H 0 0 0 0 0 0 -2.8239 2.5399 -0.0702 H 0 0 0 0 0 0 -4.3431 0.1058 1.0287 H 0 0 0 0 0 0 -4.6765 1.4938 -1.6719 H 0 0 0 0 0 0 -5.5223 0.0659 -1.1252 H 0 0 0 0 0 0 -2.3782 0.5193 -1.0824 H 0 0 0 0 0 0 -1.7224 -0.2881 1.2239 H 0 0 0 0 0 0 -1.2085 -1.9272 -1.3154 H 0 0 0 0 0 0 -0.3553 0.4356 -1.4309 H 0 0 0 0 0 0 0.5268 0.2004 0.0585 H 0 0 0 0 0 0 2.7117 -2.3578 -1.5916 H 0 0 0 0 0 0 1.7042 -3.6471 0.3471 H 0 0 0 0 0 0 0.7670 -3.6206 -1.1188 H 0 0 0 0 0 0 0.2780 -1.9158 1.3573 H 0 0 0 0 0 0 -1.3247 -4.0407 0.1099 H 0 0 0 0 0 0 -1.7270 -2.4199 2.5486 H 0 0 0 0 0 0 -2.7541 -3.7330 2.0001 H 0 0 0 0 0 0 -3.2992 -2.4615 0.0442 H 0 0 0 0 0 0 2.2425 -0.6576 0.7204 H 0 0 0 0 0 0 4.5447 -1.1231 -1.0516 H 0 0 0 0 0 0 3.5475 0.3209 -1.0445 H 0 0 0 0 0 0 4.1921 0.7115 1.3700 H 0 0 0 0 0 0 5.2069 -0.7042 1.3123 H 0 0 0 0 0 0 5.3674 3.0912 0.4007 H 0 0 0 0 0 0 7.6803 3.4496 -0.7019 H 0 0 0 0 0 0 8.8060 1.2482 -1.2116 H 0 0 0 0 0 0 0.8876 -1.2947 -2.4482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 26 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 26 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 26 61 1 0 0 0 M END > ZINC03815164 > 30 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_30 > 6_S_8_7_5_37 > 9_S_17_8_10_41 > 10_S_9_14_11_42 > 12_R_26_18_13_45 > 14_S_15_10_13_48 > 29.8674 > 6.51588e-05 > 1 $$$$ ZINC03815076 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.0737 0.0183 1.0368 C 0 0 0 0 0 0 4.7935 0.7447 1.4815 C 0 0 0 0 0 0 3.7808 0.8581 0.3271 C 0 0 1 0 0 0 3.4578 -0.5382 -0.2494 C 0 0 0 0 0 0 4.7406 -1.2553 -0.6960 C 0 0 1 0 0 0 5.7548 -1.3672 0.4529 C 0 0 0 0 0 0 4.2770 -3.0806 -1.3375 Br 0 0 0 0 0 0 2.5798 1.4961 0.8487 N 0 0 1 0 0 0 1.7510 2.0987 -0.1833 C 0 0 1 0 0 0 0.2665 2.1094 0.2473 C 0 0 2 0 0 0 -0.3772 0.7036 0.2754 C 0 0 0 0 0 0 -2.5645 1.5625 -0.2340 C 0 0 2 0 0 0 -2.0093 3.0015 -0.3186 C 0 0 0 0 0 0 -0.5337 2.9717 -0.7473 C 0 0 1 0 0 0 0.0429 4.3125 -0.8027 N 0 0 2 0 0 0 1.4206 4.2281 -1.2613 C 0 0 0 0 0 0 2.1945 3.4798 -0.2816 N 0 0 2 0 0 0 -3.9178 1.6063 0.2832 N 0 0 2 0 0 0 -4.5951 0.3234 0.0998 C 0 0 0 0 0 0 -6.0157 0.3801 0.6785 C 0 0 0 0 0 0 -6.7501 -0.9122 0.4867 C 0 0 0 0 0 0 -6.9735 -1.9246 1.3940 C 0 0 0 0 0 0 -7.6939 -2.8875 0.7043 N 0 0 0 0 0 0 -7.8700 -2.4384 -0.5406 C 0 0 0 0 0 0 -7.3233 -1.2469 -0.7424 N 0 0 0 0 0 0 -1.7745 0.7807 0.7052 N 0 0 2 0 0 0 6.5957 0.6200 0.2917 H 0 0 0 0 0 0 6.7551 -0.0831 1.8823 H 0 0 0 0 0 0 5.0470 1.7385 1.8540 H 0 0 0 0 0 0 4.3497 0.2068 2.3208 H 0 0 0 0 0 0 4.2170 1.4870 -0.4510 H 0 0 0 0 0 0 2.9525 -1.1460 0.5028 H 0 0 0 0 0 0 2.7756 -0.4657 -1.0967 H 0 0 0 0 0 0 5.1884 -0.7262 -1.5386 H 0 0 0 0 0 0 6.6692 -1.8466 0.1007 H 0 0 0 0 0 0 5.3525 -2.0103 1.2371 H 0 0 0 0 0 0 2.0422 0.8384 1.3973 H 0 0 0 0 0 0 1.8553 1.5930 -1.1452 H 0 0 0 0 0 0 0.1935 2.5505 1.2440 H 0 0 0 0 0 0 -0.3167 0.2313 -0.7062 H 0 0 0 0 0 0 0.1612 0.0577 0.9688 H 0 0 0 0 0 0 -2.5487 1.1015 -1.2247 H 0 0 0 0 0 0 -2.5861 3.5832 -1.0391 H 0 0 0 0 0 0 -2.1116 3.5068 0.6433 H 0 0 0 0 0 0 -0.4732 2.5277 -1.7423 H 0 0 0 0 0 0 0.0462 4.7233 0.1216 H 0 0 0 0 0 0 1.4822 3.7696 -2.2506 H 0 0 0 0 0 0 1.8285 5.2368 -1.3452 H 0 0 0 0 0 0 3.1773 3.5074 -0.5142 H 0 0 0 0 0 0 -4.4393 2.3066 -0.2287 H 0 0 0 0 0 0 -4.0380 -0.4762 0.5906 H 0 0 0 0 0 0 -4.6412 0.0743 -0.9617 H 0 0 0 0 0 0 -6.5760 1.1882 0.2078 H 0 0 0 0 0 0 -5.9666 0.6239 1.7402 H 0 0 0 0 0 0 -6.6841 -2.0291 2.4303 H 0 0 0 0 0 0 -8.0266 -3.7698 1.0646 H 0 0 0 0 0 0 -8.4008 -2.9861 -1.3064 H 0 0 0 0 0 0 -1.8435 1.2226 1.6116 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 26 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 26 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 26 58 1 0 0 0 M END > ZINC03815076 > 30 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_31 > 5_R_7_4_6_34 > 9_R_17_8_10_38 > 10_R_9_14_11_39 > 12_R_26_18_13_42 > 14_R_15_10_13_45 > 23.3005 > 0.000102768 > 1 $$$$ ZINC03815354 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.0186 -2.2614 -2.2893 C 0 0 0 0 0 0 0.4266 -1.2519 -1.2990 N 0 0 0 0 0 0 -0.6258 -0.5177 -0.6599 C 0 0 0 0 0 0 -0.2789 0.4549 0.2895 C 0 0 0 0 0 0 1.1279 0.6746 0.5841 C 0 0 0 0 0 0 2.0939 -0.0338 -0.0331 C 0 0 0 0 0 0 1.7538 -1.0588 -1.0318 C 0 0 0 0 0 0 2.6324 -1.7129 -1.6003 O 0 0 0 0 0 0 3.5047 0.2232 0.2978 C 0 0 0 0 0 0 4.2460 1.1687 -0.4493 C 0 0 0 0 0 0 5.6083 1.3783 -0.1590 C 0 0 0 0 0 0 6.2372 0.6441 0.8648 C 0 0 0 0 0 0 5.5025 -0.3053 1.6007 C 0 0 0 0 0 0 4.1397 -0.5228 1.3186 C 0 0 0 0 0 0 3.2709 -1.6970 2.2444 Cl 0 0 0 0 0 0 3.5089 2.0900 -1.7139 Cl 0 0 0 0 0 0 -1.3253 1.1599 0.9016 C 0 0 0 0 0 0 -2.6075 0.9200 0.5935 N 0 0 0 0 0 0 -2.8284 -0.0137 -0.3134 C 0 0 0 0 0 0 -1.9288 -0.7386 -0.9457 N 0 0 0 0 0 0 -4.1216 -0.3034 -0.6484 N 0 0 0 0 0 0 -5.3103 0.0589 -0.1285 C 0 0 0 0 0 0 -5.5898 1.3844 0.2638 C 0 0 0 0 0 0 -6.8593 1.6808 0.7879 C 0 0 0 0 0 0 -7.7990 0.6431 0.9012 C 0 0 0 0 0 0 -7.5451 -0.6248 0.5265 N 0 0 0 0 0 0 -6.3268 -0.9028 0.0266 C 0 0 0 0 0 0 -0.5657 -1.7888 -3.0792 H 0 0 0 0 0 0 0.8405 -2.7905 -2.7725 H 0 0 0 0 0 0 -0.6113 -3.0122 -1.8118 H 0 0 0 0 0 0 1.3802 1.4274 1.3177 H 0 0 0 0 0 0 6.1717 2.1029 -0.7291 H 0 0 0 0 0 0 7.2833 0.8051 1.0818 H 0 0 0 0 0 0 5.9845 -0.8743 2.3826 H 0 0 0 0 0 0 -1.1334 1.9222 1.6423 H 0 0 0 0 0 0 -4.1520 -1.1123 -1.2482 H 0 0 0 0 0 0 -4.8549 2.1690 0.1595 H 0 0 0 0 0 0 -7.1072 2.6844 1.0980 H 0 0 0 0 0 0 -8.7836 0.8375 1.3003 H 0 0 0 0 0 0 -6.1605 -1.9307 -0.2620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 M END > ZINC03815354 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -140.094 > 0.000129292 > 1 $$$$ ZINC00838734 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.0214 2.2509 2.2515 C 0 0 0 0 0 0 -0.4054 1.2454 1.2650 N 0 0 0 0 0 0 0.6346 0.5139 0.6028 C 0 0 0 0 0 0 0.2695 -0.4549 -0.3429 C 0 0 0 0 0 0 -1.1426 -0.6742 -0.6112 C 0 0 0 0 0 0 -2.0968 0.0319 0.0268 C 0 0 0 0 0 0 -1.7375 1.0537 1.0222 C 0 0 0 0 0 0 -2.6050 1.7066 1.6089 O 0 0 0 0 0 0 -3.5136 -0.2242 -0.2779 C 0 0 0 0 0 0 -4.1675 0.5243 -1.2847 C 0 0 0 0 0 0 -5.5353 0.3075 -1.5419 C 0 0 0 0 0 0 -6.2562 -0.6437 -0.7947 C 0 0 0 0 0 0 -5.6084 -1.3803 0.2155 C 0 0 0 0 0 0 -4.2409 -1.1713 0.4808 C 0 0 0 0 0 0 -3.4806 -2.0954 1.7295 Cl 0 0 0 0 0 0 -3.3164 1.7011 -2.2237 Cl 0 0 0 0 0 0 1.3039 -1.1570 -0.9776 C 0 0 0 0 0 0 2.5909 -0.9170 -0.6936 N 0 0 0 0 0 0 2.8358 0.0137 0.2120 C 0 0 0 0 0 0 1.9426 0.7347 0.8642 N 0 0 0 0 0 0 4.1375 0.3082 0.5314 N 0 0 0 0 0 0 5.3451 -0.0682 0.0646 C 0 0 0 0 0 0 5.6135 -1.3933 -0.3472 C 0 0 0 0 0 0 6.8953 -1.7521 -0.8078 C 0 0 0 0 0 0 7.9229 -0.7913 -0.8546 C 0 0 0 0 0 0 7.6662 0.5284 -0.4374 C 0 0 0 0 0 0 6.3840 0.8867 0.0232 C 0 0 0 0 0 0 -0.7911 2.7750 2.7554 H 0 0 0 0 0 0 0.6388 3.0057 1.7641 H 0 0 0 0 0 0 0.6240 1.7758 3.0260 H 0 0 0 0 0 0 -1.4085 -1.4246 -1.3423 H 0 0 0 0 0 0 -6.0318 0.8783 -2.3133 H 0 0 0 0 0 0 -7.3062 -0.8043 -0.9925 H 0 0 0 0 0 0 -6.1610 -2.1062 0.7943 H 0 0 0 0 0 0 1.0982 -1.9168 -1.7172 H 0 0 0 0 0 0 4.1674 1.0998 1.1504 H 0 0 0 0 0 0 4.8394 -2.1459 -0.3121 H 0 0 0 0 0 0 7.0872 -2.7668 -1.1239 H 0 0 0 0 0 0 8.9061 -1.0668 -1.2086 H 0 0 0 0 0 0 8.4530 1.2677 -0.4707 H 0 0 0 0 0 0 6.2071 1.9050 0.3371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC00838734 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -89.7983 > 0.000162101 > 1 $$$$ ZINC00601820 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.0016 2.2673 2.2381 C 0 0 0 0 0 0 -0.4235 1.2571 1.2542 N 0 0 0 0 0 0 0.6199 0.5332 0.5893 C 0 0 0 0 0 0 0.2601 -0.4394 -0.3540 C 0 0 0 0 0 0 -1.1512 -0.6704 -0.6172 C 0 0 0 0 0 0 -2.1090 0.0285 0.0232 C 0 0 0 0 0 0 -1.7549 1.0542 1.0163 C 0 0 0 0 0 0 -2.6254 1.7007 1.6054 O 0 0 0 0 0 0 -3.5247 -0.2396 -0.2765 C 0 0 0 0 0 0 -4.1879 0.5023 -1.2822 C 0 0 0 0 0 0 -5.5547 0.2741 -1.5346 C 0 0 0 0 0 0 -6.2654 -0.6819 -0.7838 C 0 0 0 0 0 0 -5.6083 -1.4120 0.2252 C 0 0 0 0 0 0 -4.2418 -1.1916 0.4858 C 0 0 0 0 0 0 -3.4696 -2.1077 1.7330 Cl 0 0 0 0 0 0 -3.3491 1.6847 -2.2253 Cl 0 0 0 0 0 0 1.2972 -1.1343 -0.9916 C 0 0 0 0 0 0 2.5836 -0.8831 -0.7123 N 0 0 0 0 0 0 2.8271 0.0506 0.1917 C 0 0 0 0 0 0 1.9276 0.7643 0.8459 N 0 0 0 0 0 0 4.1292 0.3571 0.5112 N 0 0 0 0 0 0 5.3544 -0.0096 0.0754 C 0 0 0 0 0 0 5.6498 -1.3021 -0.4002 C 0 0 0 0 0 0 6.9604 -1.5979 -0.8115 C 0 0 0 0 0 0 7.9666 -0.7048 -0.7623 N 0 0 0 0 0 0 7.6899 0.5270 -0.2970 C 0 0 0 0 0 0 6.4106 0.9201 0.1369 C 0 0 0 0 0 0 -0.8167 2.7863 2.7431 H 0 0 0 0 0 0 0.6088 3.0261 1.7481 H 0 0 0 0 0 0 0.6062 1.7980 3.0120 H 0 0 0 0 0 0 -1.4138 -1.4238 -1.3467 H 0 0 0 0 0 0 -6.0585 0.8397 -2.3052 H 0 0 0 0 0 0 -7.3148 -0.8513 -0.9780 H 0 0 0 0 0 0 -6.1532 -2.1416 0.8067 H 0 0 0 0 0 0 1.0949 -1.8966 -1.7296 H 0 0 0 0 0 0 4.1464 1.1416 1.1387 H 0 0 0 0 0 0 4.8866 -2.0638 -0.4610 H 0 0 0 0 0 0 7.2080 -2.5803 -1.1856 H 0 0 0 0 0 0 8.5150 1.2232 -0.2662 H 0 0 0 0 0 0 6.2619 1.9267 0.4972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC00601820 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -109.95 > 4.70239e-05 > 1 $$$$ ZINC03815288 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.3787 -2.7852 1.7649 C 0 0 0 0 0 0 0.7369 -1.5750 1.0076 N 0 0 0 0 0 0 -0.3500 -0.7746 0.5250 C 0 0 0 0 0 0 -0.0512 0.3880 -0.1999 C 0 0 0 0 0 0 1.3431 0.7294 -0.4312 C 0 0 0 0 0 0 2.3427 -0.0452 0.0344 C 0 0 0 0 0 0 2.0531 -1.2689 0.7976 C 0 0 0 0 0 0 2.9625 -1.9842 1.2270 O 0 0 0 0 0 0 3.7392 0.3405 -0.2244 C 0 0 0 0 0 0 4.4084 -0.1509 -1.3700 C 0 0 0 0 0 0 5.7588 0.1839 -1.5898 C 0 0 0 0 0 0 6.4476 0.9970 -0.6694 C 0 0 0 0 0 0 5.7850 1.4764 0.4769 C 0 0 0 0 0 0 4.4347 1.1477 0.7063 C 0 0 0 0 0 0 3.6552 1.7556 2.1254 Cl 0 0 0 0 0 0 3.5963 -1.1514 -2.5234 Cl 0 0 0 0 0 0 -1.1304 1.1548 -0.6612 C 0 0 0 0 0 0 -2.3992 0.7974 -0.4193 N 0 0 0 0 0 0 -2.5798 -0.3152 0.2711 C 0 0 0 0 0 0 -1.6406 -1.1103 0.7479 N 0 0 0 0 0 0 -3.8595 -0.7359 0.5341 N 0 0 0 0 0 0 -5.0940 -0.3386 0.1592 C 0 0 0 0 0 0 -6.0859 -1.3212 -0.0494 C 0 0 0 0 0 0 -7.3922 -0.9489 -0.4224 C 0 0 0 0 0 0 -7.7204 0.4102 -0.5845 C 0 0 0 0 0 0 -6.7426 1.3986 -0.3712 C 0 0 0 0 0 0 -5.4354 1.0258 0.0042 C 0 0 0 0 0 0 -7.0721 2.7134 -0.5283 O 0 0 0 0 0 0 -0.2182 -3.4485 1.1385 H 0 0 0 0 0 0 1.2254 -3.3654 2.1327 H 0 0 0 0 0 0 -0.2236 -2.5133 2.6320 H 0 0 0 0 0 0 1.5583 1.6284 -0.9917 H 0 0 0 0 0 0 6.2670 -0.1902 -2.4669 H 0 0 0 0 0 0 7.4846 1.2483 -0.8397 H 0 0 0 0 0 0 6.3134 2.0954 1.1876 H 0 0 0 0 0 0 -0.9759 2.0623 -1.2262 H 0 0 0 0 0 0 -3.8368 -1.6387 0.9770 H 0 0 0 0 0 0 -5.8548 -2.3702 0.0671 H 0 0 0 0 0 0 -8.1444 -1.7063 -0.5855 H 0 0 0 0 0 0 -8.7223 0.6958 -0.8715 H 0 0 0 0 0 0 -4.6913 1.7887 0.1765 H 0 0 0 0 0 0 -6.3418 3.2995 -0.4019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 33 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 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC03815288 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -86.7134 > 9.52222e-05 > 1 $$$$ ZINC03815350 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.0961 -3.8610 0.4472 C 0 0 0 0 0 0 0.0553 -2.7172 1.4652 C 0 0 0 0 0 0 0.4365 -1.4445 0.8174 N 0 0 0 0 0 0 -0.6136 -0.5520 0.4061 C 0 0 0 0 0 0 -0.2559 0.6656 -0.1924 C 0 0 0 0 0 0 1.1534 0.9704 -0.3755 C 0 0 0 0 0 0 2.1146 0.1090 0.0097 C 0 0 0 0 0 0 1.7665 -1.1748 0.6361 C 0 0 0 0 0 0 2.6416 -1.9747 0.9809 O 0 0 0 0 0 0 3.5284 0.4586 -0.2010 C 0 0 0 0 0 0 4.1851 0.0642 -1.3904 C 0 0 0 0 0 0 5.5505 0.3611 -1.5682 C 0 0 0 0 0 0 6.2662 1.0397 -0.5632 C 0 0 0 0 0 0 5.6157 1.4215 0.6259 C 0 0 0 0 0 0 4.2506 1.1295 0.8139 C 0 0 0 0 0 0 3.4866 1.6137 2.2879 Cl 0 0 0 0 0 0 3.3400 -0.7710 -2.6471 Cl 0 0 0 0 0 0 -1.2926 1.5215 -0.5900 C 0 0 0 0 0 0 -2.5793 1.1953 -0.4086 N 0 0 0 0 0 0 -2.8230 0.0279 0.1611 C 0 0 0 0 0 0 -1.9235 -0.8499 0.5685 N 0 0 0 0 0 0 -4.1251 -0.3665 0.3623 N 0 0 0 0 0 0 -5.3499 0.1124 0.0527 C 0 0 0 0 0 0 -5.6497 1.4876 -0.0032 C 0 0 0 0 0 0 -6.9596 1.8912 -0.3120 C 0 0 0 0 0 0 -7.9613 1.0230 -0.5471 N 0 0 0 0 0 0 -7.6805 -0.2913 -0.4824 C 0 0 0 0 0 0 -6.4014 -0.7946 -0.1824 C 0 0 0 0 0 0 0.8398 -4.0492 -0.0805 H 0 0 0 0 0 0 -0.3842 -4.7869 0.9456 H 0 0 0 0 0 0 -0.8620 -3.6323 -0.2946 H 0 0 0 0 0 0 0.7847 -3.0009 2.2260 H 0 0 0 0 0 0 -0.8733 -2.6001 2.0239 H 0 0 0 0 0 0 1.4120 1.9138 -0.8356 H 0 0 0 0 0 0 6.0492 0.0615 -2.4787 H 0 0 0 0 0 0 7.3144 1.2622 -0.7019 H 0 0 0 0 0 0 6.1646 1.9366 1.4011 H 0 0 0 0 0 0 -1.0893 2.4733 -1.0584 H 0 0 0 0 0 0 -4.1411 -1.3069 0.7158 H 0 0 0 0 0 0 -4.8902 2.2335 0.1788 H 0 0 0 0 0 0 -7.2105 2.9402 -0.3665 H 0 0 0 0 0 0 -8.5020 -0.9660 -0.6733 H 0 0 0 0 0 0 -6.2491 -1.8628 -0.1490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC03815350 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -98.4689 > 9.12812e-05 > 1 $$$$ ZINC03815309 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.8121 -3.0890 -1.0284 C 0 0 0 0 0 0 1.1764 -1.7307 -0.5937 N 0 0 0 0 0 0 0.0946 -0.8187 -0.3631 C 0 0 0 0 0 0 0.3998 0.4862 0.0499 C 0 0 0 0 0 0 1.7947 0.8562 0.2270 C 0 0 0 0 0 0 2.7892 -0.0257 0.0046 C 0 0 0 0 0 0 2.4929 -1.4001 -0.4279 C 0 0 0 0 0 0 3.3974 -2.2151 -0.6299 O 0 0 0 0 0 0 4.1865 0.3938 0.1979 C 0 0 0 0 0 0 4.9242 0.9202 -0.8886 C 0 0 0 0 0 0 6.2747 1.2782 -0.7103 C 0 0 0 0 0 0 6.8959 1.1051 0.5415 C 0 0 0 0 0 0 6.1652 0.5701 1.6197 C 0 0 0 0 0 0 4.8141 0.2088 1.4523 C 0 0 0 0 0 0 3.9501 -0.4453 2.8002 Cl 0 0 0 0 0 0 4.1966 1.1477 -2.4409 Cl 0 0 0 0 0 0 -0.6745 1.3599 0.2697 C 0 0 0 0 0 0 -1.9433 0.9687 0.0918 N 0 0 0 0 0 0 -2.1307 -0.2792 -0.2999 C 0 0 0 0 0 0 -1.1967 -1.1832 -0.5302 N 0 0 0 0 0 0 -3.4120 -0.7348 -0.4849 N 0 0 0 0 0 0 -4.6441 -0.2306 -0.2735 C 0 0 0 0 0 0 -4.9561 1.1233 -0.5221 C 0 0 0 0 0 0 -6.2619 1.6037 -0.3090 C 0 0 0 0 0 0 -7.2815 0.7470 0.1482 C 0 0 0 0 0 0 -6.9702 -0.6138 0.3885 C 0 0 0 0 0 0 -5.6638 -1.0951 0.1751 C 0 0 0 0 0 0 -8.5288 1.3024 0.3293 O 0 0 0 0 0 0 -9.5736 0.4646 0.8012 C 0 0 0 0 0 0 0.2272 -3.0384 -1.9472 H 0 0 0 0 0 0 1.6558 -3.7515 -1.2232 H 0 0 0 0 0 0 0.1959 -3.5663 -0.2662 H 0 0 0 0 0 0 2.0144 1.8658 0.5448 H 0 0 0 0 0 0 6.8352 1.6827 -1.5408 H 0 0 0 0 0 0 7.9332 1.3775 0.6730 H 0 0 0 0 0 0 6.6415 0.4306 2.5794 H 0 0 0 0 0 0 -0.5157 2.3792 0.5897 H 0 0 0 0 0 0 -3.3992 -1.7213 -0.6785 H 0 0 0 0 0 0 -4.1989 1.8057 -0.8792 H 0 0 0 0 0 0 -6.4846 2.6429 -0.4995 H 0 0 0 0 0 0 -7.7159 -1.3107 0.7374 H 0 0 0 0 0 0 -5.4539 -2.1369 0.3681 H 0 0 0 0 0 0 -9.7760 -0.3505 0.1052 H 0 0 0 0 0 0 -9.3412 0.0527 1.7842 H 0 0 0 0 0 0 -10.4880 1.0499 0.8975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03815309 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -92.7365 > 0.000215967 > 1 $$$$ ZINC03815223 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.5961 2.0444 -2.3930 C 0 0 0 0 0 0 1.0483 1.1118 -1.3480 N 0 0 0 0 0 0 0.0297 0.3665 -0.6682 C 0 0 0 0 0 0 0.4193 -0.5339 0.3338 C 0 0 0 0 0 0 1.8340 -0.6716 0.6397 C 0 0 0 0 0 0 2.7677 0.0448 -0.0169 C 0 0 0 0 0 0 2.3825 0.9952 -1.0716 C 0 0 0 0 0 0 3.2313 1.6559 -1.6768 O 0 0 0 0 0 0 4.1881 -0.1279 0.3270 C 0 0 0 0 0 0 4.7860 0.7029 1.3037 C 0 0 0 0 0 0 6.1567 0.5647 1.5971 C 0 0 0 0 0 0 6.9359 -0.3898 0.9155 C 0 0 0 0 0 0 6.3436 -1.2087 -0.0649 C 0 0 0 0 0 0 4.9738 -1.0788 -0.3660 C 0 0 0 0 0 0 4.2828 -2.1027 -1.5764 Cl 0 0 0 0 0 0 3.8623 1.8865 2.1623 Cl 0 0 0 0 0 0 -0.5946 -1.2510 0.9845 C 0 0 0 0 0 0 -1.8851 -1.0881 0.6639 N 0 0 0 0 0 0 -2.1535 -0.2176 -0.2936 C 0 0 0 0 0 0 -1.2812 0.5103 -0.9657 N 0 0 0 0 0 0 -3.4606 -0.0029 -0.6525 N 0 0 0 0 0 0 -4.6601 -0.4096 -0.1865 C 0 0 0 0 0 0 -4.8738 -1.7202 0.2928 C 0 0 0 0 0 0 -6.1460 -2.1102 0.7499 C 0 0 0 0 0 0 -7.2189 -1.1992 0.7264 C 0 0 0 0 0 0 -7.0256 0.1169 0.2394 C 0 0 0 0 0 0 -5.7449 0.4934 -0.2151 C 0 0 0 0 0 0 -8.0162 1.0731 0.1750 O 0 0 0 0 0 0 -9.3134 0.7265 0.6372 C 0 0 0 0 0 0 -0.0726 2.7880 -1.9588 H 0 0 0 0 0 0 1.3932 2.5866 -2.9023 H 0 0 0 0 0 0 0.0397 1.5010 -3.1570 H 0 0 0 0 0 0 2.1190 -1.3696 1.4143 H 0 0 0 0 0 0 6.6103 1.1985 2.3454 H 0 0 0 0 0 0 7.9879 -0.4900 1.1408 H 0 0 0 0 0 0 6.9410 -1.9375 -0.5936 H 0 0 0 0 0 0 -0.3695 -1.9612 1.7665 H 0 0 0 0 0 0 -3.5144 0.7565 -1.3097 H 0 0 0 0 0 0 -4.0654 -2.4367 0.3128 H 0 0 0 0 0 0 -6.2974 -3.1138 1.1186 H 0 0 0 0 0 0 -8.1793 -1.5358 1.0854 H 0 0 0 0 0 0 -5.6065 1.4993 -0.5831 H 0 0 0 0 0 0 -9.9760 1.5848 0.5260 H 0 0 0 0 0 0 -9.3009 0.4547 1.6936 H 0 0 0 0 0 0 -9.7373 -0.0941 0.0569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03815223 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -84.3563 > 6.99153e-05 > 1 $$$$ ZINC02047503 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.5534 2.0380 2.3765 C 0 0 0 0 0 0 -1.0169 1.1111 1.3313 N 0 0 0 0 0 0 -0.0058 0.3712 0.6346 C 0 0 0 0 0 0 -0.4067 -0.5253 -0.3663 C 0 0 0 0 0 0 -1.8250 -0.6641 -0.6547 C 0 0 0 0 0 0 -2.7513 0.0491 0.0157 C 0 0 0 0 0 0 -2.3540 0.9971 1.0681 C 0 0 0 0 0 0 -3.1954 1.6588 1.6824 O 0 0 0 0 0 0 -4.1756 -0.1235 -0.3118 C 0 0 0 0 0 0 -4.7843 0.7065 -1.2825 C 0 0 0 0 0 0 -6.1582 0.5681 -1.5603 C 0 0 0 0 0 0 -6.9298 -0.3856 -0.8690 C 0 0 0 0 0 0 -6.3267 -1.2035 0.1056 C 0 0 0 0 0 0 -4.9535 -1.0734 0.3911 C 0 0 0 0 0 0 -4.2491 -2.0961 1.5948 Cl 0 0 0 0 0 0 -3.8703 1.8894 -2.1523 Cl 0 0 0 0 0 0 0.6000 -1.2369 -1.0342 C 0 0 0 0 0 0 1.8941 -1.0714 -0.7306 N 0 0 0 0 0 0 2.1734 -0.2060 0.2281 C 0 0 0 0 0 0 1.3088 0.5179 0.9147 N 0 0 0 0 0 0 3.4847 0.0104 0.5697 N 0 0 0 0 0 0 4.6759 -0.4001 0.0893 C 0 0 0 0 0 0 4.8857 -1.7206 -0.3665 C 0 0 0 0 0 0 6.1507 -2.1180 -0.8392 C 0 0 0 0 0 0 7.2178 -1.2004 -0.8553 C 0 0 0 0 0 0 7.0241 0.1185 -0.3944 C 0 0 0 0 0 0 5.7540 0.5110 0.0780 C 0 0 0 0 0 0 8.1668 1.1178 -0.4190 C 0 0 0 0 0 0 9.4130 0.5432 -0.0818 O 0 0 0 0 0 0 -1.3463 2.5571 2.9155 H 0 0 0 0 0 0 0.0893 2.7993 1.9341 H 0 0 0 0 0 0 0.0334 1.4955 3.1181 H 0 0 0 0 0 0 -2.1187 -1.3601 -1.4278 H 0 0 0 0 0 0 -6.6202 1.2011 -2.3041 H 0 0 0 0 0 0 -7.9843 -0.4860 -1.0824 H 0 0 0 0 0 0 -6.9181 -1.9317 0.6417 H 0 0 0 0 0 0 0.3662 -1.9435 -1.8169 H 0 0 0 0 0 0 3.5472 0.7606 1.2358 H 0 0 0 0 0 0 4.0796 -2.4396 -0.3549 H 0 0 0 0 0 0 6.3020 -3.1291 -1.1870 H 0 0 0 0 0 0 8.1890 -1.5089 -1.2157 H 0 0 0 0 0 0 5.6110 1.5231 0.4264 H 0 0 0 0 0 0 8.2308 1.5517 -1.4176 H 0 0 0 0 0 0 7.9610 1.9349 0.2739 H 0 0 0 0 0 0 10.0757 1.2163 -0.1074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02047503 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -92.3814 > 9.7476e-05 > 1 $$$$ ZINC03815370 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.1340 2.4138 1.7881 C 0 0 0 0 0 0 0.6895 1.2976 1.0059 N 0 0 0 0 0 0 -0.2500 0.3463 0.4888 C 0 0 0 0 0 0 0.2387 -0.7329 -0.2613 C 0 0 0 0 0 0 1.6718 -0.8401 -0.4820 C 0 0 0 0 0 0 2.5295 0.0718 0.0168 C 0 0 0 0 0 0 2.0396 1.2125 0.8061 C 0 0 0 0 0 0 2.8185 2.0529 1.2649 O 0 0 0 0 0 0 3.9721 -0.0776 -0.2326 C 0 0 0 0 0 0 4.7804 -0.7836 0.6893 C 0 0 0 0 0 0 6.1681 -0.8851 0.4700 C 0 0 0 0 0 0 6.7550 -0.2788 -0.6573 C 0 0 0 0 0 0 5.9524 0.4338 -1.5687 C 0 0 0 0 0 0 4.5637 0.5415 -1.3589 C 0 0 0 0 0 0 3.6117 1.4250 -2.5009 Cl 0 0 0 0 0 0 4.0970 -1.5420 2.0853 Cl 0 0 0 0 0 0 -0.6998 -1.6492 -0.7562 C 0 0 0 0 0 0 -2.0113 -1.5052 -0.5243 N 0 0 0 0 0 0 -2.3763 -0.4558 0.1925 C 0 0 0 0 0 0 -1.5789 0.4644 0.7032 N 0 0 0 0 0 0 -3.7059 -0.2590 0.4541 N 0 0 0 0 0 0 -4.8682 -0.7749 0.0112 C 0 0 0 0 0 0 -5.0167 -2.1344 -0.3431 C 0 0 0 0 0 0 -6.2596 -2.6209 -0.7872 C 0 0 0 0 0 0 -7.3628 -1.7529 -0.8715 C 0 0 0 0 0 0 -7.2247 -0.4001 -0.5066 C 0 0 0 0 0 0 -5.9765 0.1003 -0.0575 C 0 0 0 0 0 0 -5.7666 1.4103 0.3301 O 0 0 0 0 0 0 -6.8525 2.3203 0.2390 C 0 0 0 0 0 0 -0.4225 2.0252 2.6414 H 0 0 0 0 0 0 0.8723 3.1143 2.1790 H 0 0 0 0 0 0 -0.5589 2.9866 1.1714 H 0 0 0 0 0 0 2.0334 -1.6777 -1.0618 H 0 0 0 0 0 0 6.7828 -1.4272 1.1740 H 0 0 0 0 0 0 7.8204 -0.3558 -0.8198 H 0 0 0 0 0 0 6.4014 0.9051 -2.4311 H 0 0 0 0 0 0 -0.3969 -2.5046 -1.3420 H 0 0 0 0 0 0 -3.8579 0.6427 0.8790 H 0 0 0 0 0 0 -4.1812 -2.8152 -0.2756 H 0 0 0 0 0 0 -6.3634 -3.6608 -1.0606 H 0 0 0 0 0 0 -8.3179 -2.1260 -1.2122 H 0 0 0 0 0 0 -8.0948 0.2334 -0.5776 H 0 0 0 0 0 0 -6.5223 3.3073 0.5627 H 0 0 0 0 0 0 -7.2102 2.4132 -0.7874 H 0 0 0 0 0 0 -7.6786 2.0213 0.8855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03815370 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -97.4846 > 5.77013e-05 > 1 $$$$ ZINC03815299 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0412 -2.9591 1.7557 C 0 0 0 0 0 0 1.3013 -1.7351 0.9809 N 0 0 0 0 0 0 0.1545 -1.0472 0.4620 C 0 0 0 0 0 0 0.3634 0.1268 -0.2761 C 0 0 0 0 0 0 1.7242 0.5951 -0.4814 C 0 0 0 0 0 0 2.7808 -0.0785 0.0139 C 0 0 0 0 0 0 2.5885 -1.3194 0.7800 C 0 0 0 0 0 0 3.5530 -1.9557 1.2164 O 0 0 0 0 0 0 4.1407 0.4308 -0.2256 C 0 0 0 0 0 0 4.8534 0.0312 -1.3808 C 0 0 0 0 0 0 6.1692 0.4902 -1.5861 C 0 0 0 0 0 0 6.7821 1.3357 -0.6417 C 0 0 0 0 0 0 6.0783 1.7216 0.5151 C 0 0 0 0 0 0 4.7621 1.2686 0.7305 C 0 0 0 0 0 0 3.9349 1.7638 2.1659 Cl 0 0 0 0 0 0 4.1405 -1.0112 -2.5622 Cl 0 0 0 0 0 0 -0.7726 0.7786 -0.7794 C 0 0 0 0 0 0 -1.9998 0.2942 -0.5699 N 0 0 0 0 0 0 -2.1015 -0.8038 0.1538 C 0 0 0 0 0 0 -1.1013 -1.5052 0.6617 N 0 0 0 0 0 0 -3.3457 -1.3231 0.4021 N 0 0 0 0 0 0 -4.6049 -0.9558 0.0853 C 0 0 0 0 0 0 -5.5329 -1.9596 -0.2653 C 0 0 0 0 0 0 -6.8651 -1.6222 -0.5699 C 0 0 0 0 0 0 -7.2795 -0.2779 -0.5127 C 0 0 0 0 0 0 -6.3676 0.7376 -0.1517 C 0 0 0 0 0 0 -5.0308 0.3899 0.1429 C 0 0 0 0 0 0 -6.8186 2.1703 -0.0748 C 0 0 0 0 0 0 -8.0075 2.4387 -0.3609 O 0 0 0 0 0 0 -5.9975 3.0455 0.2796 O 0 5 0 0 0 0 0.5763 -3.7072 1.1135 H 0 0 0 0 0 0 1.9237 -3.4148 2.2048 H 0 0 0 0 0 0 0.3484 -2.7417 2.5693 H 0 0 0 0 0 0 1.8631 1.5060 -1.0465 H 0 0 0 0 0 0 6.7088 0.1866 -2.4714 H 0 0 0 0 0 0 7.7922 1.6837 -0.8017 H 0 0 0 0 0 0 6.5475 2.3651 1.2450 H 0 0 0 0 0 0 -0.6941 1.6848 -1.3619 H 0 0 0 0 0 0 -3.2800 -2.2190 0.8476 H 0 0 0 0 0 0 -5.2309 -2.9946 -0.3115 H 0 0 0 0 0 0 -7.5729 -2.3888 -0.8445 H 0 0 0 0 0 0 -8.3013 -0.0072 -0.7399 H 0 0 0 0 0 0 -4.3441 1.1775 0.4195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03815299 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > -98.3305 > 5.78517e-05 > 1 $$$$ ZINC03815128 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -2.6316 -2.7634 -0.5832 C 0 0 0 0 0 0 -1.7580 -1.7397 0.1611 C 0 0 0 0 0 0 -2.1759 -0.2961 -0.1746 C 0 0 1 0 0 0 -3.6732 -0.0800 0.1383 C 0 0 0 0 0 0 -4.5410 -1.1026 -0.6101 C 0 0 1 0 0 0 -4.1237 -2.5450 -0.2848 C 0 0 0 0 0 0 -6.4429 -0.8445 -0.0889 Br 0 0 0 0 0 0 -1.3491 0.6056 0.6180 N 0 0 1 0 0 0 -1.2911 1.9515 0.0613 C 0 0 2 0 0 0 0.0544 2.2691 -0.6372 C 0 0 2 0 0 0 0.4381 1.2698 -1.7516 C 0 0 0 0 0 0 2.8370 1.7512 -1.4456 C 0 0 1 0 0 0 2.5047 2.7465 -0.3126 C 0 0 0 0 0 0 1.1836 2.4004 0.3953 C 0 0 1 0 0 0 0.8288 3.4186 1.3799 N 0 0 2 0 0 0 -0.3797 3.0135 2.0861 C 0 0 0 0 0 0 -1.5034 2.8826 1.1601 N 0 0 1 0 0 0 3.1606 0.4521 -0.8748 N 0 0 2 0 0 0 3.7759 -0.4539 -1.8415 C 0 0 0 0 0 0 4.3959 -1.6141 -1.0504 C 0 0 0 0 0 0 6.6157 -0.6637 -0.4245 C 0 0 0 0 0 0 7.3855 0.0094 0.7262 C 0 0 0 0 0 0 7.4164 -0.8773 1.8371 O 0 0 0 0 0 0 6.1225 -1.1741 2.3463 C 0 0 0 0 0 0 5.3068 -1.8843 1.2503 C 0 0 0 0 0 0 1.7185 1.6313 -2.3710 N 0 0 1 0 0 0 5.2533 -1.0536 0.0212 N 0 3 2 0 0 0 -2.3436 -3.7761 -0.2989 H 0 0 0 0 0 0 -2.4586 -2.6837 -1.6571 H 0 0 0 0 0 0 -1.8417 -1.9138 1.2352 H 0 0 0 0 0 0 -0.7104 -1.8971 -0.0968 H 0 0 0 0 0 0 -1.9958 -0.1261 -1.2373 H 0 0 0 0 0 0 -3.9908 0.9276 -0.1322 H 0 0 0 0 0 0 -3.8504 -0.1787 1.2106 H 0 0 0 0 0 0 -4.4822 -0.9281 -1.6855 H 0 0 0 0 0 0 -4.3213 -2.7554 0.7675 H 0 0 0 0 0 0 -4.7303 -3.2484 -0.8571 H 0 0 0 0 0 0 -1.7717 0.6919 1.5332 H 0 0 0 0 0 0 -2.1077 2.1036 -0.6471 H 0 0 0 0 0 0 -0.0645 3.2391 -1.1245 H 0 0 0 0 0 0 -0.3375 1.2665 -2.5182 H 0 0 0 0 0 0 0.4874 0.2562 -1.3536 H 0 0 0 0 0 0 3.7017 2.1371 -1.9901 H 0 0 0 0 0 0 2.4349 3.7478 -0.7412 H 0 0 0 0 0 0 3.3203 2.7885 0.4104 H 0 0 0 0 0 0 1.3007 1.4482 0.9141 H 0 0 0 0 0 0 0.7277 4.3316 0.9582 H 0 0 0 0 0 0 -0.6238 3.7555 2.8484 H 0 0 0 0 0 0 -0.2086 2.0706 2.6092 H 0 0 0 0 0 0 -1.7718 3.7923 0.8048 H 0 0 0 0 0 0 2.2850 0.0792 -0.5173 H 0 0 0 0 0 0 3.0341 -0.8183 -2.5550 H 0 0 0 0 0 0 4.5443 0.0660 -2.4166 H 0 0 0 0 0 0 3.5909 -2.2115 -0.6176 H 0 0 0 0 0 0 4.9620 -2.2837 -1.7009 H 0 0 0 0 0 0 7.1610 -1.5461 -0.7650 H 0 0 0 0 0 0 6.5590 0.0210 -1.2717 H 0 0 0 0 0 0 8.4085 0.2299 0.4188 H 0 0 0 0 0 0 6.9262 0.9584 1.0089 H 0 0 0 0 0 0 6.2235 -1.8188 3.2203 H 0 0 0 0 0 0 5.6268 -0.2606 2.6802 H 0 0 0 0 0 0 4.2978 -2.0789 1.6182 H 0 0 0 0 0 0 5.7561 -2.8529 1.0225 H 0 0 0 0 0 0 1.9186 1.0993 -3.2080 H 0 0 0 0 0 0 4.7454 -0.1986 0.2427 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 26 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 26 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 27 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 27 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 26 64 1 0 0 0 27 65 1 0 0 0 M CHG 1 27 1 M END > ZINC03815128 > 32 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_32 > 5_R_7_4_6_35 > 9_S_17_8_10_39 > 10_R_9_14_11_40 > 12_R_18_26_13_43 > 14_R_15_10_13_46 > 27_ANS_20_21_25_65 > 62.1274 > 9.26865e-05 > 1 $$$$ ZINC03815114 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.4967 -3.9019 -1.1428 C 0 0 0 0 0 0 -5.5213 -2.5606 -0.4385 C 0 0 0 0 0 0 -6.7281 -2.0693 0.0990 C 0 0 0 0 0 0 -6.7499 -0.8244 0.7553 C 0 0 0 0 0 0 -5.5687 -0.0679 0.8755 C 0 0 0 0 0 0 -4.3562 -0.5489 0.3359 C 0 0 0 0 0 0 -4.3387 -1.8016 -0.3140 C 0 0 0 0 0 0 -3.2072 0.1431 0.4509 N 0 0 0 0 0 0 -2.8212 1.4261 0.3216 C 0 0 0 0 0 0 -1.4415 1.6853 0.2016 C 0 0 0 0 0 0 -1.0988 3.0566 0.0615 C 0 0 0 0 0 0 0.2809 3.3123 -0.0537 C 0 0 0 0 0 0 1.2078 2.3283 -0.0313 N 0 0 0 0 0 0 0.7445 1.0947 0.1031 C 0 0 0 0 0 0 -0.5070 0.7022 0.2167 N 0 0 0 0 0 0 1.6561 0.0805 0.1343 N 0 0 0 0 0 0 3.0895 0.2151 -0.0590 C 0 0 0 0 0 0 3.8543 -1.0639 0.3179 C 0 0 0 0 0 0 5.8353 -0.7792 -1.1617 C 0 0 0 0 0 0 7.3649 -0.5972 -1.1843 C 0 0 0 0 0 0 7.9658 -1.6712 -0.4750 O 0 0 0 0 0 0 7.5898 -1.7111 0.8940 C 0 0 0 0 0 0 6.0682 -1.9324 0.9829 C 0 0 0 0 0 0 -2.0325 4.0271 0.0411 N 0 0 0 0 0 0 -3.3063 3.6499 0.1573 C 0 0 0 0 0 0 -3.7461 2.4024 0.2962 N 0 0 0 0 0 0 5.3274 -0.8827 0.2339 N 0 3 0 0 0 0 -5.2777 -4.6975 -0.4303 H 0 0 0 0 0 0 -6.4599 -4.1145 -1.6081 H 0 0 0 0 0 0 -4.7369 -3.9193 -1.9245 H 0 0 0 0 0 0 -7.6403 -2.6426 0.0122 H 0 0 0 0 0 0 -7.6736 -0.4471 1.1689 H 0 0 0 0 0 0 -5.6031 0.8829 1.3869 H 0 0 0 0 0 0 -3.4187 -2.1863 -0.7282 H 0 0 0 0 0 0 -2.3647 -0.4136 0.3783 H 0 0 0 0 0 0 0.6418 4.3240 -0.1645 H 0 0 0 0 0 0 1.2252 -0.8302 0.1895 H 0 0 0 0 0 0 3.2564 0.4868 -1.1019 H 0 0 0 0 0 0 3.4395 1.0532 0.5466 H 0 0 0 0 0 0 3.5884 -1.3292 1.3434 H 0 0 0 0 0 0 3.5425 -1.9016 -0.3094 H 0 0 0 0 0 0 5.5699 -1.6801 -1.7189 H 0 0 0 0 0 0 5.3714 0.0593 -1.6824 H 0 0 0 0 0 0 7.7310 -0.6017 -2.2118 H 0 0 0 0 0 0 7.6581 0.3589 -0.7468 H 0 0 0 0 0 0 8.1202 -2.5287 1.3842 H 0 0 0 0 0 0 7.8887 -0.7904 1.3983 H 0 0 0 0 0 0 5.7629 -1.9352 2.0310 H 0 0 0 0 0 0 5.8200 -2.9168 0.5803 H 0 0 0 0 0 0 -4.0521 4.4311 0.1386 H 0 0 0 0 0 0 5.5267 -0.0038 0.6940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 26 2 0 0 0 9 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 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 27 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 27 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 27 51 1 0 0 0 M CHG 1 27 1 M END > ZINC03815114 > 33 > CORINA 3.44 0027 09.01.2008 > 1 > -87.9504 > 0.000132184 > 1 $$$$ ZINC03815099 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -4.9625 -4.1936 -1.6540 C 0 0 0 0 0 0 -4.8595 -3.1249 -0.5562 C 0 0 2 0 0 0 -6.2120 -2.4242 -0.3272 C 0 0 0 0 0 0 -6.1093 -1.3476 0.7646 C 0 0 0 0 0 0 -5.0108 -0.3242 0.4402 C 0 0 0 0 0 0 -3.6527 -1.0213 0.2271 C 0 0 1 0 0 0 -3.7656 -2.0881 -0.8773 C 0 0 0 0 0 0 -2.6417 -0.0557 -0.1861 N 0 0 2 0 0 0 -1.7300 0.3897 0.8596 C 0 0 1 0 0 0 -0.5256 1.1642 0.2894 C 0 0 1 0 0 0 0.2523 0.4064 -0.8007 C 0 0 0 0 0 0 1.4444 1.2189 -1.3377 C 0 0 2 0 0 0 0.3102 3.3428 -0.6705 C 0 0 0 0 0 0 -0.9281 2.5589 -0.2128 C 0 0 2 0 0 0 -1.6368 3.2671 0.8460 N 0 0 1 0 0 0 -2.8171 2.5428 1.3066 C 0 0 0 0 0 0 -2.4044 1.2443 1.8288 N 0 0 1 0 0 0 2.4908 1.2484 -0.3281 N 0 0 1 0 0 0 3.7552 1.7627 -0.8515 C 0 0 0 0 0 0 4.8663 1.3387 0.1182 C 0 0 0 0 0 0 5.2270 -0.5667 1.6755 C 0 0 0 0 0 0 5.0076 -2.0809 1.8493 C 0 0 0 0 0 0 5.6824 -2.7673 0.8031 O 0 0 0 0 0 0 5.1860 -2.4378 -0.4876 C 0 0 0 0 0 0 5.4165 -0.9369 -0.7396 C 0 0 0 0 0 0 1.0562 2.5849 -1.6824 N 0 0 1 0 0 0 4.7798 -0.1257 0.3302 N 0 3 2 0 0 0 -5.2398 -3.7543 -2.6130 H 0 0 0 0 0 0 -4.0139 -4.7139 -1.7890 H 0 0 0 0 0 0 -5.7139 -4.9434 -1.4040 H 0 0 0 0 0 0 -4.5815 -3.6312 0.3697 H 0 0 0 0 0 0 -6.9710 -3.1565 -0.0477 H 0 0 0 0 0 0 -6.5556 -1.9679 -1.2570 H 0 0 0 0 0 0 -5.8988 -1.8199 1.7250 H 0 0 0 0 0 0 -7.0687 -0.8407 0.8751 H 0 0 0 0 0 0 -4.9558 0.4038 1.2486 H 0 0 0 0 0 0 -5.2941 0.2299 -0.4562 H 0 0 0 0 0 0 -3.3438 -1.5175 1.1491 H 0 0 0 0 0 0 -3.9865 -1.6130 -1.8347 H 0 0 0 0 0 0 -2.8064 -2.5932 -0.9993 H 0 0 0 0 0 0 -3.0218 0.7070 -0.7302 H 0 0 0 0 0 0 -1.3554 -0.4925 1.3818 H 0 0 0 0 0 0 0.1611 1.3056 1.1247 H 0 0 0 0 0 0 -0.4199 0.1962 -1.6342 H 0 0 0 0 0 0 0.5740 -0.5671 -0.4303 H 0 0 0 0 0 0 1.8212 0.7084 -2.2271 H 0 0 0 0 0 0 -0.0049 4.3017 -1.0856 H 0 0 0 0 0 0 0.9509 3.5735 0.1808 H 0 0 0 0 0 0 -1.5939 2.4425 -1.0698 H 0 0 0 0 0 0 -1.0240 3.4222 1.6387 H 0 0 0 0 0 0 -3.5416 2.4217 0.4990 H 0 0 0 0 0 0 -3.3193 3.1038 2.0966 H 0 0 0 0 0 0 -3.2032 0.7576 2.2160 H 0 0 0 0 0 0 2.1380 1.8347 0.4219 H 0 0 0 0 0 0 3.9508 1.3616 -1.8476 H 0 0 0 0 0 0 3.7157 2.8494 -0.9494 H 0 0 0 0 0 0 5.8514 1.6259 -0.2548 H 0 0 0 0 0 0 4.7276 1.8680 1.0631 H 0 0 0 0 0 0 6.2839 -0.3282 1.8096 H 0 0 0 0 0 0 4.6780 -0.0292 2.4506 H 0 0 0 0 0 0 5.4072 -2.4133 2.8082 H 0 0 0 0 0 0 3.9450 -2.3306 1.8435 H 0 0 0 0 0 0 5.7145 -3.0321 -1.2340 H 0 0 0 0 0 0 4.1281 -2.6953 -0.5661 H 0 0 0 0 0 0 5.0118 -0.6684 -1.7162 H 0 0 0 0 0 0 6.4881 -0.7307 -0.7727 H 0 0 0 0 0 0 1.7993 3.1339 -2.1029 H 0 0 0 0 0 0 3.7736 -0.2701 0.2697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 18 1 0 0 0 12 26 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 27 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 59 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 22 61 1 0 0 0 22 62 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 63 1 0 0 0 24 64 1 0 0 0 25 27 1 0 0 0 25 65 1 0 0 0 25 66 1 0 0 0 26 67 1 0 0 0 27 68 1 0 0 0 M CHG 1 27 1 M END > ZINC03815099 > 33 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_31 > 6_S_8_7_5_38 > 9_R_17_8_10_42 > 10_S_9_14_11_43 > 12_R_26_18_11_46 > 14_R_15_13_10_49 > 27_ANS_20_21_25_68 > 5.79488 > 5.83122e-05 > 1 $$$$ ZINC03815074 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.5142 0.6729 -1.0999 C 0 0 0 0 0 0 -4.2478 1.2831 -1.0056 C 0 0 0 0 0 0 -3.1160 0.5266 -0.6282 C 0 0 0 0 0 0 -3.2676 -0.8507 -0.3608 C 0 0 0 0 0 0 -4.5333 -1.4612 -0.4552 C 0 0 0 0 0 0 -5.6581 -0.7004 -0.8235 C 0 0 0 0 0 0 -4.7277 -3.4325 -0.0638 Br 0 0 0 0 0 0 -1.8899 1.0792 -0.5435 N 0 0 0 0 0 0 -1.3607 2.2159 -0.0535 C 0 0 0 0 0 0 0.0271 2.2377 0.1855 C 0 0 0 0 0 0 0.5263 3.4587 0.7115 C 0 0 0 0 0 0 1.9141 3.4757 0.9488 C 0 0 0 0 0 0 2.7081 2.4105 0.6973 N 0 0 0 0 0 0 2.1058 1.3359 0.2104 C 0 0 0 0 0 0 0.8279 1.1717 -0.0620 N 0 0 0 0 0 0 2.8811 0.2452 -0.0540 N 0 0 0 0 0 0 4.3289 0.1838 0.0481 C 0 0 0 0 0 0 4.8659 -1.2499 -0.0917 C 0 0 0 0 0 0 7.1311 -0.7301 -0.9825 C 0 0 0 0 0 0 8.6420 -0.8417 -0.7034 C 0 0 0 0 0 0 8.9688 -2.2062 -0.4826 O 0 0 0 0 0 0 8.3131 -2.7575 0.6502 C 0 0 0 0 0 0 6.7919 -2.7103 0.4128 C 0 0 0 0 0 0 -0.2795 4.5088 0.9615 N 0 0 0 0 0 0 -1.5781 4.3585 0.6977 C 0 0 0 0 0 0 -2.1586 3.2668 0.2057 N 0 0 0 0 0 0 6.3346 -1.3246 0.1261 N 0 3 0 0 0 0 -6.3746 1.2602 -1.3857 H 0 0 0 0 0 0 -4.1548 2.3368 -1.2271 H 0 0 0 0 0 0 -2.4211 -1.4559 -0.0747 H 0 0 0 0 0 0 -6.6275 -1.1722 -0.8948 H 0 0 0 0 0 0 -1.1167 0.4267 -0.6067 H 0 0 0 0 0 0 2.3898 4.3591 1.3482 H 0 0 0 0 0 0 2.3625 -0.5089 -0.4788 H 0 0 0 0 0 0 4.7405 0.8398 -0.7199 H 0 0 0 0 0 0 4.6215 0.6028 1.0127 H 0 0 0 0 0 0 4.3658 -1.8742 0.6519 H 0 0 0 0 0 0 4.6100 -1.6665 -1.0681 H 0 0 0 0 0 0 6.8977 -1.2403 -1.9195 H 0 0 0 0 0 0 6.8742 0.3201 -1.1252 H 0 0 0 0 0 0 9.2123 -0.4741 -1.5576 H 0 0 0 0 0 0 8.9332 -0.2367 0.1571 H 0 0 0 0 0 0 8.6431 -3.7884 0.7848 H 0 0 0 0 0 0 8.5922 -2.2134 1.5544 H 0 0 0 0 0 0 6.2758 -3.1046 1.2902 H 0 0 0 0 0 0 6.5345 -3.3638 -0.4236 H 0 0 0 0 0 0 -2.2203 5.2026 0.9027 H 0 0 0 0 0 0 6.5216 -0.7801 0.9583 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 26 2 0 0 0 9 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 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 27 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 27 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 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 27 48 1 0 0 0 M CHG 1 27 1 M END > ZINC03815074 > 33 > CORINA 3.44 0027 09.01.2008 > 1 > -84.8265 > 8.73501e-05 > 1 $$$$ ZINC03815065 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.4448 2.0880 1.9765 C 0 0 0 0 0 0 2.5448 0.8434 2.0573 C 0 0 0 0 0 0 2.3996 0.1618 0.6832 C 0 0 1 0 0 0 3.7895 -0.1887 0.1078 C 0 0 0 0 0 0 4.6786 1.0609 0.0223 C 0 0 1 0 0 0 4.8235 1.7433 1.3908 C 0 0 0 0 0 0 6.4796 0.5338 -0.6369 Br 0 0 0 0 0 0 1.6035 -1.0462 0.8613 N 0 0 2 0 0 0 1.0143 -1.5449 -0.3733 C 0 0 2 0 0 0 -0.4909 -1.2383 -0.5222 C 0 0 2 0 0 0 -0.8726 0.2464 -0.4387 C 0 0 0 0 0 0 -2.3847 0.4051 -0.6772 C 0 0 2 0 0 0 -2.8406 -1.8128 0.1973 C 0 0 0 0 0 0 -1.3461 -2.0583 0.4572 C 0 0 1 0 0 0 -1.0185 -3.4670 0.3254 N 0 0 2 0 0 0 0.3991 -3.7249 0.5729 C 0 0 0 0 0 0 1.1887 -2.9876 -0.4073 N 0 0 2 0 0 0 -2.7630 1.7877 -0.4629 N 0 0 2 0 0 0 -3.8989 2.2266 -1.2746 C 0 0 0 0 0 0 -5.2126 2.1807 -0.4732 C 0 0 0 0 0 0 -6.2425 0.0715 -1.3078 C 0 0 0 0 0 0 -6.5288 -1.3921 -0.9273 C 0 0 0 0 0 0 -7.3349 -1.4176 0.2432 O 0 0 0 0 0 0 -6.6913 -0.8300 1.3663 C 0 0 0 0 0 0 -6.4195 0.6537 1.0630 C 0 0 0 0 0 0 -3.1450 -0.3793 0.2940 N 0 0 1 0 0 0 -5.6071 0.7871 -0.1716 N 0 3 2 0 0 0 2.9662 2.8508 1.3612 H 0 0 0 0 0 0 3.5657 2.5244 2.9688 H 0 0 0 0 0 0 2.9742 0.1429 2.7764 H 0 0 0 0 0 0 1.5677 1.1292 2.4482 H 0 0 0 0 0 0 1.8862 0.8490 0.0091 H 0 0 0 0 0 0 4.2748 -0.9334 0.7412 H 0 0 0 0 0 0 3.7064 -0.6378 -0.8819 H 0 0 0 0 0 0 4.2705 1.7630 -0.7057 H 0 0 0 0 0 0 5.4311 2.6447 1.2984 H 0 0 0 0 0 0 5.3575 1.0824 2.0756 H 0 0 0 0 0 0 0.8840 -0.9016 1.5543 H 0 0 0 0 0 0 1.5489 -1.1437 -1.2361 H 0 0 0 0 0 0 -0.7588 -1.5623 -1.5302 H 0 0 0 0 0 0 -0.3079 0.8065 -1.1856 H 0 0 0 0 0 0 -0.5903 0.6489 0.5353 H 0 0 0 0 0 0 -2.6088 0.0918 -1.7003 H 0 0 0 0 0 0 -3.1172 -2.1958 -0.7865 H 0 0 0 0 0 0 -3.4279 -2.3734 0.9265 H 0 0 0 0 0 0 -1.1137 -1.7428 1.4757 H 0 0 0 0 0 0 -1.2268 -3.7927 -0.6138 H 0 0 0 0 0 0 0.6130 -4.7905 0.4734 H 0 0 0 0 0 0 0.6829 -3.4419 1.5887 H 0 0 0 0 0 0 2.1711 -3.1980 -0.2695 H 0 0 0 0 0 0 -1.9681 2.3629 -0.7310 H 0 0 0 0 0 0 -3.7146 3.2693 -1.5395 H 0 0 0 0 0 0 -3.9644 1.6929 -2.2239 H 0 0 0 0 0 0 -5.0716 2.7420 0.4525 H 0 0 0 0 0 0 -6.0131 2.6868 -1.0159 H 0 0 0 0 0 0 -7.1737 0.5685 -1.5858 H 0 0 0 0 0 0 -5.5944 0.0950 -2.1843 H 0 0 0 0 0 0 -7.0618 -1.8943 -1.7355 H 0 0 0 0 0 0 -5.6050 -1.9486 -0.7639 H 0 0 0 0 0 0 -7.3406 -0.9246 2.2374 H 0 0 0 0 0 0 -5.7676 -1.3632 1.5984 H 0 0 0 0 0 0 -5.8945 1.1047 1.9068 H 0 0 0 0 0 0 -7.3630 1.1905 0.9480 H 0 0 0 0 0 0 -2.7917 -0.0949 1.2086 H 0 0 0 0 0 0 -4.7017 0.3313 0.0144 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 26 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 27 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 27 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 26 64 1 0 0 0 27 65 1 0 0 0 M CHG 1 27 1 M END > ZINC03815065 > 33 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_32 > 5_R_7_4_6_35 > 9_S_17_8_10_39 > 10_R_9_14_11_40 > 12_R_26_18_11_43 > 14_S_15_13_10_46 > 27_ANS_20_21_25_65 > -8.4853 > 0.000103088 > 1 $$$$ ZINC03815091 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 8.5474 -0.5041 0.9121 C 0 0 0 0 0 0 8.6904 -1.7875 0.0862 C 0 0 0 0 0 0 7.6803 -1.8016 -1.0720 C 0 0 0 0 0 0 6.3216 -1.6787 -0.5499 N 0 0 1 0 0 0 6.1333 -0.3994 0.1358 C 0 0 2 0 0 0 7.0860 -0.3395 1.3476 C 0 0 0 0 0 0 4.6617 -0.2667 0.5696 C 0 0 0 0 0 0 3.6980 -0.0349 -0.6047 C 0 0 0 0 0 0 2.3447 0.1639 -0.0981 N 0 0 1 0 0 0 1.3724 0.3262 -1.1676 C 0 0 1 0 0 0 -0.0506 0.3380 -0.5734 C 0 0 0 0 0 0 -0.3371 1.6406 0.1957 C 0 0 1 0 0 0 -0.0237 2.8631 -0.6774 C 0 0 2 0 0 0 1.4319 2.7934 -1.1612 C 0 0 0 0 0 0 -0.2691 4.0760 0.0889 N 0 0 1 0 0 0 -1.6477 4.1459 0.5634 C 0 0 0 0 0 0 -1.9096 3.0209 1.4552 N 0 0 2 0 0 0 -1.7406 1.7165 0.8274 C 0 0 1 0 0 0 -2.8094 1.5116 -0.1425 N 0 0 2 0 0 0 -4.0320 0.9821 0.4466 C 0 0 1 0 0 0 -5.2000 1.3493 -0.4871 C 0 0 0 0 0 0 -6.5288 0.7646 0.0192 C 0 0 0 0 0 0 -6.4349 -0.7588 0.1994 C 0 0 0 0 0 0 -5.2664 -1.1287 1.1262 C 0 0 2 0 0 0 -3.9369 -0.5497 0.6203 C 0 0 0 0 0 0 -5.1157 -3.1101 1.2261 Br 0 0 0 0 0 0 1.6605 1.5556 -1.9139 N 0 0 2 0 0 0 9.2038 -0.5346 1.7820 H 0 0 0 0 0 0 8.8520 0.3554 0.3142 H 0 0 0 0 0 0 8.5288 -2.6580 0.7239 H 0 0 0 0 0 0 9.7062 -1.8724 -0.3012 H 0 0 0 0 0 0 7.8878 -0.9931 -1.7753 H 0 0 0 0 0 0 7.7670 -2.7369 -1.6270 H 0 0 0 0 0 0 5.6652 -1.7485 -1.3151 H 0 0 0 0 0 0 6.3730 0.4186 -0.5466 H 0 0 0 0 0 0 6.9666 0.6092 1.8725 H 0 0 0 0 0 0 6.8259 -1.1216 2.0628 H 0 0 0 0 0 0 4.3630 -1.1442 1.1451 H 0 0 0 0 0 0 4.5767 0.5830 1.2493 H 0 0 0 0 0 0 4.0171 0.8399 -1.1736 H 0 0 0 0 0 0 3.7176 -0.8879 -1.2836 H 0 0 0 0 0 0 2.0918 -0.6283 0.4764 H 0 0 0 0 0 0 1.4591 -0.5353 -1.8334 H 0 0 0 0 0 0 -0.7636 0.2327 -1.3908 H 0 0 0 0 0 0 -0.2062 -0.5249 0.0751 H 0 0 0 0 0 0 0.3677 1.6609 1.0297 H 0 0 0 0 0 0 -0.6850 2.8564 -1.5451 H 0 0 0 0 0 0 2.1151 2.8444 -0.3118 H 0 0 0 0 0 0 1.6569 3.6567 -1.7884 H 0 0 0 0 0 0 0.3531 4.0871 0.8909 H 0 0 0 0 0 0 -2.3500 4.1414 -0.2729 H 0 0 0 0 0 0 -1.8112 5.0770 1.1078 H 0 0 0 0 0 0 -2.8525 3.1009 1.8073 H 0 0 0 0 0 0 -1.7958 0.9530 1.6048 H 0 0 0 0 0 0 -2.4849 0.8911 -0.8710 H 0 0 0 0 0 0 -4.2070 1.4531 1.4156 H 0 0 0 0 0 0 -5.2852 2.4340 -0.5693 H 0 0 0 0 0 0 -5.0074 0.9796 -1.4956 H 0 0 0 0 0 0 -6.7959 1.2310 0.9683 H 0 0 0 0 0 0 -7.3308 1.0070 -0.6789 H 0 0 0 0 0 0 -7.3708 -1.1486 0.6022 H 0 0 0 0 0 0 -6.2972 -1.2337 -0.7733 H 0 0 0 0 0 0 -5.4655 -0.7728 2.1384 H 0 0 0 0 0 0 -3.6838 -1.0190 -0.3316 H 0 0 0 0 0 0 -3.1428 -0.8172 1.3177 H 0 0 0 0 0 0 1.0714 1.5844 -2.7401 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 47 1 0 0 0 14 27 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 63 1 0 0 0 25 64 1 0 0 0 25 65 1 0 0 0 27 66 1 0 0 0 M END > ZINC03815091 > 33 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_7_6_35 > 10_R_27_9_11_43 > 12_S_18_13_11_46 > 13_R_15_14_12_47 > 18_R_17_19_12_54 > 20_S_19_25_21_56 > 24_R_26_25_23_63 > -12.5524 > 5.4078e-05 > 1 $$$$ ZINC03815279 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.9257 3.8094 0.0969 C 0 0 0 0 0 0 -2.5619 3.1740 -0.0510 C 0 0 0 0 0 0 -1.5102 3.9767 0.0794 N 0 0 0 0 0 0 -0.2893 3.4232 -0.0366 C 0 0 0 0 0 0 0.8949 4.1770 0.0910 C 0 0 0 0 0 0 2.1394 3.6527 0.0003 N 0 0 0 0 0 0 2.2530 2.3387 -0.2218 C 0 0 0 0 0 0 1.1615 1.4727 -0.3833 C 0 0 0 0 0 0 -0.1328 2.0372 -0.2919 C 0 0 0 0 0 0 -1.3213 1.2939 -0.4278 C 0 0 0 0 0 0 -2.5271 1.8675 -0.2949 N 0 0 0 0 0 0 -1.2743 -0.0238 -0.7150 N 0 0 0 0 0 0 -2.2008 -0.9889 -0.8839 C 0 0 0 0 0 0 -2.0701 -1.8917 -1.9609 C 0 0 0 0 0 0 -3.0178 -2.9178 -2.1472 C 0 0 0 0 0 0 -4.0980 -3.0519 -1.2536 C 0 0 0 0 0 0 -4.2304 -2.1593 -0.1738 C 0 0 0 0 0 0 -3.2840 -1.1338 0.0117 C 0 0 0 0 0 0 -5.7730 -2.3562 1.1138 Br 0 0 0 0 0 0 3.5146 1.9112 -0.2518 N 0 0 0 0 0 0 3.9939 0.5434 -0.1750 C 0 0 0 0 0 0 5.5258 0.4885 -0.0250 C 0 0 0 0 0 0 5.7260 -1.6399 1.2487 C 0 0 0 0 0 0 6.3152 -3.0634 1.2277 C 0 0 0 0 0 0 7.7159 -2.9787 1.0092 O 0 0 0 0 0 0 8.0483 -2.3912 -0.2403 C 0 0 0 0 0 0 7.5188 -0.9451 -0.2629 C 0 0 0 0 0 0 6.0551 -0.9009 -0.0017 N 0 3 0 0 0 0 -4.1259 4.0245 1.1461 H 0 0 0 0 0 0 -3.9740 4.7438 -0.4623 H 0 0 0 0 0 0 -4.7110 3.1504 -0.2745 H 0 0 0 0 0 0 0.8360 5.2384 0.2808 H 0 0 0 0 0 0 1.2984 0.4196 -0.5477 H 0 0 0 0 0 0 -0.3746 -0.2528 -1.0951 H 0 0 0 0 0 0 -1.2550 -1.7994 -2.6636 H 0 0 0 0 0 0 -2.9213 -3.6003 -2.9790 H 0 0 0 0 0 0 -4.8291 -3.8354 -1.3931 H 0 0 0 0 0 0 -3.4027 -0.4556 0.8440 H 0 0 0 0 0 0 4.1608 2.6754 -0.1006 H 0 0 0 0 0 0 3.5003 0.0642 0.6715 H 0 0 0 0 0 0 3.6781 0.0171 -1.0770 H 0 0 0 0 0 0 5.9689 1.0223 -0.8685 H 0 0 0 0 0 0 5.8421 1.0199 0.8753 H 0 0 0 0 0 0 6.1212 -1.0989 2.1112 H 0 0 0 0 0 0 4.6466 -1.7055 1.3887 H 0 0 0 0 0 0 6.1347 -3.5612 2.1813 H 0 0 0 0 0 0 5.8466 -3.6763 0.4556 H 0 0 0 0 0 0 9.1326 -2.3989 -0.3589 H 0 0 0 0 0 0 7.6342 -2.9802 -1.0606 H 0 0 0 0 0 0 7.7439 -0.4918 -1.2302 H 0 0 0 0 0 0 8.0453 -0.3549 0.4904 H 0 0 0 0 0 0 5.6110 -1.3871 -0.7694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 28 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 28 1 M END > ZINC03815279 > 33 > CORINA 3.44 0027 09.01.2008 > 1 > -72.3902 > 0.000111759 > 1 $$$$ ZINC03815062 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.6318 0.3032 -1.5248 C 0 0 0 0 0 0 -5.1636 0.6376 -1.8350 C 0 0 0 0 0 0 -4.3526 0.8639 -0.5454 C 0 0 1 0 0 0 -4.4621 -0.3631 0.3862 C 0 0 0 0 0 0 -5.9307 -0.6923 0.6921 C 0 0 1 0 0 0 -6.7418 -0.9144 -0.5938 C 0 0 0 0 0 0 -6.0107 -2.3378 1.8084 Br 0 0 0 0 0 0 -2.9670 1.1082 -0.9310 N 0 0 1 0 0 0 -2.1856 1.7829 0.0969 C 0 0 1 0 0 0 -0.6766 1.7136 -0.2396 C 0 0 2 0 0 0 -0.0790 0.2941 -0.0956 C 0 0 0 0 0 0 2.1082 1.1435 0.4523 C 0 0 2 0 0 0 1.5874 2.5952 0.3666 C 0 0 0 0 0 0 0.0929 2.6450 0.7138 C 0 0 1 0 0 0 -0.4494 3.9981 0.6106 N 0 0 1 0 0 0 -1.8480 3.9889 1.0119 C 0 0 0 0 0 0 -2.6007 3.1763 0.0698 N 0 0 1 0 0 0 3.4855 1.1268 0.0051 N 0 0 1 0 0 0 4.1827 -0.1131 0.3146 C 0 0 0 0 0 0 5.6555 0.0202 -0.0924 C 0 0 0 0 0 0 6.4652 -1.2435 0.2320 C 0 0 0 0 0 0 7.8542 -1.1044 -0.1583 N 0 0 0 0 0 0 8.3703 -1.1573 -1.4474 C 0 0 0 0 0 0 9.7309 -0.9818 -1.3355 C 0 0 0 0 0 0 10.0695 -0.8233 0.0055 N 0 0 0 0 0 0 8.9099 -0.9055 0.6437 C 0 0 0 0 0 0 1.3465 0.2791 -0.4381 N 0 0 1 0 0 0 -7.1113 1.1657 -1.0599 H 0 0 0 0 0 0 -7.1732 0.1128 -2.4521 H 0 0 0 0 0 0 -5.1174 1.5290 -2.4625 H 0 0 0 0 0 0 -4.7266 -0.1735 -2.4192 H 0 0 0 0 0 0 -4.7551 1.7442 -0.0402 H 0 0 0 0 0 0 -3.9910 -1.2299 -0.0792 H 0 0 0 0 0 0 -3.9367 -0.1892 1.3251 H 0 0 0 0 0 0 -6.3747 0.1145 1.2777 H 0 0 0 0 0 0 -7.7871 -1.1073 -0.3490 H 0 0 0 0 0 0 -6.3769 -1.8034 -1.1103 H 0 0 0 0 0 0 -2.5263 0.2408 -1.2026 H 0 0 0 0 0 0 -2.3628 1.3572 1.0855 H 0 0 0 0 0 0 -0.5247 2.0536 -1.2668 H 0 0 0 0 0 0 -0.5993 -0.3946 -0.7612 H 0 0 0 0 0 0 -0.2223 -0.0780 0.9200 H 0 0 0 0 0 0 2.0400 0.7890 1.4835 H 0 0 0 0 0 0 1.7452 2.9970 -0.6360 H 0 0 0 0 0 0 2.1539 3.2300 1.0493 H 0 0 0 0 0 0 -0.0344 2.2966 1.7402 H 0 0 0 0 0 0 0.0798 4.6332 1.1956 H 0 0 0 0 0 0 -2.2356 5.0087 0.9863 H 0 0 0 0 0 0 -1.9710 3.6203 2.0325 H 0 0 0 0 0 0 -2.4310 3.5357 -0.8592 H 0 0 0 0 0 0 3.5176 1.3455 -0.9827 H 0 0 0 0 0 0 4.1086 -0.3184 1.3838 H 0 0 0 0 0 0 3.7233 -0.9494 -0.2139 H 0 0 0 0 0 0 5.7256 0.2317 -1.1604 H 0 0 0 0 0 0 6.1010 0.8744 0.4205 H 0 0 0 0 0 0 6.4208 -1.4600 1.3004 H 0 0 0 0 0 0 6.0492 -2.1090 -0.2849 H 0 0 0 0 0 0 7.7495 -1.3089 -2.3179 H 0 0 0 0 0 0 10.4857 -0.9583 -2.1087 H 0 0 0 0 0 0 8.8286 -0.8191 1.7179 H 0 0 0 0 0 0 1.6883 -0.6685 -0.3622 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 27 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 27 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 M END > ZINC03815062 > 34 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_32 > 5_R_7_4_6_35 > 9_R_17_8_10_39 > 10_R_9_14_11_40 > 12_R_27_18_13_43 > 14_R_15_10_13_46 > 23.2141 > 6.44767e-05 > 1 $$$$ ZINC03815132 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 7.8833 -2.2969 -1.6606 C 0 0 0 0 0 0 7.0903 -1.6284 -0.5282 C 0 0 2 0 0 0 6.9294 -2.5729 0.6776 C 0 0 0 0 0 0 6.1318 -1.9060 1.8091 C 0 0 0 0 0 0 4.7636 -1.4116 1.3153 C 0 0 0 0 0 0 4.9168 -0.4579 0.1130 C 0 0 1 0 0 0 5.7117 -1.1416 -1.0152 C 0 0 0 0 0 0 3.6087 -0.0924 -0.4174 N 0 0 1 0 0 0 2.8785 0.8992 0.3562 C 0 0 2 0 0 0 1.4145 0.9601 -0.1400 C 0 0 1 0 0 0 0.6080 -0.3210 0.1792 C 0 0 0 0 0 0 -1.4665 0.8959 0.3594 C 0 0 1 0 0 0 -0.7470 2.2224 0.0321 C 0 0 0 0 0 0 0.7098 2.1580 0.5183 C 0 0 2 0 0 0 1.4502 3.3776 0.2033 N 0 0 2 0 0 0 2.7993 3.2835 0.7420 C 0 0 0 0 0 0 3.5067 2.1864 0.0929 N 0 0 1 0 0 0 -2.8161 0.9301 -0.1703 N 0 0 1 0 0 0 -3.6867 -0.0460 0.4684 C 0 0 0 0 0 0 -5.0821 0.0285 -0.1641 C 0 0 0 0 0 0 -6.0437 -1.0123 0.4269 C 0 0 0 0 0 0 -7.3642 -0.9161 -0.1626 N 0 0 0 0 0 0 -8.3560 0.0047 0.1526 C 0 0 0 0 0 0 -9.4342 -0.2855 -0.6522 C 0 0 0 0 0 0 -9.1280 -1.3747 -1.4632 N 0 0 0 0 0 0 -7.8867 -1.6936 -1.1217 C 0 0 0 0 0 0 -0.7752 -0.2031 -0.2939 N 0 0 2 0 0 0 8.0262 -1.6132 -2.4980 H 0 0 0 0 0 0 8.8711 -2.6082 -1.3196 H 0 0 0 0 0 0 7.3684 -3.1809 -2.0386 H 0 0 0 0 0 0 7.6577 -0.7558 -0.2004 H 0 0 0 0 0 0 6.4221 -3.4874 0.3661 H 0 0 0 0 0 0 7.9087 -2.8766 1.0501 H 0 0 0 0 0 0 5.9967 -2.6093 2.6314 H 0 0 0 0 0 0 6.6999 -1.0664 2.2114 H 0 0 0 0 0 0 4.2457 -0.9226 2.1396 H 0 0 0 0 0 0 4.1503 -2.2683 1.0310 H 0 0 0 0 0 0 5.4605 0.4368 0.4186 H 0 0 0 0 0 0 5.1453 -1.9890 -1.4061 H 0 0 0 0 0 0 5.8435 -0.4483 -1.8472 H 0 0 0 0 0 0 3.6754 0.2554 -1.3654 H 0 0 0 0 0 0 2.8988 0.6742 1.4230 H 0 0 0 0 0 0 1.4114 1.1058 -1.2227 H 0 0 0 0 0 0 0.6230 -0.5264 1.2501 H 0 0 0 0 0 0 1.0758 -1.1748 -0.3126 H 0 0 0 0 0 0 -1.4856 0.7500 1.4419 H 0 0 0 0 0 0 -1.2624 3.0574 0.5071 H 0 0 0 0 0 0 -0.7699 2.4068 -1.0440 H 0 0 0 0 0 0 0.7058 2.0214 1.6006 H 0 0 0 0 0 0 0.9731 4.1947 0.5589 H 0 0 0 0 0 0 2.7830 3.1507 1.8258 H 0 0 0 0 0 0 3.3287 4.2152 0.5357 H 0 0 0 0 0 0 4.4598 2.1736 0.4254 H 0 0 0 0 0 0 -3.1969 1.8618 -0.0730 H 0 0 0 0 0 0 -3.2765 -1.0489 0.3421 H 0 0 0 0 0 0 -3.7462 0.1508 1.5401 H 0 0 0 0 0 0 -5.4986 1.0274 -0.0270 H 0 0 0 0 0 0 -5.0030 -0.1271 -1.2417 H 0 0 0 0 0 0 -5.6599 -2.0206 0.2647 H 0 0 0 0 0 0 -6.1387 -0.8786 1.5051 H 0 0 0 0 0 0 -8.2225 0.7720 0.9005 H 0 0 0 0 0 0 -10.3979 0.2003 -0.7100 H 0 0 0 0 0 0 -7.3476 -2.5109 -1.5792 H 0 0 0 0 0 0 -1.2744 -1.0702 -0.1692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 27 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 27 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 59 1 0 0 0 21 60 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 26 63 1 0 0 0 27 64 1 0 0 0 M END > ZINC03815132 > 34 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_31 > 6_S_8_7_5_38 > 9_S_17_8_10_42 > 10_S_9_14_11_43 > 12_S_27_18_13_46 > 14_S_15_10_13_49 > 25.4823 > 6.35757e-05 > 1 $$$$ ZINC03815113 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.3313 0.2462 -1.0975 C 0 0 0 0 0 0 -4.1418 1.0006 -1.0772 C 0 0 0 0 0 0 -2.9394 0.4275 -0.6071 C 0 0 0 0 0 0 -2.9407 -0.9148 -0.1712 C 0 0 0 0 0 0 -4.1300 -1.6694 -0.1909 C 0 0 0 0 0 0 -5.3262 -1.0898 -0.6528 C 0 0 0 0 0 0 -4.1183 -3.5866 0.4432 Br 0 0 0 0 0 0 -1.7862 1.1232 -0.5901 N 0 0 0 0 0 0 -1.3936 2.3591 -0.2292 C 0 0 0 0 0 0 -0.0221 2.5596 0.0160 C 0 0 0 0 0 0 0.3334 3.8786 0.4024 C 0 0 0 0 0 0 1.7067 4.0700 0.6453 C 0 0 0 0 0 0 2.6104 3.0758 0.5219 N 0 0 0 0 0 0 2.1416 1.8905 0.1562 C 0 0 0 0 0 0 0.8884 1.5645 -0.1029 N 0 0 0 0 0 0 3.0323 0.8672 0.0242 N 0 0 0 0 0 0 4.4688 0.9322 0.2353 C 0 0 0 0 0 0 5.1448 -0.4241 -0.0040 C 0 0 0 0 0 0 6.6632 -0.3606 0.2166 C 0 0 0 0 0 0 7.2910 -1.6456 -0.0186 N 0 0 0 0 0 0 7.2476 -2.7615 0.8082 C 0 0 0 0 0 0 7.9844 -3.7433 0.1854 C 0 0 0 0 0 0 8.4881 -3.2532 -1.0164 N 0 0 0 0 0 0 8.0394 -2.0065 -1.0708 C 0 0 0 0 0 0 -0.5871 4.8569 0.5249 N 0 0 0 0 0 0 -1.8548 4.5342 0.2702 C 0 0 0 0 0 0 -2.3074 3.3383 -0.0981 N 0 0 0 0 0 0 -6.2463 0.6943 -1.4559 H 0 0 0 0 0 0 -4.1600 2.0229 -1.4272 H 0 0 0 0 0 0 -2.0350 -1.3801 0.1881 H 0 0 0 0 0 0 -6.2356 -1.6726 -0.6662 H 0 0 0 0 0 0 -0.9377 0.5646 -0.5713 H 0 0 0 0 0 0 2.0834 5.0363 0.9448 H 0 0 0 0 0 0 2.6220 -0.0054 -0.2650 H 0 0 0 0 0 0 4.8860 1.6873 -0.4330 H 0 0 0 0 0 0 4.6571 1.2750 1.2540 H 0 0 0 0 0 0 4.7134 -1.1717 0.6633 H 0 0 0 0 0 0 4.9436 -0.7615 -1.0220 H 0 0 0 0 0 0 7.1142 0.3782 -0.4476 H 0 0 0 0 0 0 6.8899 -0.0493 1.2371 H 0 0 0 0 0 0 6.7121 -2.7713 1.7460 H 0 0 0 0 0 0 8.1901 -4.7547 0.5063 H 0 0 0 0 0 0 8.2592 -1.3436 -1.8955 H 0 0 0 0 0 0 -2.5880 5.3208 0.3728 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 27 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 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 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03815113 > 35 > CORINA 3.44 0027 09.01.2008 > 1 > -116.592 > 8.43007e-05 > 1 $$$$ ZINC03815105 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.3626 -2.3846 -1.2946 C 0 0 0 0 0 0 -3.0445 -1.7706 -0.7926 C 0 0 0 0 0 0 -3.1701 -0.2453 -0.5878 C 0 0 1 0 0 0 -4.3448 0.0753 0.3568 C 0 0 0 0 0 0 -5.6560 -0.5279 -0.1681 C 0 0 1 0 0 0 -5.5337 -2.0470 -0.3588 C 0 0 0 0 0 0 -7.1172 -0.1467 1.1277 Br 0 0 0 0 0 0 -1.9510 0.2879 0.0080 N 0 0 1 0 0 0 -0.8195 0.4449 -0.9008 C 0 0 2 0 0 0 0.4819 0.7816 -0.1492 C 0 0 2 0 0 0 0.8560 -0.2291 0.9488 C 0 0 0 0 0 0 2.1583 0.1573 1.6736 C 0 0 1 0 0 0 1.8223 2.5383 1.0603 C 0 0 0 0 0 0 0.4683 2.2078 0.4171 C 0 0 1 0 0 0 0.1544 3.1479 -0.6526 N 0 0 1 0 0 0 -1.1173 2.8566 -1.3113 C 0 0 0 0 0 0 -1.0760 1.5080 -1.8665 N 0 0 2 0 0 0 3.2854 -0.0851 0.7902 N 0 0 2 0 0 0 4.5804 0.0055 1.4484 C 0 0 0 0 0 0 5.6783 -0.4076 0.4605 C 0 0 0 0 0 0 7.0754 -0.3764 1.0977 C 0 0 0 0 0 0 8.1075 -0.7477 0.1497 N 0 0 0 0 0 0 8.3158 -2.0013 -0.4125 C 0 0 0 0 0 0 9.4087 -1.8864 -1.2412 C 0 0 0 0 0 0 9.8887 -0.5802 -1.1975 N 0 0 0 0 0 0 9.0716 0.0360 -0.3541 C 0 0 0 0 0 0 2.1509 1.5596 2.1009 N 0 0 2 0 0 0 -4.2575 -3.4668 -1.3802 H 0 0 0 0 0 0 -4.5778 -2.0165 -2.2984 H 0 0 0 0 0 0 -2.7609 -2.2461 0.1479 H 0 0 0 0 0 0 -2.2532 -2.0047 -1.5043 H 0 0 0 0 0 0 -3.3612 0.2404 -1.5454 H 0 0 0 0 0 0 -4.4603 1.1541 0.4689 H 0 0 0 0 0 0 -4.1409 -0.3213 1.3531 H 0 0 0 0 0 0 -5.9347 -0.0536 -1.1100 H 0 0 0 0 0 0 -6.4643 -2.4516 -0.7589 H 0 0 0 0 0 0 -5.3789 -2.5276 0.6085 H 0 0 0 0 0 0 -2.1068 1.1496 0.5091 H 0 0 0 0 0 0 -0.6615 -0.4853 -1.4472 H 0 0 0 0 0 0 1.2777 0.7410 -0.8948 H 0 0 0 0 0 0 0.9317 -1.2330 0.5294 H 0 0 0 0 0 0 0.0534 -0.2745 1.6855 H 0 0 0 0 0 0 2.2656 -0.4922 2.5451 H 0 0 0 0 0 0 2.6022 2.5554 0.2974 H 0 0 0 0 0 0 1.7931 3.5388 1.4930 H 0 0 0 0 0 0 -0.3007 2.2697 1.1886 H 0 0 0 0 0 0 0.1457 4.0939 -0.2826 H 0 0 0 0 0 0 -1.2899 3.5660 -2.1223 H 0 0 0 0 0 0 -1.9531 2.9580 -0.6168 H 0 0 0 0 0 0 -1.8830 1.3067 -2.4384 H 0 0 0 0 0 0 3.2211 0.4972 -0.0343 H 0 0 0 0 0 0 4.7576 1.0224 1.8004 H 0 0 0 0 0 0 4.5949 -0.6517 2.3197 H 0 0 0 0 0 0 5.4721 -1.4122 0.0877 H 0 0 0 0 0 0 5.6629 0.2526 -0.4080 H 0 0 0 0 0 0 7.2946 0.6201 1.4839 H 0 0 0 0 0 0 7.1253 -1.0631 1.9436 H 0 0 0 0 0 0 7.6877 -2.8510 -0.1886 H 0 0 0 0 0 0 9.8841 -2.6361 -1.8577 H 0 0 0 0 0 0 9.1785 1.0806 -0.0989 H 0 0 0 0 0 0 3.0269 1.7972 2.5524 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 27 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 M END > ZINC03815105 > 35 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_32 > 5_R_7_4_6_35 > 9_S_17_8_10_39 > 10_R_9_14_11_40 > 12_S_27_18_11_43 > 14_S_15_13_10_46 > -21.3393 > 8.92348e-05 > 1 $$$$ ZINC00837641 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.7713 1.1943 -1.3229 C 0 0 0 0 0 0 -5.0397 1.3348 -0.7266 C 0 0 0 0 0 0 -5.1813 1.2115 0.6678 C 0 0 0 0 0 0 -4.0546 0.9477 1.4674 C 0 0 0 0 0 0 -2.7855 0.8076 0.8734 C 0 0 0 0 0 0 -2.6380 0.9301 -0.5262 C 0 0 0 0 0 0 -1.4376 0.7981 -1.1200 N 0 0 0 0 0 0 -0.1807 0.9542 -0.6506 C 0 0 0 0 0 0 0.5126 2.1548 -0.8902 C 0 0 0 0 0 0 1.8297 2.3254 -0.4103 C 0 0 0 0 0 0 2.4574 1.2789 0.3134 C 0 0 0 0 0 0 1.7629 0.0714 0.5429 C 0 0 0 0 0 0 0.4515 -0.0927 0.0577 C 0 0 0 0 0 0 -0.2453 -1.2252 0.2357 N 0 0 0 0 0 0 0.0747 -2.5056 -0.0001 C 0 0 0 0 0 0 -0.4583 -3.1587 -1.1297 C 0 0 0 0 0 0 -0.1338 -4.5057 -1.3836 C 0 0 0 0 0 0 0.7182 -5.2026 -0.5066 C 0 0 0 0 0 0 1.2444 -4.5551 0.6267 C 0 0 0 0 0 0 0.9211 -3.2083 0.8819 C 0 0 0 0 0 0 1.0290 -6.4966 -0.7521 F 0 0 0 0 0 0 3.8575 1.4559 0.8324 C 0 0 0 0 0 0 4.4363 0.5762 1.4600 O 0 0 0 0 0 0 4.4413 2.6373 0.5701 N 0 0 0 0 0 0 3.8091 3.6925 -0.1611 N 0 0 0 0 0 0 2.5655 3.6120 -0.6632 C 0 0 0 0 0 0 2.0618 4.5353 -1.2932 O 0 0 0 0 0 0 -6.4007 1.3466 1.2383 F 0 0 0 0 0 0 -3.6840 1.2910 -2.3950 H 0 0 0 0 0 0 -5.9079 1.5370 -1.3355 H 0 0 0 0 0 0 -4.1658 0.8527 2.5370 H 0 0 0 0 0 0 -1.9321 0.6055 1.5048 H 0 0 0 0 0 0 -1.4829 1.0257 -2.1024 H 0 0 0 0 0 0 0.0340 2.9572 -1.4339 H 0 0 0 0 0 0 2.2446 -0.7252 1.0898 H 0 0 0 0 0 0 -1.1343 -0.9688 -0.1898 H 0 0 0 0 0 0 -1.1109 -2.6317 -1.8102 H 0 0 0 0 0 0 -0.5365 -5.0077 -2.2502 H 0 0 0 0 0 0 1.8929 -5.0943 1.3003 H 0 0 0 0 0 0 1.3182 -2.7221 1.7604 H 0 0 0 0 0 0 5.3765 2.8632 0.8712 H 0 0 0 0 0 0 4.3920 4.5077 -0.2708 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 M END > ZINC00837641 > 36 > CORINA 3.44 0027 09.01.2008 > 1 > -39.0152 > 0.000137458 > 1 $$$$ ZINC03815109 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -4.0401 -4.7181 0.5856 C 0 0 0 0 0 0 -4.4409 -3.2402 0.6989 C 0 0 2 0 0 0 -5.9600 -3.0555 0.5198 C 0 0 0 0 0 0 -6.3638 -1.5759 0.6233 C 0 0 0 0 0 0 -5.5851 -0.7119 -0.3798 C 0 0 0 0 0 0 -4.0655 -0.8835 -0.1887 C 0 0 1 0 0 0 -3.6711 -2.3663 -0.3105 C 0 0 0 0 0 0 -3.3427 -0.1337 -1.2085 N 0 0 2 0 0 0 -3.1737 1.2638 -0.8523 C 0 0 1 0 0 0 -1.7580 1.5482 -0.3106 C 0 0 2 0 0 0 -1.4592 0.8887 1.0462 C 0 0 0 0 0 0 -0.0714 1.2739 1.5921 C 0 0 1 0 0 0 -0.1519 3.3881 0.3132 C 0 0 0 0 0 0 -1.5797 3.0673 -0.1471 C 0 0 1 0 0 0 -1.8951 3.7398 -1.4042 N 0 0 1 0 0 0 -3.2351 3.4152 -1.8882 C 0 0 0 0 0 0 -3.2995 1.9787 -2.1079 N 0 0 1 0 0 0 0.9565 0.6524 0.7750 N 0 0 1 0 0 0 2.1983 0.4419 1.4998 C 0 0 0 0 0 0 3.2574 -0.0398 0.4985 C 0 0 0 0 0 0 4.6496 -0.1971 1.1336 C 0 0 0 0 0 0 5.6118 -1.8853 -0.4241 C 0 0 0 0 0 0 6.7291 -2.1463 -1.4519 C 0 0 0 0 0 0 7.9858 -1.8985 -0.8379 O 0 0 0 0 0 0 8.1397 -0.5512 -0.4159 C 0 0 0 0 0 0 7.0702 -0.2409 0.6481 C 0 0 0 0 0 0 0.1405 2.7210 1.5861 N 0 0 2 0 0 0 5.7025 -0.5061 0.1287 N 0 3 2 0 0 0 -4.2781 -5.1202 -0.3999 H 0 0 0 0 0 0 -2.9705 -4.8509 0.7493 H 0 0 0 0 0 0 -4.5628 -5.3251 1.3257 H 0 0 0 0 0 0 -4.1778 -2.9039 1.7031 H 0 0 0 0 0 0 -6.4997 -3.6342 1.2709 H 0 0 0 0 0 0 -6.2697 -3.4489 -0.4499 H 0 0 0 0 0 0 -6.1799 -1.2156 1.6363 H 0 0 0 0 0 0 -7.4354 -1.4709 0.4496 H 0 0 0 0 0 0 -5.8764 0.3320 -0.2582 H 0 0 0 0 0 0 -5.8726 -0.9951 -1.3936 H 0 0 0 0 0 0 -3.7870 -0.5364 0.8068 H 0 0 0 0 0 0 -3.8665 -2.7223 -1.3234 H 0 0 0 0 0 0 -2.5980 -2.4743 -0.1480 H 0 0 0 0 0 0 -3.9048 -0.1586 -2.0482 H 0 0 0 0 0 0 -3.9486 1.6059 -0.1627 H 0 0 0 0 0 0 -1.0251 1.1863 -1.0337 H 0 0 0 0 0 0 -1.5396 -0.1951 0.9650 H 0 0 0 0 0 0 -2.2216 1.1939 1.7642 H 0 0 0 0 0 0 0.0005 0.8903 2.6126 H 0 0 0 0 0 0 0.5610 3.0714 -0.4499 H 0 0 0 0 0 0 -0.0290 4.4657 0.4256 H 0 0 0 0 0 0 -2.2732 3.4167 0.6204 H 0 0 0 0 0 0 -1.8229 4.7456 -1.2691 H 0 0 0 0 0 0 -3.4308 3.9278 -2.8316 H 0 0 0 0 0 0 -4.0066 3.7343 -1.1839 H 0 0 0 0 0 0 -2.5004 1.7527 -2.6833 H 0 0 0 0 0 0 0.5742 -0.2197 0.4257 H 0 0 0 0 0 0 2.5167 1.3769 1.9639 H 0 0 0 0 0 0 2.0481 -0.2868 2.2988 H 0 0 0 0 0 0 2.9253 -0.9842 0.0663 H 0 0 0 0 0 0 3.3122 0.6771 -0.3231 H 0 0 0 0 0 0 4.8998 0.7415 1.6322 H 0 0 0 0 0 0 4.6317 -0.9617 1.9129 H 0 0 0 0 0 0 5.6866 -2.6137 0.3860 H 0 0 0 0 0 0 4.6470 -2.0483 -0.9051 H 0 0 0 0 0 0 6.6973 -3.1831 -1.7893 H 0 0 0 0 0 0 6.6083 -1.5201 -2.3378 H 0 0 0 0 0 0 9.1385 -0.4224 0.0030 H 0 0 0 0 0 0 8.0622 0.1264 -1.2681 H 0 0 0 0 0 0 7.1604 0.8015 0.9591 H 0 0 0 0 0 0 7.2522 -0.8511 1.5353 H 0 0 0 0 0 0 1.0839 2.9434 1.8770 H 0 0 0 0 0 0 5.5578 0.1354 -0.6406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 18 1 0 0 0 12 27 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 28 1 0 0 0 21 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 62 1 0 0 0 22 63 1 0 0 0 23 24 1 0 0 0 23 64 1 0 0 0 23 65 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 66 1 0 0 0 25 67 1 0 0 0 26 28 1 0 0 0 26 68 1 0 0 0 26 69 1 0 0 0 27 70 1 0 0 0 28 71 1 0 0 0 M CHG 1 28 1 M END > ZINC03815109 > 37 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_32 > 6_S_8_7_5_39 > 9_R_17_8_10_43 > 10_R_9_14_11_44 > 12_S_27_18_11_47 > 14_S_15_13_10_50 > 28_ANS_21_22_26_71 > 4.93131 > 6.36732e-05 > 1 $$$$ ZINC03815122 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.8117 0.1356 -1.0335 C 0 0 0 0 0 0 -4.6585 0.9449 -1.0225 C 0 0 0 0 0 0 -3.4197 0.4183 -0.5938 C 0 0 0 0 0 0 -3.3493 -0.9320 -0.1902 C 0 0 0 0 0 0 -4.5016 -1.7418 -0.2019 C 0 0 0 0 0 0 -5.7343 -1.2089 -0.6219 C 0 0 0 0 0 0 -4.3782 -3.6709 0.3817 Br 0 0 0 0 0 0 -2.2969 1.1629 -0.5861 N 0 0 0 0 0 0 -1.9521 2.4125 -0.2230 C 0 0 0 0 0 0 -0.5865 2.6676 0.0067 C 0 0 0 0 0 0 -0.2814 3.9987 0.3954 C 0 0 0 0 0 0 1.0856 4.2476 0.6233 C 0 0 0 0 0 0 2.0306 3.2919 0.4846 N 0 0 0 0 0 0 1.6033 2.0923 0.1192 C 0 0 0 0 0 0 0.3654 1.7116 -0.1276 N 0 0 0 0 0 0 2.5347 1.1042 -0.0253 N 0 0 0 0 0 0 3.9578 1.2207 0.2450 C 0 0 0 0 0 0 4.7227 -0.0637 -0.1058 C 0 0 0 0 0 0 6.2318 0.0765 0.1686 C 0 0 0 0 0 0 6.7940 -2.3171 0.5635 C 0 0 0 0 0 0 7.6445 -3.5025 0.0688 C 0 0 0 0 0 0 9.0098 -3.1121 0.0460 O 0 0 0 0 0 0 9.2640 -2.0386 -0.8482 C 0 0 0 0 0 0 8.4694 -0.8056 -0.3788 C 0 0 0 0 0 0 -1.2389 4.9368 0.5336 N 0 0 0 0 0 0 -2.4967 4.5654 0.2933 C 0 0 0 0 0 0 -2.9022 3.3527 -0.0756 N 0 0 0 0 0 0 7.0169 -1.1073 -0.2752 N 0 3 0 0 0 0 -6.7553 0.5482 -1.3594 H 0 0 0 0 0 0 -4.7348 1.9727 -1.3478 H 0 0 0 0 0 0 -2.4161 -1.3636 0.1381 H 0 0 0 0 0 0 -6.6163 -1.8329 -0.6292 H 0 0 0 0 0 0 -1.4285 0.6388 -0.5841 H 0 0 0 0 0 0 1.4218 5.2289 0.9232 H 0 0 0 0 0 0 2.1329 0.2159 -0.2779 H 0 0 0 0 0 0 4.3479 2.0653 -0.3263 H 0 0 0 0 0 0 4.0882 1.4704 1.2996 H 0 0 0 0 0 0 4.3037 -0.8864 0.4743 H 0 0 0 0 0 0 4.5581 -0.2998 -1.1584 H 0 0 0 0 0 0 6.5898 0.9596 -0.3648 H 0 0 0 0 0 0 6.4093 0.2698 1.2287 H 0 0 0 0 0 0 7.0483 -2.0976 1.6026 H 0 0 0 0 0 0 5.7436 -2.6092 0.5526 H 0 0 0 0 0 0 7.5306 -4.3550 0.7396 H 0 0 0 0 0 0 7.3271 -3.8332 -0.9218 H 0 0 0 0 0 0 10.3331 -1.8220 -0.8480 H 0 0 0 0 0 0 8.9966 -2.3204 -1.8682 H 0 0 0 0 0 0 8.6351 0.0187 -1.0750 H 0 0 0 0 0 0 8.8479 -0.4781 0.5919 H 0 0 0 0 0 0 -3.2603 5.3208 0.4087 H 0 0 0 0 0 0 6.7029 -1.3268 -1.2116 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 27 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 28 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 28 1 M END > ZINC03815122 > 37 > CORINA 3.44 0027 09.01.2008 > 1 > -78.962 > 9.86249e-05 > 1 $$$$ ZINC03815147 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -4.2002 0.3460 -2.0194 C 0 0 0 0 0 0 -2.9290 0.8439 -1.6717 C 0 0 0 0 0 0 -2.3274 0.4785 -0.4461 C 0 0 0 0 0 0 -3.0118 -0.4033 0.4183 C 0 0 0 0 0 0 -4.2809 -0.9045 0.0684 C 0 0 0 0 0 0 -4.8772 -0.5299 -1.1494 C 0 0 0 0 0 0 -5.2333 -2.1751 1.3147 Br 0 0 0 0 0 0 -1.0999 0.9213 -0.0995 N 0 0 0 0 0 0 -0.4314 2.0893 -0.2255 C 0 0 0 0 0 0 0.9388 2.1763 0.1134 C 0 0 0 0 0 0 1.7082 1.0646 0.5439 C 0 0 0 0 0 0 3.0756 1.2365 0.8612 C 0 0 0 0 0 0 3.6333 2.5238 0.7577 C 0 0 0 0 0 0 2.8850 3.6308 0.3252 C 0 0 0 0 0 0 1.5265 3.4635 -0.0143 C 0 0 0 0 0 0 0.8024 4.5045 -0.4553 N 0 0 0 0 0 0 -0.4723 4.2982 -0.7664 C 0 0 0 0 0 0 -1.1189 3.1426 -0.6807 N 0 0 0 0 0 0 4.9366 2.3130 1.1622 N 0 0 0 0 0 0 5.1401 0.9664 1.4714 C 0 0 0 0 0 0 3.9924 0.2311 1.2799 C 0 0 0 0 0 0 3.7779 -1.2490 1.4561 C 0 0 0 0 0 0 3.1816 -3.2649 0.1503 C 0 0 0 0 0 0 3.2381 -3.9166 -1.2442 C 0 0 0 0 0 0 4.5942 -3.9877 -1.6613 O 0 0 0 0 0 0 5.2028 -2.7107 -1.7956 C 0 0 0 0 0 0 5.2133 -2.0218 -0.4195 C 0 0 0 0 0 0 3.8378 -1.9321 0.1404 N 0 3 0 0 0 0 -4.6572 0.6399 -2.9533 H 0 0 0 0 0 0 -2.4266 1.5179 -2.3514 H 0 0 0 0 0 0 -2.5849 -0.7034 1.3631 H 0 0 0 0 0 0 -5.8528 -0.9136 -1.4120 H 0 0 0 0 0 0 -0.6748 0.3603 0.6148 H 0 0 0 0 0 0 1.2545 0.0904 0.6255 H 0 0 0 0 0 0 3.3406 4.6073 0.2451 H 0 0 0 0 0 0 -1.0324 5.1474 -1.1274 H 0 0 0 0 0 0 5.6517 3.0269 1.2475 H 0 0 0 0 0 0 6.1199 0.6541 1.8097 H 0 0 0 0 0 0 2.8008 -1.3917 1.9207 H 0 0 0 0 0 0 4.5171 -1.6601 2.1462 H 0 0 0 0 0 0 3.6763 -3.9131 0.8767 H 0 0 0 0 0 0 2.1413 -3.1714 0.4672 H 0 0 0 0 0 0 2.8245 -4.9253 -1.2075 H 0 0 0 0 0 0 2.6459 -3.3562 -1.9699 H 0 0 0 0 0 0 6.2221 -2.8393 -2.1621 H 0 0 0 0 0 0 4.6714 -2.1109 -2.5368 H 0 0 0 0 0 0 5.6512 -1.0276 -0.5207 H 0 0 0 0 0 0 5.8557 -2.5807 0.2639 H 0 0 0 0 0 0 3.3088 -1.3397 -0.4864 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 28 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M CHG 1 28 1 M END > ZINC03815147 > 38 > CORINA 3.44 0027 09.01.2008 > 1 > -21.9788 > 8.69555e-05 > 1 $$$$ ZINC03815178 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -8.1317 2.4648 -1.1487 C 0 0 0 0 0 0 -6.8964 2.3192 -0.2483 C 0 0 2 0 0 0 -6.1241 3.6469 -0.1351 C 0 0 0 0 0 0 -4.8858 3.4992 0.7629 C 0 0 0 0 0 0 -3.9647 2.3737 0.2684 C 0 0 0 0 0 0 -4.7310 1.0389 0.1644 C 0 0 1 0 0 0 -5.9651 1.1959 -0.7433 C 0 0 0 0 0 0 -3.8813 0.0010 -0.4119 N 0 0 2 0 0 0 -2.9549 -0.5934 0.5415 C 0 0 2 0 0 0 -1.9134 -1.4630 -0.2035 C 0 0 1 0 0 0 -0.8977 -0.6256 -1.0118 C 0 0 0 0 0 0 0.8123 -2.3721 -0.8731 C 0 0 2 0 0 0 -0.0879 -3.1730 0.0968 C 0 0 0 0 0 0 -1.1147 -2.2866 0.8218 C 0 0 2 0 0 0 -2.0262 -3.0861 1.6346 N 0 0 1 0 0 0 -2.9542 -2.2180 2.3460 C 0 0 0 0 0 0 -3.7529 -1.4574 1.3954 N 0 0 2 0 0 0 1.8135 -1.6021 -0.1504 N 0 0 1 0 0 0 2.8292 -1.0587 -1.0396 C 0 0 0 0 0 0 3.9711 -0.4799 -0.1947 C 0 0 0 0 0 0 5.1225 0.0528 -1.0650 C 0 0 0 0 0 0 7.0814 1.5551 -1.0683 C 0 0 0 0 0 0 8.2016 2.1726 -0.2104 C 0 0 0 0 0 0 8.9494 1.1243 0.3887 O 0 0 0 0 0 0 8.1724 0.3198 1.2645 C 0 0 0 0 0 0 7.0486 -0.3558 0.4566 C 0 0 0 0 0 0 0.0401 -1.4867 -1.7396 N 0 0 1 0 0 0 6.2199 0.6529 -0.2592 N 0 3 2 0 0 0 -7.8538 2.7367 -2.1675 H 0 0 0 0 0 0 -8.6957 1.5327 -1.1962 H 0 0 0 0 0 0 -8.8055 3.2348 -0.7714 H 0 0 0 0 0 0 -7.2473 2.0468 0.7487 H 0 0 0 0 0 0 -6.7753 4.4247 0.2664 H 0 0 0 0 0 0 -5.8187 3.9845 -1.1267 H 0 0 0 0 0 0 -5.2012 3.2882 1.7858 H 0 0 0 0 0 0 -4.3384 4.4416 0.7978 H 0 0 0 0 0 0 -3.1208 2.2846 0.9521 H 0 0 0 0 0 0 -3.5537 2.6505 -0.7034 H 0 0 0 0 0 0 -5.0756 0.7355 1.1552 H 0 0 0 0 0 0 -5.6555 1.4066 -1.7680 H 0 0 0 0 0 0 -6.5149 0.2539 -0.7753 H 0 0 0 0 0 0 -3.3899 0.3938 -1.2018 H 0 0 0 0 0 0 -2.4477 0.1625 1.1430 H 0 0 0 0 0 0 -2.4381 -2.1396 -0.8815 H 0 0 0 0 0 0 -1.4231 -0.0040 -1.7371 H 0 0 0 0 0 0 -0.3565 0.0557 -0.3548 H 0 0 0 0 0 0 1.3373 -3.0930 -1.5039 H 0 0 0 0 0 0 0.5255 -3.7110 0.8216 H 0 0 0 0 0 0 -0.6139 -3.9411 -0.4722 H 0 0 0 0 0 0 -0.5775 -1.6074 1.4854 H 0 0 0 0 0 0 -2.5195 -3.7775 1.0866 H 0 0 0 0 0 0 -3.6133 -2.8215 2.9726 H 0 0 0 0 0 0 -2.4134 -1.5415 3.0108 H 0 0 0 0 0 0 -4.3608 -2.0417 0.8401 H 0 0 0 0 0 0 1.3447 -0.8793 0.3756 H 0 0 0 0 0 0 3.2103 -1.8513 -1.6862 H 0 0 0 0 0 0 2.3924 -0.2951 -1.6863 H 0 0 0 0 0 0 3.5827 0.3181 0.4396 H 0 0 0 0 0 0 4.3302 -1.2644 0.4722 H 0 0 0 0 0 0 5.5166 -0.7399 -1.7043 H 0 0 0 0 0 0 4.7123 0.8092 -1.7371 H 0 0 0 0 0 0 7.5234 0.9970 -1.8965 H 0 0 0 0 0 0 6.4820 2.3528 -1.5108 H 0 0 0 0 0 0 8.8672 2.7724 -0.8325 H 0 0 0 0 0 0 7.7966 2.8370 0.5550 H 0 0 0 0 0 0 8.8167 -0.4342 1.7188 H 0 0 0 0 0 0 7.7683 0.9244 2.0783 H 0 0 0 0 0 0 6.4371 -0.9519 1.1344 H 0 0 0 0 0 0 7.4872 -1.0507 -0.2625 H 0 0 0 0 0 0 -0.4959 -2.0643 -2.3787 H 0 0 0 0 0 0 5.7763 1.2308 0.4427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 27 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 27 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 28 1 0 0 0 21 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 62 1 0 0 0 22 63 1 0 0 0 23 24 1 0 0 0 23 64 1 0 0 0 23 65 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 66 1 0 0 0 25 67 1 0 0 0 26 28 1 0 0 0 26 68 1 0 0 0 26 69 1 0 0 0 27 70 1 0 0 0 28 71 1 0 0 0 M CHG 1 28 1 M END > ZINC03815178 > 39 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_32 > 6_S_8_7_5_39 > 9_S_17_8_10_43 > 10_S_9_14_11_44 > 12_R_27_18_13_47 > 14_S_15_10_13_50 > 28_ANS_21_22_26_71 > 63.7423 > 6.49306e-05 > 1 $$$$ ZINC03815155 3D Structure written by MMmdl. 76 79 0 0 1 0 999 V2000 -8.4537 2.6511 -1.2939 C 0 0 0 0 0 0 -7.2229 2.5245 -0.3846 C 0 0 2 0 0 0 -6.4194 3.8377 -0.3410 C 0 0 0 0 0 0 -5.1855 3.7089 0.5658 C 0 0 0 0 0 0 -4.2909 2.5373 0.1337 C 0 0 0 0 0 0 -5.0886 1.2174 0.1000 C 0 0 1 0 0 0 -6.3183 1.3546 -0.8169 C 0 0 0 0 0 0 -4.2638 0.1296 -0.4186 N 0 0 2 0 0 0 -3.3451 -0.4337 0.5605 C 0 0 2 0 0 0 -2.3433 -1.3839 -0.1397 C 0 0 1 0 0 0 -1.3028 -0.6329 -1.0001 C 0 0 0 0 0 0 0.3364 -2.4405 -0.7776 C 0 0 2 0 0 0 -0.5876 -3.1477 0.2408 C 0 0 0 0 0 0 -1.5669 -2.1788 0.9241 C 0 0 2 0 0 0 -2.4957 -2.8926 1.7935 N 0 0 1 0 0 0 -3.3807 -1.9495 2.4630 C 0 0 0 0 0 0 -4.1591 -1.2130 1.4778 N 0 0 2 0 0 0 1.3793 -1.6790 -0.1043 N 0 0 1 0 0 0 2.3861 -1.1944 -1.0341 C 0 0 0 0 0 0 3.5997 -0.7225 -0.2235 C 0 0 0 0 0 0 4.7832 -0.3185 -1.1195 C 0 0 0 0 0 0 5.9984 1.1523 0.4878 C 0 0 0 0 0 0 7.3047 1.3578 1.2955 C 0 0 0 0 0 0 8.5545 0.0787 -0.3984 C 0 0 0 0 0 0 7.2485 -0.1243 -1.2070 C 0 0 0 0 0 0 9.7707 1.5196 1.2019 C 0 0 0 0 0 0 -0.4013 -1.5668 -1.6846 N 0 0 1 0 0 0 6.0347 -0.0879 -0.3418 N 0 3 2 0 0 0 8.5164 1.3156 0.4304 N 0 3 2 0 0 0 -8.1695 2.8616 -2.3254 H 0 0 0 0 0 0 -9.0402 1.7316 -1.2925 H 0 0 0 0 0 0 -9.1094 3.4558 -0.9595 H 0 0 0 0 0 0 -7.5814 2.3145 0.6247 H 0 0 0 0 0 0 -7.0528 4.6506 0.0177 H 0 0 0 0 0 0 -6.1065 4.1152 -1.3487 H 0 0 0 0 0 0 -5.5073 3.5603 1.5977 H 0 0 0 0 0 0 -4.6169 4.6392 0.5518 H 0 0 0 0 0 0 -3.4502 2.4649 0.8232 H 0 0 0 0 0 0 -3.8736 2.7522 -0.8509 H 0 0 0 0 0 0 -5.4415 0.9768 1.1050 H 0 0 0 0 0 0 -6.0043 1.5025 -1.8512 H 0 0 0 0 0 0 -6.8911 0.4259 -0.7990 H 0 0 0 0 0 0 -3.7789 0.4602 -1.2401 H 0 0 0 0 0 0 -2.8060 0.3416 1.1068 H 0 0 0 0 0 0 -2.9000 -2.0771 -0.7742 H 0 0 0 0 0 0 -1.8119 -0.0341 -1.7558 H 0 0 0 0 0 0 -0.7332 0.0643 -0.3853 H 0 0 0 0 0 0 0.8201 -3.2172 -1.3741 H 0 0 0 0 0 0 0.0071 -3.6745 0.9890 H 0 0 0 0 0 0 -1.1541 -3.9202 -0.2818 H 0 0 0 0 0 0 -0.9952 -1.4850 1.5418 H 0 0 0 0 0 0 -3.0292 -3.5921 1.2945 H 0 0 0 0 0 0 -2.8067 -1.2579 3.0829 H 0 0 0 0 0 0 -4.0564 -2.4891 3.1292 H 0 0 0 0 0 0 -4.8124 -1.7962 0.9740 H 0 0 0 0 0 0 0.9270 -0.9296 0.4008 H 0 0 0 0 0 0 2.6761 -2.0036 -1.7074 H 0 0 0 0 0 0 1.9755 -0.3916 -1.6504 H 0 0 0 0 0 0 3.2897 0.1069 0.4133 H 0 0 0 0 0 0 3.9021 -1.5340 0.4418 H 0 0 0 0 0 0 4.9515 -1.1302 -1.8311 H 0 0 0 0 0 0 4.5261 0.5591 -1.7168 H 0 0 0 0 0 0 5.8194 2.0165 -0.1561 H 0 0 0 0 0 0 5.1600 1.1162 1.1858 H 0 0 0 0 0 0 7.2617 2.3159 1.8193 H 0 0 0 0 0 0 7.3836 0.5922 2.0712 H 0 0 0 0 0 0 9.4040 0.1232 -1.0842 H 0 0 0 0 0 0 8.7297 -0.7867 0.2453 H 0 0 0 0 0 0 7.2981 -1.0811 -1.7324 H 0 0 0 0 0 0 7.1668 0.6427 -1.9809 H 0 0 0 0 0 0 9.9355 0.7201 1.9272 H 0 0 0 0 0 0 10.6388 1.5529 0.5403 H 0 0 0 0 0 0 9.7475 2.4649 1.7481 H 0 0 0 0 0 0 -0.9724 -2.1529 -2.2863 H 0 0 0 0 0 0 6.0876 -0.8833 0.2854 H 0 0 0 0 0 0 8.4733 2.1091 -0.2002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 27 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 27 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 20 60 1 0 0 0 21 28 1 0 0 0 21 61 1 0 0 0 21 62 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 63 1 0 0 0 22 64 1 0 0 0 23 29 1 0 0 0 23 65 1 0 0 0 23 66 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 67 1 0 0 0 24 68 1 0 0 0 25 28 1 0 0 0 25 69 1 0 0 0 25 70 1 0 0 0 26 29 1 0 0 0 26 71 1 0 0 0 26 72 1 0 0 0 26 73 1 0 0 0 27 74 1 0 0 0 28 75 1 0 0 0 29 76 1 0 0 0 M CHG 2 28 1 29 1 M END > ZINC03815155 > 39 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_33 > 6_S_8_7_5_40 > 9_S_17_8_10_44 > 10_S_9_14_11_45 > 12_R_27_18_13_48 > 14_S_15_10_13_51 > 28_ANS_21_22_25_75 > 29_ANS_23_24_26_76 > 139.679 > 6.93338e-05 > 1 $$$$ ZINC04617805 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.5015 5.7090 -0.2215 C 0 0 0 0 0 0 2.4090 4.2919 -0.1867 O 0 0 0 0 0 0 1.1556 3.7157 -0.2323 C 0 0 0 0 0 0 -0.0473 4.4570 -0.2708 C 0 0 0 0 0 0 -1.3006 3.8215 -0.3131 C 0 0 0 0 0 0 -1.3495 2.4089 -0.3203 C 0 0 0 0 0 0 -0.1562 1.6531 -0.2822 C 0 0 0 0 0 0 1.0999 2.3041 -0.2322 C 0 0 0 0 0 0 2.3050 1.6379 -0.1904 O 0 0 0 0 0 0 2.3153 0.2377 0.0180 C 0 0 0 0 0 0 3.7875 -0.1644 0.1682 C 0 0 0 0 0 0 3.9810 -1.6661 0.4378 C 0 0 0 0 0 0 6.2534 -1.9693 -0.5349 C 0 0 0 0 0 0 7.7100 -2.3582 -0.2182 C 0 0 0 0 0 0 7.7214 -3.6451 0.3829 O 0 0 0 0 0 0 7.0212 -3.6858 1.6177 C 0 0 0 0 0 0 5.5418 -3.3437 1.3584 C 0 0 0 0 0 0 -2.6375 1.8371 -0.3671 C 0 0 0 0 0 0 -3.7390 2.5963 -0.3949 N 0 0 0 0 0 0 -3.5763 3.9115 -0.3841 C 0 0 0 0 0 0 -2.4189 4.5579 -0.3446 N 0 0 0 0 0 0 -2.8182 0.5005 -0.3851 N 0 0 0 0 0 0 -4.0908 -0.2034 -0.3294 C 0 0 1 0 0 0 -4.9169 -0.3543 -1.5877 C 0 0 0 0 0 0 -4.2238 -1.5581 -0.9895 C 0 0 2 0 0 0 -5.0030 -2.6797 -0.3591 C 0 0 0 0 0 0 -4.6383 -4.0192 -0.6207 C 0 0 0 0 0 0 -5.3529 -5.0866 -0.0428 C 0 0 0 0 0 0 -6.4445 -4.8257 0.8056 C 0 0 0 0 0 0 -6.8204 -3.4963 1.0718 C 0 0 0 0 0 0 -6.1046 -2.4311 0.4920 C 0 0 0 0 0 0 5.4042 -2.0241 0.6869 N 0 3 0 0 0 0 2.0664 6.1150 -1.1358 H 0 0 0 0 0 0 2.0142 6.1616 0.6431 H 0 0 0 0 0 0 3.5509 6.0024 -0.1984 H 0 0 0 0 0 0 -0.0545 5.5341 -0.2682 H 0 0 0 0 0 0 -0.2152 0.5792 -0.2967 H 0 0 0 0 0 0 1.7567 -0.0191 0.9200 H 0 0 0 0 0 0 1.8646 -0.2784 -0.8313 H 0 0 0 0 0 0 4.3097 0.1363 -0.7404 H 0 0 0 0 0 0 4.2221 0.4188 0.9815 H 0 0 0 0 0 0 3.3880 -1.9298 1.3159 H 0 0 0 0 0 0 3.5824 -2.2580 -0.3888 H 0 0 0 0 0 0 5.8545 -2.6464 -1.2930 H 0 0 0 0 0 0 6.2438 -0.9699 -0.9709 H 0 0 0 0 0 0 8.3005 -2.3895 -1.1348 H 0 0 0 0 0 0 8.1828 -1.6267 0.4395 H 0 0 0 0 0 0 7.1091 -4.6865 2.0427 H 0 0 0 0 0 0 7.4704 -2.9953 2.3338 H 0 0 0 0 0 0 4.9989 -3.3440 2.3054 H 0 0 0 0 0 0 5.0926 -4.1219 0.7377 H 0 0 0 0 0 0 -4.4724 4.5141 -0.4085 H 0 0 0 0 0 0 -2.0000 -0.0751 -0.3137 H 0 0 0 0 0 0 -4.6200 -0.0077 0.6016 H 0 0 0 0 0 0 -4.5090 0.0689 -2.5033 H 0 0 0 0 0 0 -5.9983 -0.2843 -1.4868 H 0 0 0 0 0 0 -3.3644 -1.9399 -1.5373 H 0 0 0 0 0 0 -3.8076 -4.2382 -1.2752 H 0 0 0 0 0 0 -5.0675 -6.1070 -0.2541 H 0 0 0 0 0 0 -6.9967 -5.6430 1.2469 H 0 0 0 0 0 0 -7.6623 -3.2924 1.7178 H 0 0 0 0 0 0 -6.4166 -1.4189 0.7045 H 0 0 0 0 0 0 5.7658 -1.3347 1.3337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 36 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 32 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 32 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 M CHG 1 32 1 M END > ZINC04617805 > 40 > CORINA 3.44 0027 09.01.2008 > 1 > 23_S_22_25_24_54 > 25_R_23_26_24_57 > -43.7943 > 0.000115643 > 1 $$$$ ZINC04617806 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.4561 -5.7370 -0.2736 C 0 0 0 0 0 0 2.3760 -4.3189 -0.2538 O 0 0 0 0 0 0 1.1267 -3.7324 -0.2776 C 0 0 0 0 0 0 -0.0822 -4.4640 -0.3116 C 0 0 0 0 0 0 -1.3308 -3.8184 -0.3333 C 0 0 0 0 0 0 -1.3688 -2.4055 -0.3217 C 0 0 0 0 0 0 -0.1692 -1.6593 -0.2897 C 0 0 0 0 0 0 1.0825 -2.3204 -0.2644 C 0 0 0 0 0 0 2.2945 -1.6658 -0.2299 O 0 0 0 0 0 0 2.3202 -0.2538 -0.1325 C 0 0 0 0 0 0 3.7982 0.1432 -0.0360 C 0 0 0 0 0 0 4.0125 1.6630 0.0625 C 0 0 0 0 0 0 6.1506 1.7022 1.3383 C 0 0 0 0 0 0 7.6319 2.1218 1.2884 C 0 0 0 0 0 0 7.7068 3.5082 0.9888 O 0 0 0 0 0 0 7.1585 3.8308 -0.2808 C 0 0 0 0 0 0 5.6610 3.4698 -0.2789 C 0 0 0 0 0 0 -2.6529 -1.8235 -0.3451 C 0 0 0 0 0 0 -3.7603 -2.5739 -0.3754 N 0 0 0 0 0 0 -3.6077 -3.8903 -0.3845 C 0 0 0 0 0 0 -2.4550 -4.5459 -0.3644 N 0 0 0 0 0 0 -2.8236 -0.4854 -0.3386 N 0 0 0 0 0 0 -4.0915 0.2255 -0.2630 C 0 0 2 0 0 0 -4.9238 0.4027 -1.5137 C 0 0 0 0 0 0 -4.2200 1.5919 -0.8993 C 0 0 1 0 0 0 -4.9890 2.7073 -0.2458 C 0 0 0 0 0 0 -6.0876 2.4507 0.6068 C 0 0 0 0 0 0 -6.7938 3.5102 1.2087 C 0 0 0 0 0 0 -6.4112 4.8416 0.9634 C 0 0 0 0 0 0 -5.3225 5.1106 0.1138 C 0 0 0 0 0 0 -4.6175 4.0489 -0.4862 C 0 0 0 0 0 0 5.4529 2.0385 0.0666 N 0 3 0 0 0 0 1.9715 -6.1760 0.5995 H 0 0 0 0 0 0 3.5031 -6.0392 -0.2552 H 0 0 0 0 0 0 2.0106 -6.1490 -1.1802 H 0 0 0 0 0 0 -0.0978 -5.5409 -0.3218 H 0 0 0 0 0 0 -0.2212 -0.5850 -0.2880 H 0 0 0 0 0 0 1.8596 0.1965 -1.0134 H 0 0 0 0 0 0 1.7796 0.0802 0.7549 H 0 0 0 0 0 0 4.2221 -0.3636 0.8312 H 0 0 0 0 0 0 4.3195 -0.2514 -0.9094 H 0 0 0 0 0 0 3.5240 2.1281 -0.7961 H 0 0 0 0 0 0 3.5166 2.0630 0.9494 H 0 0 0 0 0 0 5.6597 2.2059 2.1736 H 0 0 0 0 0 0 6.0954 0.6323 1.5414 H 0 0 0 0 0 0 8.1086 1.9410 2.2527 H 0 0 0 0 0 0 8.1847 1.5418 0.5471 H 0 0 0 0 0 0 7.2900 4.8982 -0.4633 H 0 0 0 0 0 0 7.6945 3.3042 -1.0726 H 0 0 0 0 0 0 5.2349 3.6873 -1.2601 H 0 0 0 0 0 0 5.1359 4.1026 0.4398 H 0 0 0 0 0 0 -4.5085 -4.4857 -0.4096 H 0 0 0 0 0 0 -2.0027 0.0803 -0.2294 H 0 0 0 0 0 0 -4.6163 0.0174 0.6677 H 0 0 0 0 0 0 -4.5238 -0.0074 -2.4387 H 0 0 0 0 0 0 -6.0050 0.3373 -1.4076 H 0 0 0 0 0 0 -3.3612 1.9778 -1.4452 H 0 0 0 0 0 0 -6.4045 1.4370 0.8039 H 0 0 0 0 0 0 -7.6332 3.3002 1.8560 H 0 0 0 0 0 0 -6.9558 5.6545 1.4221 H 0 0 0 0 0 0 -5.0318 6.1327 -0.0811 H 0 0 0 0 0 0 -3.7888 4.2742 -1.1411 H 0 0 0 0 0 0 5.8936 1.4995 -0.6680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 36 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 32 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 32 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 M CHG 1 32 1 M END > ZINC04617806 > 40 > CORINA 3.44 0027 09.01.2008 > 1 > 23_R_22_25_24_54 > 25_S_23_26_24_57 > -43.7615 > 0.00016497 > 1 $$$$ ZINC04617807 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 1.5644 5.6359 -0.2669 C 0 0 0 0 0 0 0.9007 4.3810 -0.3148 O 0 0 0 0 0 0 1.6653 3.2332 -0.2617 C 0 0 0 0 0 0 3.0747 3.2338 -0.1337 C 0 0 0 0 0 0 3.8083 2.0347 -0.0770 C 0 0 0 0 0 0 3.1112 0.8106 -0.1618 C 0 0 0 0 0 0 1.7057 0.7915 -0.2905 C 0 0 0 0 0 0 0.9754 2.0017 -0.3328 C 0 0 0 0 0 0 -0.3976 2.0534 -0.4426 O 0 0 0 0 0 0 -1.1352 0.8461 -0.3570 C 0 0 0 0 0 0 -2.6189 1.2264 -0.3662 C 0 0 0 0 0 0 -3.5450 0.0018 -0.2857 C 0 0 0 0 0 0 -5.5065 1.0286 0.8519 C 0 0 0 0 0 0 -7.0005 1.3740 0.7058 C 0 0 0 0 0 0 -7.7172 0.1884 0.3922 O 0 0 0 0 0 0 -7.3195 -0.3890 -0.8428 C 0 0 0 0 0 0 -5.8368 -0.7948 -0.7439 C 0 0 0 0 0 0 3.8970 -0.3554 -0.0980 C 0 0 0 0 0 0 5.2253 -0.3033 0.0475 N 0 0 0 0 0 0 5.7781 0.9007 0.1160 C 0 0 0 0 0 0 5.1414 2.0647 0.0591 N 0 0 0 0 0 0 3.3299 -1.5718 -0.1774 N 0 0 0 0 0 0 3.8984 -2.8564 0.1854 C 0 0 1 0 0 0 3.7320 -3.3711 1.5941 C 0 0 0 0 0 0 2.9319 -3.9862 0.4635 C 0 0 1 0 0 0 1.4502 -3.7613 0.3224 C 0 0 0 0 0 0 0.6105 -3.6978 1.4552 C 0 0 0 0 0 0 -0.7741 -3.4830 1.3090 C 0 0 0 0 0 0 -1.3329 -3.3323 0.0254 C 0 0 0 0 0 0 -0.5031 -3.3932 -1.1105 C 0 0 0 0 0 0 0.8807 -3.6086 -0.9601 C 0 0 0 0 0 0 -4.9848 0.3669 -0.3757 N 0 3 0 0 0 0 2.2544 5.7545 -1.1034 H 0 0 0 0 0 0 0.8274 6.4362 -0.3325 H 0 0 0 0 0 0 2.1069 5.7643 0.6707 H 0 0 0 0 0 0 3.6417 4.1471 -0.0690 H 0 0 0 0 0 0 1.1995 -0.1565 -0.3494 H 0 0 0 0 0 0 -0.9042 0.1996 -1.2055 H 0 0 0 0 0 0 -0.8928 0.3107 0.5632 H 0 0 0 0 0 0 -2.7948 1.9021 0.4709 H 0 0 0 0 0 0 -2.8258 1.7957 -1.2736 H 0 0 0 0 0 0 -3.2917 -0.6661 -1.1116 H 0 0 0 0 0 0 -3.3551 -0.5620 0.6302 H 0 0 0 0 0 0 -5.3695 0.3710 1.7129 H 0 0 0 0 0 0 -4.9534 1.9436 1.0656 H 0 0 0 0 0 0 -7.3863 1.7854 1.6394 H 0 0 0 0 0 0 -7.1602 2.1304 -0.0648 H 0 0 0 0 0 0 -7.9388 -1.2648 -1.0409 H 0 0 0 0 0 0 -7.4872 0.3115 -1.6628 H 0 0 0 0 0 0 -5.5117 -1.2141 -1.6978 H 0 0 0 0 0 0 -5.7252 -1.5847 0.0019 H 0 0 0 0 0 0 6.8516 0.9374 0.2296 H 0 0 0 0 0 0 2.3321 -1.6009 -0.3005 H 0 0 0 0 0 0 4.8339 -3.0710 -0.3296 H 0 0 0 0 0 0 4.5590 -3.9503 2.0005 H 0 0 0 0 0 0 3.2239 -2.7247 2.3067 H 0 0 0 0 0 0 3.2117 -4.9877 0.1399 H 0 0 0 0 0 0 1.0283 -3.8256 2.4441 H 0 0 0 0 0 0 -1.4048 -3.4553 2.1860 H 0 0 0 0 0 0 -2.3977 -3.1976 -0.0874 H 0 0 0 0 0 0 -0.9244 -3.2986 -2.1010 H 0 0 0 0 0 0 1.5128 -3.6679 -1.8359 H 0 0 0 0 0 0 -5.0660 1.0339 -1.1326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 36 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 32 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 32 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 M CHG 1 32 1 M END > ZINC04617807 > 40 > CORINA 3.44 0027 09.01.2008 > 1 > 23_S_22_25_24_54 > 25_S_23_26_24_57 > -51.2567 > 8.32328e-05 > 1 $$$$ ZINC03815325 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -1.6858 -5.6180 0.0205 C 0 0 0 0 0 0 -0.9924 -4.3799 0.0814 O 0 0 0 0 0 0 -1.7323 -3.2150 0.0988 C 0 0 0 0 0 0 -3.1446 -3.1805 0.0143 C 0 0 0 0 0 0 -3.8526 -1.9648 0.0282 C 0 0 0 0 0 0 -3.1260 -0.7603 0.1405 C 0 0 0 0 0 0 -1.7172 -0.7762 0.2264 C 0 0 0 0 0 0 -1.0132 -2.0022 0.1968 C 0 0 0 0 0 0 0.3610 -2.0863 0.2617 O 0 0 0 0 0 0 1.1216 -0.8944 0.1626 C 0 0 0 0 0 0 2.5957 -1.3066 0.1060 C 0 0 0 0 0 0 3.5420 -0.1037 -0.0415 C 0 0 0 0 0 0 5.5752 -1.0408 1.0472 C 0 0 0 0 0 0 7.0469 -1.4365 0.8226 C 0 0 0 0 0 0 7.7526 -0.3121 0.3173 O 0 0 0 0 0 0 7.2630 0.1297 -0.9404 C 0 0 0 0 0 0 5.7997 0.5798 -0.7706 C 0 0 0 0 0 0 -3.8868 0.4238 0.1484 C 0 0 0 0 0 0 -5.2197 0.4061 0.0411 N 0 0 0 0 0 0 -5.8012 -0.7821 -0.0589 C 0 0 0 0 0 0 -5.1894 -1.9608 -0.0686 N 0 0 0 0 0 0 -3.2900 1.6234 0.2599 N 0 0 0 0 0 0 -3.8431 2.9367 -0.0129 C 0 0 2 0 0 0 -3.7028 3.5297 -1.3933 C 0 0 0 0 0 0 -2.8629 4.0640 -0.2506 C 0 0 2 0 0 0 -1.3823 3.8068 -0.1641 C 0 0 0 0 0 0 -0.5723 3.8130 -1.3200 C 0 0 0 0 0 0 0.8119 3.5681 -1.2258 C 0 0 0 0 0 0 1.3998 3.3162 0.0288 C 0 0 0 0 0 0 0.5996 3.3069 1.1872 C 0 0 0 0 0 0 -0.7836 3.5536 1.0889 C 0 0 0 0 0 0 4.9640 -0.5113 -0.2029 N 0 3 0 0 0 0 -0.9655 -6.4357 0.0365 H 0 0 0 0 0 0 -2.3488 -5.7466 0.8773 H 0 0 0 0 0 0 -2.2635 -5.7063 -0.9005 H 0 0 0 0 0 0 -3.7336 -4.0782 -0.0695 H 0 0 0 0 0 0 -1.1882 0.1574 0.3095 H 0 0 0 0 0 0 0.8514 -0.3417 -0.7394 H 0 0 0 0 0 0 0.9425 -0.2540 1.0281 H 0 0 0 0 0 0 2.8211 -1.8713 1.0108 H 0 0 0 0 0 0 2.7302 -1.9936 -0.7308 H 0 0 0 0 0 0 3.2305 0.4639 -0.9208 H 0 0 0 0 0 0 3.4367 0.5723 0.8096 H 0 0 0 0 0 0 5.5192 -0.2862 1.8345 H 0 0 0 0 0 0 5.0283 -1.9121 1.4086 H 0 0 0 0 0 0 7.5024 -1.7477 1.7636 H 0 0 0 0 0 0 7.1314 -2.2796 0.1345 H 0 0 0 0 0 0 7.8767 0.9618 -1.2879 H 0 0 0 0 0 0 7.3521 -0.6640 -1.6845 H 0 0 0 0 0 0 5.4031 0.8950 -1.7375 H 0 0 0 0 0 0 5.7618 1.4524 -0.1149 H 0 0 0 0 0 0 -6.8781 -0.7912 -0.1412 H 0 0 0 0 0 0 -2.2895 1.6272 0.3622 H 0 0 0 0 0 0 -4.7607 3.1374 0.5385 H 0 0 0 0 0 0 -3.2244 2.9178 -2.1553 H 0 0 0 0 0 0 -4.5289 4.1458 -1.7436 H 0 0 0 0 0 0 -3.1156 5.0495 0.1380 H 0 0 0 0 0 0 -1.0130 4.0185 -2.2856 H 0 0 0 0 0 0 1.4200 3.5958 -2.1184 H 0 0 0 0 0 0 2.4646 3.1581 0.1056 H 0 0 0 0 0 0 1.0443 3.1343 2.1569 H 0 0 0 0 0 0 -1.3922 3.5593 1.9832 H 0 0 0 0 0 0 4.9727 -1.2620 -0.8816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 36 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 32 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 32 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 M CHG 1 32 1 M END > ZINC03815325 > 40 > CORINA 3.44 0027 09.01.2008 > 1 > 23_R_22_25_24_54 > 25_R_23_26_24_57 > -51.292 > 7.70455e-05 > 1 $$$$