ZINC01510316 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.7663 -1.4238 0.0023 C 0 0 0 0 0 0 -4.1675 -1.2907 -0.0385 C 0 0 0 0 0 0 -4.7517 -0.0145 -0.1156 C 0 0 0 0 0 0 -3.9318 1.1291 -0.1518 C 0 0 0 0 0 0 -2.5301 0.9936 -0.1108 C 0 0 0 0 0 0 -1.9308 -0.2860 -0.0332 C 0 0 0 0 0 0 -0.4699 -0.4833 0.0123 C 0 0 0 0 0 0 0.4699 0.4833 -0.0123 C 0 0 0 0 0 0 1.9308 0.2860 0.0332 C 0 0 0 0 0 0 2.5301 -0.9936 0.1108 C 0 0 0 0 0 0 3.9318 -1.1291 0.1518 C 0 0 0 0 0 0 4.7517 0.0145 0.1156 C 0 0 0 0 0 0 4.1675 1.2907 0.0385 C 0 0 0 0 0 0 2.7663 1.4238 -0.0023 C 0 0 0 0 0 0 6.1090 -0.1033 0.1546 O 0 0 0 0 0 0 -6.1090 0.1033 -0.1546 O 0 0 0 0 0 0 -2.3372 -2.4132 0.0615 H 0 0 0 0 0 0 -4.7949 -2.1696 -0.0106 H 0 0 0 0 0 0 -4.3646 2.1165 -0.2110 H 0 0 0 0 0 0 -1.9315 1.8901 -0.1403 H 0 0 0 0 0 0 -0.1569 -1.5136 0.0706 H 0 0 0 0 0 0 0.1569 1.5136 -0.0706 H 0 0 0 0 0 0 1.9315 -1.8901 0.1403 H 0 0 0 0 0 0 4.3646 -2.1165 0.2110 H 0 0 0 0 0 0 4.7949 2.1696 0.0106 H 0 0 0 0 0 0 2.3372 2.4132 -0.0615 H 0 0 0 0 0 0 6.4123 -0.9961 0.2060 H 0 0 0 0 0 0 -6.4123 0.9961 -0.2060 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC01510316 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -1.83826 > 7.90423e-05 > 1 $$$$ ZINC04150452 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0425 -1.9832 -0.1053 C 0 0 0 0 0 0 -0.4221 -0.5327 -0.1017 C 0 0 0 0 0 0 0.4204 0.5315 -0.1108 C 0 0 0 0 0 0 -0.0443 1.9820 -0.1169 C 0 0 0 0 0 0 1.8839 0.3804 -0.0757 C 0 0 0 0 0 0 2.6635 0.7422 -1.1944 C 0 0 0 0 0 0 4.0657 0.6172 -1.1555 C 0 0 0 0 0 0 4.6988 0.1366 0.0055 C 0 0 0 0 0 0 3.9287 -0.2171 1.1308 C 0 0 0 0 0 0 2.5263 -0.0909 1.0896 C 0 0 0 0 0 0 6.0564 0.0196 0.0312 O 0 0 0 0 0 0 -1.8850 -0.3814 -0.0474 C 0 0 0 0 0 0 -2.5113 0.0971 1.1237 C 0 0 0 0 0 0 -3.9129 0.2236 1.1836 C 0 0 0 0 0 0 -4.6985 -0.1369 0.0712 C 0 0 0 0 0 0 -4.0816 -0.6246 -1.0955 C 0 0 0 0 0 0 -2.6800 -0.7500 -1.1530 C 0 0 0 0 0 0 -6.0557 -0.0197 0.1149 O 0 0 0 0 0 0 -0.2800 -2.4789 0.8104 H 0 0 0 0 0 0 -0.3962 -2.5168 -0.9485 H 0 0 0 0 0 0 1.1227 -2.0949 -0.1845 H 0 0 0 0 0 0 0.3827 2.5103 -0.9693 H 0 0 0 0 0 0 -1.1254 2.0932 -0.1819 H 0 0 0 0 0 0 0.2907 2.4832 0.7913 H 0 0 0 0 0 0 2.1854 1.1127 -2.0893 H 0 0 0 0 0 0 4.6564 0.8913 -2.0175 H 0 0 0 0 0 0 4.3998 -0.5840 2.0304 H 0 0 0 0 0 0 1.9382 -0.3595 1.9549 H 0 0 0 0 0 0 6.3949 -0.3107 0.8484 H 0 0 0 0 0 0 -1.9113 0.3709 1.9792 H 0 0 0 0 0 0 -4.3716 0.5960 2.0873 H 0 0 0 0 0 0 -4.6841 -0.9040 -1.9475 H 0 0 0 0 0 0 -2.2143 -1.1260 -2.0521 H 0 0 0 0 0 0 -6.3829 0.3157 0.9347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC04150452 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4.83932 > 0.000106788 > 1 $$$$ ZINC00056548 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.7766 3.1710 0.0913 C 0 0 0 0 0 0 0.0077 1.9165 0.5365 C 0 0 0 0 0 0 0.4077 0.6255 -0.2210 C 0 0 1 0 0 0 1.9154 0.3848 -0.1659 C 0 0 0 0 0 0 2.5630 0.1687 1.0708 C 0 0 0 0 0 0 3.9525 -0.0559 1.1182 C 0 0 0 0 0 0 4.7046 -0.0656 -0.0727 C 0 0 0 0 0 0 4.0660 0.1501 -1.3075 C 0 0 0 0 0 0 2.6768 0.3750 -1.3551 C 0 0 0 0 0 0 6.0500 -0.2822 -0.0401 O 0 0 0 0 0 0 -0.4053 -0.6245 0.2285 C 0 0 2 0 0 0 -0.0053 -1.9154 -0.5289 C 0 0 0 0 0 0 -0.7743 -3.1700 -0.0838 C 0 0 0 0 0 0 -1.9131 -0.3837 0.1734 C 0 0 0 0 0 0 -2.6746 -0.3742 1.3625 C 0 0 0 0 0 0 -4.0637 -0.1492 1.3149 C 0 0 0 0 0 0 -4.7023 0.0666 0.0801 C 0 0 0 0 0 0 -3.9501 0.0571 -1.1108 C 0 0 0 0 0 0 -2.5607 -0.1675 -1.0633 C 0 0 0 0 0 0 -6.0477 0.2832 0.0475 O 0 0 0 0 0 0 1.8442 3.0846 0.2955 H 0 0 0 0 0 0 0.6540 3.3493 -0.9773 H 0 0 0 0 0 0 0.4144 4.0539 0.6182 H 0 0 0 0 0 0 -1.0573 2.1096 0.4044 H 0 0 0 0 0 0 0.1537 1.7743 1.6075 H 0 0 0 0 0 0 0.1582 0.8004 -1.2683 H 0 0 0 0 0 0 1.9957 0.1759 1.9896 H 0 0 0 0 0 0 4.4287 -0.2187 2.0735 H 0 0 0 0 0 0 4.6437 0.1434 -2.2203 H 0 0 0 0 0 0 2.2022 0.5396 -2.3112 H 0 0 0 0 0 0 6.3915 -0.4110 0.8306 H 0 0 0 0 0 0 -0.1559 -0.7994 1.2758 H 0 0 0 0 0 0 -0.1513 -1.7732 -1.5999 H 0 0 0 0 0 0 1.0596 -2.1085 -0.3969 H 0 0 0 0 0 0 -0.6518 -3.3483 0.9848 H 0 0 0 0 0 0 -1.8419 -3.0835 -0.2881 H 0 0 0 0 0 0 -0.4120 -4.0529 -0.6107 H 0 0 0 0 0 0 -2.2000 -0.5388 2.3186 H 0 0 0 0 0 0 -4.6414 -0.1427 2.2277 H 0 0 0 0 0 0 -4.4263 0.2200 -2.0661 H 0 0 0 0 0 0 -1.9933 -0.1746 -1.9822 H 0 0 0 0 0 0 -6.3891 0.4121 -0.8233 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 2 25 1 0 0 0 3 4 1 0 0 0 3 11 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 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC00056548 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_4_11_2_26 > 11_S_14_3_12_32 > 6.16677 > 0.000107803 > 1 $$$$ ZINC00056546 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.9160 -3.0579 -0.7787 C 0 0 0 0 0 0 -1.6228 -2.9623 0.0470 C 0 0 0 0 0 0 -0.6722 -1.8242 -0.3975 C 0 0 1 0 0 0 -1.3925 -0.4739 -0.3879 C 0 0 0 0 0 0 -1.8466 0.0878 0.8262 C 0 0 0 0 0 0 -2.5049 1.3326 0.8343 C 0 0 0 0 0 0 -2.7206 2.0221 -0.3748 C 0 0 0 0 0 0 -2.2791 1.4649 -1.5886 C 0 0 0 0 0 0 -1.6178 0.2219 -1.5963 C 0 0 0 0 0 0 -3.3559 3.2282 -0.3799 O 0 0 0 0 0 0 0.6722 -1.8242 0.3975 C 0 0 1 0 0 0 1.6228 -2.9623 -0.0470 C 0 0 0 0 0 0 2.9160 -3.0578 0.7787 C 0 0 0 0 0 0 1.3925 -0.4739 0.3879 C 0 0 0 0 0 0 1.8466 0.0878 -0.8262 C 0 0 0 0 0 0 2.5049 1.3326 -0.8343 C 0 0 0 0 0 0 2.7206 2.0221 0.3748 C 0 0 0 0 0 0 2.2791 1.4649 1.5886 C 0 0 0 0 0 0 1.6178 0.2219 1.5963 C 0 0 0 0 0 0 3.3559 3.2282 0.3799 O 0 0 0 0 0 0 -3.5202 -3.9062 -0.4566 H 0 0 0 0 0 0 -2.6987 -3.1887 -1.8390 H 0 0 0 0 0 0 -3.5295 -2.1625 -0.6719 H 0 0 0 0 0 0 -1.8860 -2.8327 1.0972 H 0 0 0 0 0 0 -1.1113 -3.9216 -0.0158 H 0 0 0 0 0 0 -0.4122 -2.0103 -1.4404 H 0 0 0 0 0 0 -1.6804 -0.4312 1.7581 H 0 0 0 0 0 0 -2.8370 1.7478 1.7740 H 0 0 0 0 0 0 -2.4456 1.9940 -2.5153 H 0 0 0 0 0 0 -1.2826 -0.1898 -2.5365 H 0 0 0 0 0 0 -3.5722 3.5411 0.4841 H 0 0 0 0 0 0 0.4122 -2.0103 1.4404 H 0 0 0 0 0 0 1.1113 -3.9216 0.0158 H 0 0 0 0 0 0 1.8860 -2.8327 -1.0973 H 0 0 0 0 0 0 2.6987 -3.1887 1.8390 H 0 0 0 0 0 0 3.5202 -3.9062 0.4566 H 0 0 0 0 0 0 3.5295 -2.1624 0.6719 H 0 0 0 0 0 0 1.6804 -0.4312 -1.7582 H 0 0 0 0 0 0 2.8369 1.7478 -1.7740 H 0 0 0 0 0 0 2.4457 1.9940 2.5153 H 0 0 0 0 0 0 1.2827 -0.1898 2.5365 H 0 0 0 0 0 0 3.5723 3.5411 -0.4841 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 2 25 1 0 0 0 3 4 1 0 0 0 3 11 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 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC00056546 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_4_11_2_26 > 11_R_14_3_12_32 > 7.04819 > 0.000112722 > 1 $$$$ ZINC01587804 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.0728 1.2517 1.5263 C 0 0 0 0 0 0 1.9194 0.5128 1.2026 C 0 0 0 0 0 0 1.8886 -0.3487 0.0732 C 0 0 0 0 0 0 3.0653 -0.4427 -0.7259 C 0 0 0 0 0 0 4.2158 0.3016 -0.3939 C 0 0 0 0 0 0 4.2233 1.1484 0.7293 C 0 0 0 0 0 0 5.3336 1.8707 1.0541 O 0 0 0 0 0 0 3.1466 -1.2388 -1.8360 O 0 0 0 0 0 0 0.6456 -1.1275 -0.2675 C 0 0 0 0 0 0 0.5818 -1.8705 -1.2537 O 0 0 0 0 0 0 -0.6221 -1.0096 0.6172 C 0 0 0 0 0 0 -0.5637 -1.4832 1.7579 O 0 0 0 0 0 0 -1.8591 -0.3310 0.0908 C 0 0 0 0 0 0 -1.8827 0.2233 -1.2172 C 0 0 0 0 0 0 -3.0304 0.8669 -1.7170 C 0 0 0 0 0 0 -4.1821 0.9728 -0.9221 C 0 0 0 0 0 0 -4.1816 0.4314 0.3762 C 0 0 0 0 0 0 -3.0369 -0.2153 0.8854 C 0 0 0 0 0 0 -3.1247 -0.7101 2.1582 O 0 0 0 0 0 0 -5.2868 1.5996 -1.4188 O 0 0 0 0 0 0 3.0764 1.9002 2.3912 H 0 0 0 0 0 0 1.0664 0.6299 1.8545 H 0 0 0 0 0 0 5.0943 0.2125 -1.0161 H 0 0 0 0 0 0 6.0636 1.7327 0.4698 H 0 0 0 0 0 0 2.3491 -1.7327 -2.0023 H 0 0 0 0 0 0 -1.0285 0.1690 -1.8756 H 0 0 0 0 0 0 -3.0286 1.2804 -2.7159 H 0 0 0 0 0 0 -5.0611 0.5058 0.9989 H 0 0 0 0 0 0 -2.3307 -1.1521 2.4442 H 0 0 0 0 0 0 -6.0182 1.6162 -0.8203 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01587804 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 58.687 > 0.000109218 > 1 $$$$ ZINC03872293 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.9118 3.0475 -1.0851 C 0 0 0 0 0 0 -0.1258 1.7488 -1.0564 C 0 0 0 0 0 0 -0.5026 0.5344 -0.5873 C 0 0 0 0 0 0 -1.8641 0.2519 -0.0524 C 0 0 0 0 0 0 -3.0304 0.8053 -0.6326 C 0 0 0 0 0 0 -4.3088 0.5098 -0.1205 C 0 0 0 0 0 0 -4.4419 -0.3557 0.9808 C 0 0 0 0 0 0 -3.2963 -0.9269 1.5608 C 0 0 0 0 0 0 -2.0209 -0.6289 1.0444 C 0 0 0 0 0 0 -5.6723 -0.6510 1.4870 O 0 0 0 0 0 0 0.5025 -0.5358 -0.5860 C 0 0 0 0 0 0 0.1262 -1.7508 -1.0542 C 0 0 0 0 0 0 0.9126 -3.0493 -1.0810 C 0 0 0 0 0 0 1.8639 -0.2523 -0.0515 C 0 0 0 0 0 0 2.0203 0.6299 1.0441 C 0 0 0 0 0 0 3.2957 0.9292 1.5601 C 0 0 0 0 0 0 4.4414 0.3577 0.9809 C 0 0 0 0 0 0 4.3087 -0.5093 -0.1194 C 0 0 0 0 0 0 3.0304 -0.8059 -0.6311 C 0 0 0 0 0 0 5.6717 0.6541 1.4867 O 0 0 0 0 0 0 -1.7150 3.0667 -0.3496 H 0 0 0 0 0 0 -0.2459 3.8771 -0.8472 H 0 0 0 0 0 0 -1.3267 3.2224 -2.0778 H 0 0 0 0 0 0 0.8696 1.8446 -1.4683 H 0 0 0 0 0 0 -2.9565 1.4459 -1.4978 H 0 0 0 0 0 0 -5.1783 0.9480 -0.5871 H 0 0 0 0 0 0 -3.3946 -1.5953 2.4038 H 0 0 0 0 0 0 -1.1544 -1.0764 1.5093 H 0 0 0 0 0 0 -6.3819 -0.2159 1.0412 H 0 0 0 0 0 0 -0.8689 -1.8473 -1.4665 H 0 0 0 0 0 0 0.2467 -3.8788 -0.8423 H 0 0 0 0 0 0 1.3278 -3.2253 -2.0733 H 0 0 0 0 0 0 1.7155 -3.0674 -0.3452 H 0 0 0 0 0 0 1.1537 1.0777 1.5084 H 0 0 0 0 0 0 3.3937 1.5986 2.4023 H 0 0 0 0 0 0 5.1784 -0.9477 -0.5855 H 0 0 0 0 0 0 2.9567 -1.4476 -1.4955 H 0 0 0 0 0 0 6.3815 0.2188 1.0414 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 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 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 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03872293 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 22.0516 > 0.000119061 > 1 $$$$ ZINC03861549 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.2214 2.9802 -0.4647 C 0 0 0 0 0 0 0.1107 1.9028 0.5774 C 0 0 0 0 0 0 -0.4001 0.5185 0.1778 C 0 0 0 0 0 0 0.4097 -0.5284 -0.1281 C 0 0 0 0 0 0 -0.1011 -1.9127 -0.5277 C 0 0 0 0 0 0 0.2310 -2.9901 0.5144 C 0 0 0 0 0 0 1.8774 -0.4214 -0.0748 C 0 0 0 0 0 0 2.6273 -0.3605 -1.2678 C 0 0 0 0 0 0 4.0325 -0.2802 -1.2212 C 0 0 0 0 0 0 4.6973 -0.2690 0.0189 C 0 0 0 0 0 0 3.9562 -0.3413 1.2148 C 0 0 0 0 0 0 2.5508 -0.4213 1.1657 C 0 0 0 0 0 0 6.0576 -0.1912 0.0513 O 0 0 0 0 0 0 -1.8678 0.4115 0.1245 C 0 0 0 0 0 0 -2.5412 0.4114 -1.1161 C 0 0 0 0 0 0 -3.9465 0.3314 -1.1653 C 0 0 0 0 0 0 -4.6878 0.2590 0.0305 C 0 0 0 0 0 0 -4.0230 0.2702 1.2707 C 0 0 0 0 0 0 -2.6178 0.3506 1.3174 C 0 0 0 0 0 0 -6.0480 0.1812 -0.0019 O 0 0 0 0 0 0 0.1825 3.9471 -0.1641 H 0 0 0 0 0 0 0.2055 2.7299 -1.4364 H 0 0 0 0 0 0 -1.2980 3.0994 -0.5902 H 0 0 0 0 0 0 -0.3249 2.1718 1.5402 H 0 0 0 0 0 0 1.1881 1.9058 0.7321 H 0 0 0 0 0 0 -1.1786 -1.9157 -0.6823 H 0 0 0 0 0 0 0.3344 -2.1816 -1.4905 H 0 0 0 0 0 0 -0.1959 -2.7399 1.4861 H 0 0 0 0 0 0 -0.1729 -3.9570 0.2138 H 0 0 0 0 0 0 1.3076 -3.1093 0.6398 H 0 0 0 0 0 0 2.1238 -0.3712 -2.2231 H 0 0 0 0 0 0 4.6012 -0.2287 -2.1381 H 0 0 0 0 0 0 4.4519 -0.3387 2.1741 H 0 0 0 0 0 0 1.9836 -0.4826 2.0830 H 0 0 0 0 0 0 6.4181 -0.1912 0.9240 H 0 0 0 0 0 0 -1.9738 0.4727 -2.0333 H 0 0 0 0 0 0 -4.4421 0.3288 -2.1246 H 0 0 0 0 0 0 -4.5919 0.2187 2.1876 H 0 0 0 0 0 0 -2.1144 0.3613 2.2728 H 0 0 0 0 0 0 -6.4085 0.1812 -0.8747 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 2 25 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 7 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 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03861549 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8.46847 > 5.00256e-05 > 1 $$$$ ZINC01747889 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.6919 2.3886 -1.8426 C 0 0 0 0 0 0 0.3609 2.0191 -0.3896 C 0 0 0 0 0 0 0.8013 0.6007 -0.0284 C 0 0 0 0 0 0 -0.0630 -0.4177 0.2211 C 0 0 0 0 0 0 0.3771 -1.8309 0.6023 C 0 0 0 0 0 0 0.0835 -2.8586 -0.5000 C 0 0 0 0 0 0 -1.5235 -0.2497 0.1155 C 0 0 0 0 0 0 -2.1333 -0.0599 -1.1416 C 0 0 0 0 0 0 -3.5303 0.0827 -1.2412 C 0 0 0 0 0 0 -4.3445 0.0312 -0.0930 C 0 0 0 0 0 0 -3.7318 -0.1699 1.1687 C 0 0 0 0 0 0 -2.3337 -0.3121 1.2674 C 0 0 0 0 0 0 -5.7006 0.1802 -0.2832 O 0 0 0 0 0 0 -6.5460 0.1305 0.8565 C 0 0 0 0 0 0 2.2629 0.4131 0.0007 C 0 0 0 0 0 0 3.0404 1.0305 1.0034 C 0 0 0 0 0 0 4.4395 0.8681 1.0238 C 0 0 0 0 0 0 5.0711 0.0902 0.0337 C 0 0 0 0 0 0 4.3035 -0.5206 -0.9749 C 0 0 0 0 0 0 2.9052 -0.3564 -0.9932 C 0 0 0 0 0 0 6.4239 -0.0752 0.0416 O 0 0 0 0 0 0 1.7662 2.3589 -2.0275 H 0 0 0 0 0 0 0.2130 1.7040 -2.5426 H 0 0 0 0 0 0 0.3460 3.3960 -2.0746 H 0 0 0 0 0 0 -0.7075 2.1569 -0.2283 H 0 0 0 0 0 0 0.8444 2.7217 0.2894 H 0 0 0 0 0 0 1.4395 -1.8663 0.8396 H 0 0 0 0 0 0 -0.1304 -2.1215 1.5224 H 0 0 0 0 0 0 0.4282 -3.8504 -0.2069 H 0 0 0 0 0 0 -0.9851 -2.9292 -0.7057 H 0 0 0 0 0 0 0.5864 -2.5940 -1.4302 H 0 0 0 0 0 0 -1.5262 -0.0238 -2.0341 H 0 0 0 0 0 0 -3.9853 0.2312 -2.2094 H 0 0 0 0 0 0 -4.3114 -0.2202 2.0772 H 0 0 0 0 0 0 -1.8800 -0.4658 2.2355 H 0 0 0 0 0 0 -7.5811 0.2639 0.5425 H 0 0 0 0 0 0 -6.3105 0.9280 1.5625 H 0 0 0 0 0 0 -6.4767 -0.8335 1.3623 H 0 0 0 0 0 0 2.5603 1.6285 1.7640 H 0 0 0 0 0 0 5.0152 1.3458 1.8024 H 0 0 0 0 0 0 4.7876 -1.1138 -1.7368 H 0 0 0 0 0 0 2.3221 -0.8226 -1.7735 H 0 0 0 0 0 0 6.8578 0.3720 0.7511 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 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 7 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 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC01747889 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 14.1686 > 9.08898e-05 > 1 $$$$ ZINC01566834 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.1219 3.1745 0.0010 C 0 0 0 0 0 0 0.3386 1.9261 0.4384 C 0 0 0 0 0 0 0.7710 0.6227 -0.2788 C 0 0 1 0 0 0 2.2760 0.3876 -0.1609 C 0 0 0 0 0 0 2.8760 0.1974 1.1038 C 0 0 0 0 0 0 4.2632 -0.0219 1.2090 C 0 0 0 0 0 0 5.0606 -0.0522 0.0483 C 0 0 0 0 0 0 4.4696 0.1376 -1.2141 C 0 0 0 0 0 0 3.0827 0.3573 -1.3194 C 0 0 0 0 0 0 6.4043 -0.2640 0.1369 O 0 0 0 0 0 0 -0.0557 -0.6216 0.1616 C 0 0 2 0 0 0 0.3743 -1.9237 -0.5594 C 0 0 0 0 0 0 -0.4078 -3.1728 -0.1222 C 0 0 0 0 0 0 -1.5608 -0.3858 0.0469 C 0 0 0 0 0 0 -2.3679 -0.3632 1.2037 C 0 0 0 0 0 0 -3.7554 -0.1429 1.1029 C 0 0 0 0 0 0 -4.3604 0.0585 -0.1624 C 0 0 0 0 0 0 -3.5486 0.0332 -1.3130 C 0 0 0 0 0 0 -2.1618 -0.1870 -1.2141 C 0 0 0 0 0 0 -5.7065 0.2807 -0.3537 O 0 0 0 0 0 0 -6.5494 0.3071 0.7886 C 0 0 0 0 0 0 2.1809 3.0949 0.2488 H 0 0 0 0 0 0 1.0413 3.3325 -1.0747 H 0 0 0 0 0 0 0.7372 4.0660 0.4965 H 0 0 0 0 0 0 -0.7206 2.1137 0.2602 H 0 0 0 0 0 0 0.4422 1.8039 1.5168 H 0 0 0 0 0 0 0.5617 0.7777 -1.3381 H 0 0 0 0 0 0 2.2736 0.2207 1.9997 H 0 0 0 0 0 0 4.7027 -0.1647 2.1848 H 0 0 0 0 0 0 5.0818 0.1150 -2.1038 H 0 0 0 0 0 0 2.6447 0.5017 -2.2961 H 0 0 0 0 0 0 6.7123 -0.3751 1.0224 H 0 0 0 0 0 0 0.1554 -0.7783 1.2201 H 0 0 0 0 0 0 0.2663 -1.7991 -1.6371 H 0 0 0 0 0 0 1.4342 -2.1116 -0.3862 H 0 0 0 0 0 0 -0.3242 -3.3337 0.9528 H 0 0 0 0 0 0 -1.4674 -3.0922 -0.3674 H 0 0 0 0 0 0 -0.0249 -4.0630 -0.6215 H 0 0 0 0 0 0 -1.9276 -0.5150 2.1783 H 0 0 0 0 0 0 -4.3342 -0.1335 2.0133 H 0 0 0 0 0 0 -3.9987 0.1841 -2.2832 H 0 0 0 0 0 0 -1.5631 -0.2035 -2.1127 H 0 0 0 0 0 0 -6.5322 -0.6461 1.3186 H 0 0 0 0 0 0 -6.2674 1.1079 1.4735 H 0 0 0 0 0 0 -7.5765 0.4900 0.4733 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 11 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 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 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 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC01566834 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_4_11_2_27 > 11_S_14_3_12_33 > 12.2583 > 9.94989e-05 > 1 $$$$ ZINC01668370 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.7242 3.1476 -0.4645 C 0 0 0 0 0 0 -0.0866 1.8610 -0.6894 C 0 0 0 0 0 0 0.4253 0.6403 0.1154 C 0 0 2 0 0 0 1.9137 0.3932 -0.1235 C 0 0 0 0 0 0 2.3891 0.0685 -1.4150 C 0 0 0 0 0 0 3.7630 -0.1549 -1.6335 C 0 0 0 0 0 0 4.6657 -0.0543 -0.5603 C 0 0 0 0 0 0 4.1970 0.2447 0.7305 C 0 0 0 0 0 0 2.8279 0.4808 0.9502 C 0 0 0 0 0 0 5.0845 0.2697 1.7641 O 0 0 0 0 0 0 6.0050 -0.2125 -0.7559 O 0 0 0 0 0 0 -0.4284 -0.6427 -0.1096 C 0 0 1 0 0 0 0.0836 -1.8635 0.6952 C 0 0 0 0 0 0 -0.7272 -3.1501 0.4703 C 0 0 0 0 0 0 -1.9168 -0.3956 0.1294 C 0 0 0 0 0 0 -2.3922 -0.0709 1.4209 C 0 0 0 0 0 0 -3.7660 0.1525 1.6393 C 0 0 0 0 0 0 -4.6688 0.0519 0.5661 C 0 0 0 0 0 0 -4.2000 -0.2471 -0.7247 C 0 0 0 0 0 0 -2.8309 -0.4832 -0.9444 C 0 0 0 0 0 0 -5.0876 -0.2721 -1.7583 O 0 0 0 0 0 0 -6.0081 0.2101 0.7617 O 0 0 0 0 0 0 0.7491 3.4178 0.5915 H 0 0 0 0 0 0 1.7540 3.0421 -0.8072 H 0 0 0 0 0 0 0.2836 3.9826 -1.0096 H 0 0 0 0 0 0 -0.0873 1.6256 -1.7540 H 0 0 0 0 0 0 -1.1251 2.0680 -0.4296 H 0 0 0 0 0 0 0.3185 0.9064 1.1679 H 0 0 0 0 0 0 1.7032 -0.0027 -2.2465 H 0 0 0 0 0 0 4.1242 -0.3882 -2.6243 H 0 0 0 0 0 0 2.4838 0.7148 1.9470 H 0 0 0 0 0 0 5.7605 -0.3775 1.6253 H 0 0 0 0 0 0 6.4870 0.3912 -0.2098 H 0 0 0 0 0 0 -0.3215 -0.9088 -1.1620 H 0 0 0 0 0 0 0.0843 -1.6280 1.7598 H 0 0 0 0 0 0 1.1220 -2.0705 0.4354 H 0 0 0 0 0 0 -0.2866 -3.9850 1.0155 H 0 0 0 0 0 0 -0.7521 -3.4203 -0.5857 H 0 0 0 0 0 0 -1.7570 -3.0445 0.8130 H 0 0 0 0 0 0 -1.7063 0.0003 2.2523 H 0 0 0 0 0 0 -4.1273 0.3858 2.6301 H 0 0 0 0 0 0 -2.4869 -0.7172 -1.9412 H 0 0 0 0 0 0 -5.7636 0.3751 -1.6194 H 0 0 0 0 0 0 -6.4900 -0.3936 0.2156 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 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 12 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 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 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 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC01668370 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_4_12_2_28 > 12_R_15_3_13_34 > -15.591 > 9.99761e-05 > 1 $$$$ ZINC00056434 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.0202 -2.5332 1.0461 C 0 0 0 0 0 0 0.0384 -1.4964 -0.0976 C 0 0 0 0 0 0 0.0911 -2.2880 -1.4230 C 0 0 0 0 0 0 -1.2177 -0.6114 0.0222 C 0 0 0 0 0 0 -1.3151 0.3042 1.0970 C 0 0 0 0 0 0 -2.4469 1.1275 1.2480 C 0 0 0 0 0 0 -3.5049 1.0451 0.3267 C 0 0 0 0 0 0 -3.4282 0.1370 -0.7459 C 0 0 0 0 0 0 -2.2943 -0.6857 -0.8964 C 0 0 0 0 0 0 -4.5973 1.8458 0.4809 O 0 0 0 0 0 0 1.3006 -0.6141 -0.0419 C 0 0 0 0 0 0 1.3991 0.5047 -0.9033 C 0 0 0 0 0 0 2.5362 1.3349 -0.8895 C 0 0 0 0 0 0 3.5999 1.0530 -0.0127 C 0 0 0 0 0 0 3.5216 -0.0577 0.8452 C 0 0 0 0 0 0 2.3827 -0.8864 0.8316 C 0 0 0 0 0 0 4.7073 1.8475 0.0125 O 0 0 0 0 0 0 -0.9443 -3.1105 0.9995 H 0 0 0 0 0 0 0.8018 -3.2473 0.9935 H 0 0 0 0 0 0 0.0099 -2.0575 2.0268 H 0 0 0 0 0 0 0.0692 -1.6281 -2.2907 H 0 0 0 0 0 0 1.0098 -2.8719 -1.4892 H 0 0 0 0 0 0 -0.7376 -2.9906 -1.5127 H 0 0 0 0 0 0 -0.5096 0.3834 1.8128 H 0 0 0 0 0 0 -2.5021 1.8235 2.0724 H 0 0 0 0 0 0 -4.2336 0.0606 -1.4610 H 0 0 0 0 0 0 -2.2766 -1.3691 -1.7305 H 0 0 0 0 0 0 -5.2577 1.7182 -0.1815 H 0 0 0 0 0 0 0.5882 0.7354 -1.5789 H 0 0 0 0 0 0 2.5780 2.1839 -1.5553 H 0 0 0 0 0 0 4.3388 -0.2752 1.5174 H 0 0 0 0 0 0 2.3671 -1.7275 1.5063 H 0 0 0 0 0 0 4.6615 2.5769 -0.5853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC00056434 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -1.6889 > 0.0001355 > 1 $$$$ ZINC00508310 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.2320 -0.0725 -1.0029 C 0 0 0 0 0 0 -3.4224 -0.8253 -0.9898 C 0 0 0 0 0 0 -3.6477 -1.7656 0.0340 C 0 0 0 0 0 0 -2.6813 -1.9527 1.0388 C 0 0 0 0 0 0 -1.4925 -1.1982 1.0239 C 0 0 0 0 0 0 -1.2603 -0.2448 0.0087 C 0 0 0 0 0 0 -0.0003 0.5243 -0.0014 C 0 0 0 0 0 0 -0.0006 1.8786 -0.0029 C 0 0 0 0 0 0 1.4231 2.8591 -0.0688 Cl 0 0 0 0 0 0 -1.4246 2.8587 0.0607 Cl 0 0 0 0 0 0 1.2601 -0.2443 -0.0098 C 0 0 0 0 0 0 1.4926 -1.2000 -1.0228 C 0 0 0 0 0 0 2.6816 -1.9542 -1.0359 C 0 0 0 0 0 0 3.6478 -1.7646 -0.0315 C 0 0 0 0 0 0 3.4222 -0.8220 0.9902 C 0 0 0 0 0 0 2.2316 -0.0695 1.0015 C 0 0 0 0 0 0 4.7951 -2.4998 -0.0549 O 0 0 0 0 0 0 -4.7947 -2.5011 0.0592 O 0 0 0 0 0 0 -2.0649 0.6407 -1.7969 H 0 0 0 0 0 0 -4.1522 -0.6733 -1.7711 H 0 0 0 0 0 0 -2.8510 -2.6776 1.8216 H 0 0 0 0 0 0 -0.7556 -1.3545 1.7983 H 0 0 0 0 0 0 0.7557 -1.3583 -1.7969 H 0 0 0 0 0 0 2.8515 -2.6809 -1.8170 H 0 0 0 0 0 0 4.1519 -0.6681 1.7712 H 0 0 0 0 0 0 2.0642 0.6455 1.7939 H 0 0 0 0 0 0 5.3872 -2.3062 0.6548 H 0 0 0 0 0 0 -5.3869 -2.3093 -0.6509 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00508310 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9.64598 > 7.49651e-05 > 1 $$$$ ZINC00283101 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.0852 0.1900 0.6117 C 0 0 0 0 0 0 3.2330 0.9836 0.8051 C 0 0 0 0 0 0 3.5654 1.9818 -0.1300 C 0 0 0 0 0 0 2.7480 2.1843 -1.2555 C 0 0 0 0 0 0 1.6023 1.3885 -1.4479 C 0 0 0 0 0 0 1.2573 0.3781 -0.5212 C 0 0 0 0 0 0 -0.0141 -0.4481 -0.7790 C 0 0 0 0 0 0 -1.2761 0.3403 -0.4159 C 0 0 0 0 0 0 -1.3750 1.0283 0.8154 C 0 0 0 0 0 0 -2.5349 1.7598 1.1374 C 0 0 0 0 0 0 -3.6081 1.8122 0.2271 C 0 0 0 0 0 0 -3.5183 1.1342 -1.0020 C 0 0 0 0 0 0 -2.3579 0.4036 -1.3230 C 0 0 0 0 0 0 -4.7361 2.5165 0.5255 O 0 0 0 0 0 0 -0.0296 -1.9195 -0.2591 C 0 0 0 0 0 0 -0.2864 -2.0266 1.5067 Cl 0 0 0 0 0 0 -1.3633 -2.7998 -1.0542 Cl 0 0 0 0 0 0 1.4890 -2.7506 -0.6988 Cl 0 0 0 0 0 0 4.6728 2.7564 0.0460 O 0 0 0 0 0 0 1.8605 -0.5670 1.3443 H 0 0 0 0 0 0 3.8500 0.8155 1.6754 H 0 0 0 0 0 0 2.9993 2.9533 -1.9717 H 0 0 0 0 0 0 0.9810 1.5647 -2.3140 H 0 0 0 0 0 0 -0.0288 -0.5456 -1.8660 H 0 0 0 0 0 0 -0.5569 0.9960 1.5201 H 0 0 0 0 0 0 -2.5876 2.2761 2.0844 H 0 0 0 0 0 0 -4.3425 1.1745 -1.6995 H 0 0 0 0 0 0 -2.3068 -0.1136 -2.2699 H 0 0 0 0 0 0 -4.7093 2.9350 1.3716 H 0 0 0 0 0 0 5.1666 2.5440 0.8224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 24 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 30 1 0 0 0 M END > ZINC00283101 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 15.4975 > 8.69647e-05 > 1 $$$$ ZINC03815429 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.7700 1.4991 -0.6929 C 0 0 0 0 0 0 4.7743 1.7877 0.2773 O 0 0 0 0 0 0 3.5511 1.1658 0.1577 C 0 0 0 0 0 0 3.2132 0.2592 -0.8769 C 0 0 0 0 0 0 1.9343 -0.3298 -0.9187 C 0 0 0 0 0 0 0.9717 -0.0346 0.0710 C 0 0 0 0 0 0 1.3065 0.8767 1.0941 C 0 0 0 0 0 0 2.5842 1.4666 1.1363 C 0 0 0 0 0 0 -0.3782 -0.6306 0.0297 C 0 0 0 0 0 0 -0.5564 -1.9731 0.0198 C 0 0 0 0 0 0 -2.0951 -2.7571 -0.0824 Cl 0 0 0 0 0 0 0.7242 -3.1328 0.1076 Cl 0 0 0 0 0 0 -1.5256 0.2979 -0.0005 C 0 0 0 0 0 0 -1.6061 1.2810 -1.0107 C 0 0 0 0 0 0 -2.6844 2.1860 -1.0444 C 0 0 0 0 0 0 -3.6904 2.1208 -0.0634 C 0 0 0 0 0 0 -3.6151 1.1515 0.9554 C 0 0 0 0 0 0 -2.5350 0.2481 0.9874 C 0 0 0 0 0 0 -4.7296 3.0015 -0.1065 O 0 0 0 0 0 0 6.0315 0.4400 -0.6930 H 0 0 0 0 0 0 5.4490 1.7932 -1.6931 H 0 0 0 0 0 0 6.6739 2.0613 -0.4587 H 0 0 0 0 0 0 3.9162 -0.0004 -1.6530 H 0 0 0 0 0 0 1.6926 -1.0127 -1.7201 H 0 0 0 0 0 0 0.5804 1.1276 1.8538 H 0 0 0 0 0 0 2.8273 2.1604 1.9276 H 0 0 0 0 0 0 -0.8369 1.3443 -1.7667 H 0 0 0 0 0 0 -2.7385 2.9327 -1.8233 H 0 0 0 0 0 0 -4.3767 1.0916 1.7186 H 0 0 0 0 0 0 -2.4819 -0.4866 1.7775 H 0 0 0 0 0 0 -5.3592 2.8831 0.5872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815429 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 15.9907 > 3.84704e-05 > 1 $$$$ ZINC03815428 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.9094 -1.5761 0.1216 C 0 0 0 0 0 0 -4.7851 -1.6965 -0.7370 O 0 0 0 0 0 0 -3.5887 -1.1550 -0.3210 C 0 0 0 0 0 0 -2.4932 -1.2803 -1.1966 C 0 0 0 0 0 0 -1.2318 -0.7563 -0.8552 C 0 0 0 0 0 0 -1.0413 -0.0908 0.3758 C 0 0 0 0 0 0 -2.1366 0.0323 1.2584 C 0 0 0 0 0 0 -3.3989 -0.4912 0.9159 C 0 0 0 0 0 0 0.3275 0.4764 0.7637 C 0 0 1 0 0 0 1.4525 -0.5446 0.5255 C 0 0 0 0 0 0 1.6525 -1.5649 1.4836 C 0 0 0 0 0 0 2.6611 -2.5318 1.3086 C 0 0 0 0 0 0 3.4833 -2.4938 0.1690 C 0 0 0 0 0 0 3.2930 -1.4884 -0.7975 C 0 0 0 0 0 0 2.2827 -0.5228 -0.6211 C 0 0 0 0 0 0 4.4573 -3.4338 0.0100 O 0 0 0 0 0 0 0.5667 1.9314 0.2528 C 0 0 0 0 0 0 0.3459 2.0894 -1.5139 Cl 0 0 0 0 0 0 -0.6032 3.0226 1.0443 Cl 0 0 0 0 0 0 2.2022 2.4877 0.7062 Cl 0 0 0 0 0 0 -6.7728 -2.0468 -0.3485 H 0 0 0 0 0 0 -5.7386 -2.0785 1.0746 H 0 0 0 0 0 0 -6.1623 -0.5306 0.3031 H 0 0 0 0 0 0 -2.6245 -1.7856 -2.1423 H 0 0 0 0 0 0 -0.4093 -0.8672 -1.5463 H 0 0 0 0 0 0 -2.0156 0.5377 2.2054 H 0 0 0 0 0 0 -4.2070 -0.3694 1.6205 H 0 0 0 0 0 0 0.3085 0.5736 1.8505 H 0 0 0 0 0 0 1.0244 -1.6160 2.3610 H 0 0 0 0 0 0 2.8029 -3.3062 2.0486 H 0 0 0 0 0 0 3.9151 -1.4459 -1.6793 H 0 0 0 0 0 0 2.1632 0.2342 -1.3780 H 0 0 0 0 0 0 4.9577 -3.3320 -0.7843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M END > ZINC03815428 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_17_6_10_28 > 21.6311 > 9.39396e-05 > 1 $$$$ ZINC00155246 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.3052 3.1937 -0.4487 C 0 0 0 0 0 0 4.8057 2.2269 0.4634 O 0 0 0 0 0 0 3.6587 1.5443 0.1228 C 0 0 0 0 0 0 3.1853 0.5914 1.0441 C 0 0 0 0 0 0 2.0194 -0.1532 0.7819 C 0 0 0 0 0 0 1.2986 0.0361 -0.4198 C 0 0 0 0 0 0 1.7718 0.9961 -1.3416 C 0 0 0 0 0 0 2.9372 1.7425 -1.0790 C 0 0 0 0 0 0 0.0108 -0.7336 -0.7570 C 0 0 0 0 0 0 -1.2334 0.1262 -0.5159 C 0 0 0 0 0 0 -1.3937 0.8537 0.6841 C 0 0 0 0 0 0 -2.5355 1.6510 0.8951 C 0 0 0 0 0 0 -3.5426 1.7378 -0.0972 C 0 0 0 0 0 0 -3.3777 1.0141 -1.2939 C 0 0 0 0 0 0 -2.2362 0.2173 -1.5054 C 0 0 0 0 0 0 -4.6896 2.4911 0.0233 O 0 0 0 0 0 0 -4.8884 3.2193 1.2259 C 0 0 0 0 0 0 -0.1207 -2.1872 -0.2046 C 0 0 0 0 0 0 -0.5212 -2.2310 1.5370 Cl 0 0 0 0 0 0 -1.4302 -3.0239 -1.0826 Cl 0 0 0 0 0 0 1.3843 -3.1027 -0.4997 Cl 0 0 0 0 0 0 5.5658 2.7410 -1.4064 H 0 0 0 0 0 0 4.5856 3.9972 -0.6115 H 0 0 0 0 0 0 6.2106 3.6407 -0.0387 H 0 0 0 0 0 0 3.7263 0.4307 1.9653 H 0 0 0 0 0 0 1.6985 -0.8720 1.5173 H 0 0 0 0 0 0 1.2320 1.1720 -2.2608 H 0 0 0 0 0 0 3.2548 2.4640 -1.8158 H 0 0 0 0 0 0 0.0762 -0.8617 -1.8388 H 0 0 0 0 0 0 -0.6361 0.8016 1.4525 H 0 0 0 0 0 0 -2.6133 2.1868 1.8284 H 0 0 0 0 0 0 -4.1400 1.0721 -2.0571 H 0 0 0 0 0 0 -2.1391 -0.3295 -2.4319 H 0 0 0 0 0 0 -4.9345 2.5559 2.0906 H 0 0 0 0 0 0 -4.1014 3.9592 1.3784 H 0 0 0 0 0 0 -5.8365 3.7539 1.1701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC00155246 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 27.5234 > 0.000101917 > 1 $$$$ ZINC00388660 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.8261 0.3583 1.3714 C 0 0 0 0 0 0 -4.2191 0.1958 1.2439 C 0 0 0 0 0 0 -4.7826 -0.1141 -0.0072 C 0 0 0 0 0 0 -3.9510 -0.2626 -1.1343 C 0 0 0 0 0 0 -2.5577 -0.1002 -1.0073 C 0 0 0 0 0 0 -1.9855 0.2124 0.2464 C 0 0 0 0 0 0 -0.4788 0.3878 0.3941 C 0 0 1 0 0 0 0.2819 -0.9260 0.1688 C 0 0 0 0 0 0 1.7775 -0.6951 0.0655 C 0 0 0 0 0 0 2.6624 -1.7878 0.1717 C 0 0 0 0 0 0 4.0526 -1.5828 0.0900 C 0 0 0 0 0 0 4.5635 -0.2852 -0.0946 C 0 0 0 0 0 0 3.6814 0.8086 -0.2031 C 0 0 0 0 0 0 2.2877 0.6124 -0.1344 C 0 0 0 0 0 0 1.4717 1.7177 -0.2353 O 0 0 0 0 0 0 0.0975 1.4775 -0.5245 C 0 0 0 0 0 0 5.9130 -0.0993 -0.1663 O 0 0 0 0 0 0 -6.1324 -0.2688 -0.1169 O 0 0 0 0 0 0 -2.4112 0.5957 2.3403 H 0 0 0 0 0 0 -4.8575 0.3092 2.1081 H 0 0 0 0 0 0 -4.3694 -0.5012 -2.1009 H 0 0 0 0 0 0 -1.9323 -0.2191 -1.8800 H 0 0 0 0 0 0 -0.2801 0.7111 1.4172 H 0 0 0 0 0 0 0.0630 -1.6319 0.9707 H 0 0 0 0 0 0 -0.0360 -1.3941 -0.7630 H 0 0 0 0 0 0 2.2801 -2.7872 0.3198 H 0 0 0 0 0 0 4.7291 -2.4212 0.1732 H 0 0 0 0 0 0 4.0605 1.8096 -0.3434 H 0 0 0 0 0 0 -0.0068 1.2062 -1.5758 H 0 0 0 0 0 0 -0.4453 2.4125 -0.3828 H 0 0 0 0 0 0 6.1650 0.8035 -0.2834 H 0 0 0 0 0 0 -6.4224 -0.4719 -0.9923 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00388660 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_16_6_8_23 > 5.55624 > 4.10509e-05 > 1 $$$$ ZINC00057656 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.5416 1.2201 0.3046 C 0 0 0 0 0 0 -3.9270 1.4657 0.2450 C 0 0 0 0 0 0 -4.8110 0.4352 -0.1225 C 0 0 0 0 0 0 -4.3092 -0.8441 -0.4314 C 0 0 0 0 0 0 -2.9235 -1.0918 -0.3710 C 0 0 0 0 0 0 -2.0292 -0.0590 -0.0039 C 0 0 0 0 0 0 -0.5718 -0.2856 0.0846 C 0 0 0 0 0 0 -0.0270 -1.5104 0.2634 C 0 0 0 0 0 0 1.4242 -1.7079 0.3102 C 0 0 0 0 0 0 1.9176 -2.8234 0.4768 O 0 0 0 0 0 0 2.2415 -0.4906 0.1444 C 0 0 0 0 0 0 3.6515 -0.5477 0.1819 C 0 0 0 0 0 0 4.4049 0.6310 0.0221 C 0 0 0 0 0 0 3.7525 1.8623 -0.1746 C 0 0 0 0 0 0 2.3459 1.9179 -0.2120 C 0 0 0 0 0 0 1.5844 0.7434 -0.0527 C 0 0 0 0 0 0 0.2121 0.8341 -0.0965 O 0 0 0 0 0 0 5.7661 0.5903 0.0563 O 0 0 0 0 0 0 -6.1494 0.6862 -0.1769 O 0 0 0 0 0 0 -1.8765 2.0212 0.5927 H 0 0 0 0 0 0 -4.3119 2.4468 0.4825 H 0 0 0 0 0 0 -4.9767 -1.6431 -0.7183 H 0 0 0 0 0 0 -2.5640 -2.0772 -0.6248 H 0 0 0 0 0 0 -0.6375 -2.3893 0.3938 H 0 0 0 0 0 0 4.1430 -1.4983 0.3337 H 0 0 0 0 0 0 4.3322 2.7657 -0.2973 H 0 0 0 0 0 0 1.8492 2.8647 -0.3641 H 0 0 0 0 0 0 6.1188 -0.2756 0.1924 H 0 0 0 0 0 0 -6.6694 -0.0577 -0.4378 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00057656 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -13.0799 > 0.000111664 > 1 $$$$ ZINC00047551 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.7864 -1.0389 0.7747 C 0 0 0 0 0 0 -4.1884 -0.9091 0.7994 C 0 0 0 0 0 0 -4.8203 0.0801 0.0242 C 0 0 0 0 0 0 -4.0494 0.9412 -0.7804 C 0 0 0 0 0 0 -2.6472 0.8117 -0.8073 C 0 0 0 0 0 0 -2.0030 -0.1737 -0.0242 C 0 0 0 0 0 0 -0.5299 -0.3307 -0.0695 C 0 0 0 0 0 0 0.0089 -1.5706 -0.1122 C 0 0 0 0 0 0 1.3495 -1.8657 -0.1080 O 0 0 0 0 0 0 2.2615 -0.8412 -0.0390 C 0 0 0 0 0 0 3.6357 -1.1540 -0.0483 C 0 0 0 0 0 0 4.6006 -0.1312 0.0257 C 0 0 0 0 0 0 4.1931 1.2146 0.1100 C 0 0 0 0 0 0 2.8208 1.5328 0.1194 C 0 0 0 0 0 0 1.8514 0.5072 0.0444 C 0 0 0 0 0 0 0.4014 0.8212 0.0500 C 0 0 0 0 0 0 0.0009 1.9833 0.1466 O 0 0 0 0 0 0 5.9259 -0.4527 0.0156 O 0 0 0 0 0 0 -6.1777 0.1949 0.0588 O 0 0 0 0 0 0 -2.3219 -1.8005 1.3837 H 0 0 0 0 0 0 -4.7815 -1.5685 1.4165 H 0 0 0 0 0 0 -4.5198 1.7047 -1.3821 H 0 0 0 0 0 0 -2.0699 1.4781 -1.4324 H 0 0 0 0 0 0 -0.5828 -2.4723 -0.1672 H 0 0 0 0 0 0 3.9500 -2.1855 -0.1117 H 0 0 0 0 0 0 4.9207 2.0109 0.1680 H 0 0 0 0 0 0 2.5121 2.5670 0.1843 H 0 0 0 0 0 0 6.5023 0.2936 0.0724 H 0 0 0 0 0 0 -6.5138 0.9005 -0.4715 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00047551 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 13.3414 > 0.000113382 > 1 $$$$ ZINC00039316 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.4923 1.2426 0.6775 C 0 0 0 0 0 0 -3.8664 1.5488 0.6406 C 0 0 0 0 0 0 -4.7507 0.7358 -0.0918 C 0 0 0 0 0 0 -4.2602 -0.3844 -0.7910 C 0 0 0 0 0 0 -2.8856 -0.6909 -0.7543 C 0 0 0 0 0 0 -1.9929 0.1192 -0.0161 C 0 0 0 0 0 0 -0.5434 -0.1652 0.0503 C 0 0 0 0 0 0 -0.0005 -1.4084 0.0981 C 0 0 0 0 0 0 1.4557 -1.6057 0.1201 C 0 0 0 0 0 0 1.9374 -2.7401 0.1786 O 0 0 0 0 0 0 2.2768 -0.3834 0.0704 C 0 0 0 0 0 0 3.6869 -0.4473 0.0928 C 0 0 0 0 0 0 4.4418 0.7404 0.0455 C 0 0 0 0 0 0 3.7906 1.9860 -0.0241 C 0 0 0 0 0 0 2.3839 2.0472 -0.0464 C 0 0 0 0 0 0 1.6208 0.8640 0.0009 C 0 0 0 0 0 0 0.2486 0.9613 -0.0243 O 0 0 0 0 0 0 5.8031 0.6950 0.0665 O 0 0 0 0 0 0 -0.7142 -2.5425 0.1670 O 0 0 0 0 0 0 -6.0783 1.0422 -0.1196 O 0 0 0 0 0 0 -1.8229 1.8736 1.2440 H 0 0 0 0 0 0 -4.2426 2.4088 1.1753 H 0 0 0 0 0 0 -4.9260 -1.0155 -1.3604 H 0 0 0 0 0 0 -2.5238 -1.5466 -1.3043 H 0 0 0 0 0 0 4.1776 -1.4089 0.1466 H 0 0 0 0 0 0 4.3713 2.8964 -0.0607 H 0 0 0 0 0 0 1.8881 3.0053 -0.1007 H 0 0 0 0 0 0 6.1579 -0.1794 0.1144 H 0 0 0 0 0 0 -0.0698 -3.2388 0.2271 H 0 0 0 0 0 0 -6.5969 0.4408 -0.6306 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00039316 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -4.25911 > 9.67668e-05 > 1 $$$$ ZINC00041692 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.9460 -1.0578 -0.8356 C 0 0 0 0 0 0 4.3423 -0.8764 -0.8561 C 0 0 0 0 0 0 4.9399 0.1024 -0.0416 C 0 0 0 0 0 0 4.1404 0.9016 0.7983 C 0 0 0 0 0 0 2.7438 0.7208 0.8210 C 0 0 0 0 0 0 2.1342 -0.2544 -0.0015 C 0 0 0 0 0 0 0.6681 -0.4659 0.0378 C 0 0 0 0 0 0 0.1761 -1.7235 0.0464 C 0 0 0 0 0 0 -1.1516 -2.0633 0.0322 O 0 0 0 0 0 0 -2.1017 -1.0721 -0.0020 C 0 0 0 0 0 0 -3.4560 -1.4599 0.0086 C 0 0 0 0 0 0 -4.4755 -0.4931 -0.0300 C 0 0 0 0 0 0 -4.1391 0.8726 -0.0806 C 0 0 0 0 0 0 -2.7887 1.2762 -0.0921 C 0 0 0 0 0 0 -1.7537 0.2997 -0.0512 C 0 0 0 0 0 0 -0.3039 0.6530 -0.0542 C 0 0 0 0 0 0 0.0666 1.8294 -0.1272 O 0 0 0 0 0 0 -2.5340 2.6201 -0.1430 O 0 0 0 0 0 0 -5.7818 -0.8891 -0.0188 O 0 0 0 0 0 0 6.2922 0.2670 -0.0727 O 0 0 0 0 0 0 2.5078 -1.8106 -1.4744 H 0 0 0 0 0 0 4.9575 -1.4885 -1.4999 H 0 0 0 0 0 0 4.5851 1.6558 1.4305 H 0 0 0 0 0 0 2.1449 1.3393 1.4741 H 0 0 0 0 0 0 0.7994 -2.6050 0.0780 H 0 0 0 0 0 0 -3.7131 -2.5087 0.0459 H 0 0 0 0 0 0 -4.9115 1.6272 -0.1116 H 0 0 0 0 0 0 -1.5989 2.8059 -0.1679 H 0 0 0 0 0 0 -6.3987 -0.1735 -0.0500 H 0 0 0 0 0 0 6.6061 0.9596 0.4875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00041692 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 27.3815 > 0.000142935 > 1 $$$$ ZINC00113304 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.5246 0.9047 -0.6594 C 0 0 0 0 0 0 -5.8230 -0.1076 0.0472 O 0 0 0 0 0 0 -4.4478 -0.1184 -0.0288 C 0 0 0 0 0 0 -3.7770 -1.1173 0.7029 C 0 0 0 0 0 0 -2.3719 -1.2060 0.6863 C 0 0 0 0 0 0 -1.6082 -0.2849 -0.0650 C 0 0 0 0 0 0 -2.2766 0.7132 -0.8082 C 0 0 0 0 0 0 -3.6823 0.7999 -0.7887 C 0 0 0 0 0 0 -0.1309 -0.3961 -0.1046 C 0 0 0 0 0 0 0.4448 -1.6165 -0.1979 C 0 0 0 0 0 0 1.7936 -1.8721 -0.1955 O 0 0 0 0 0 0 2.6742 -0.8253 -0.0743 C 0 0 0 0 0 0 4.0572 -1.0968 -0.0870 C 0 0 0 0 0 0 4.9907 -0.0504 0.0396 C 0 0 0 0 0 0 4.5429 1.2778 0.1803 C 0 0 0 0 0 0 3.1617 1.5548 0.1932 C 0 0 0 0 0 0 2.2236 0.5054 0.0656 C 0 0 0 0 0 0 0.7649 0.7762 0.0739 C 0 0 0 0 0 0 0.3298 1.9206 0.2198 O 0 0 0 0 0 0 6.3250 -0.3319 0.0255 O 0 0 0 0 0 0 -6.2445 1.9003 -0.3126 H 0 0 0 0 0 0 -6.3517 0.8334 -1.7340 H 0 0 0 0 0 0 -7.5947 0.7861 -0.4896 H 0 0 0 0 0 0 -4.3513 -1.8224 1.2858 H 0 0 0 0 0 0 -1.8900 -1.9802 1.2654 H 0 0 0 0 0 0 -1.7155 1.4239 -1.3981 H 0 0 0 0 0 0 -4.1485 1.5822 -1.3673 H 0 0 0 0 0 0 -0.1196 -2.5317 -0.2981 H 0 0 0 0 0 0 4.4023 -2.1148 -0.1935 H 0 0 0 0 0 0 5.2461 2.0918 0.2790 H 0 0 0 0 0 0 2.8218 2.5755 0.3014 H 0 0 0 0 0 0 6.8784 0.4279 0.1190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 M END > ZINC00113304 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 19.7402 > 7.88269e-05 > 1 $$$$ ZINC01631270 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.1780 -3.0236 -0.3848 C 0 0 0 0 0 0 0.1516 -1.9848 0.7475 C 0 0 0 0 0 0 0.6857 -0.6151 0.3102 C 0 0 0 0 0 0 2.1533 -0.4588 0.2087 C 0 0 0 0 0 0 3.0779 -1.4906 0.5034 C 0 0 0 0 0 0 4.4637 -1.2702 0.3868 C 0 0 0 0 0 0 4.9423 -0.0127 -0.0236 C 0 0 0 0 0 0 4.0316 1.0186 -0.3137 C 0 0 0 0 0 0 2.6438 0.8003 -0.1978 C 0 0 0 0 0 0 1.7957 1.8403 -0.4856 O 0 0 0 0 0 0 0.4402 1.7517 -0.3949 C 0 0 0 0 0 0 -0.2656 2.7231 -0.6615 O 0 0 0 0 0 0 -0.1309 0.4373 0.0351 C 0 0 0 0 0 0 -1.5989 0.3034 0.1020 C 0 0 0 0 0 0 -2.3021 -0.3148 -0.9520 C 0 0 0 0 0 0 -3.7041 -0.4364 -0.8912 C 0 0 0 0 0 0 -4.4204 0.0674 0.2236 C 0 0 0 0 0 0 -3.7066 0.6940 1.2648 C 0 0 0 0 0 0 -2.3052 0.8182 1.2077 C 0 0 0 0 0 0 -5.7883 -0.0099 0.3661 O 0 0 0 0 0 0 -6.5391 -0.5992 -0.6851 C 0 0 0 0 0 0 6.2817 0.2152 -0.1408 O 0 0 0 0 0 0 -0.2084 -3.9823 -0.0379 H 0 0 0 0 0 0 1.1846 -3.1929 -0.7661 H 0 0 0 0 0 0 -0.4414 -2.7058 -1.2235 H 0 0 0 0 0 0 -0.8786 -1.9061 1.0936 H 0 0 0 0 0 0 0.6964 -2.3348 1.6242 H 0 0 0 0 0 0 2.7464 -2.4663 0.8217 H 0 0 0 0 0 0 5.1482 -2.0740 0.6157 H 0 0 0 0 0 0 4.3980 1.9857 -0.6264 H 0 0 0 0 0 0 -1.7681 -0.6960 -1.8100 H 0 0 0 0 0 0 -4.2069 -0.9179 -1.7153 H 0 0 0 0 0 0 -4.2441 1.0881 2.1147 H 0 0 0 0 0 0 -1.7772 1.3093 2.0121 H 0 0 0 0 0 0 -6.4104 -0.0541 -1.6211 H 0 0 0 0 0 0 -6.2645 -1.6444 -0.8335 H 0 0 0 0 0 0 -7.5984 -0.5702 -0.4303 H 0 0 0 0 0 0 6.8239 -0.5278 0.0749 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 26 1 0 0 0 2 27 1 0 0 0 3 13 2 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 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 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 38 1 0 0 0 M END > ZINC01631270 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 28.1555 > 0.000126853 > 1 $$$$ ZINC03815427 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.9074 0.3593 -1.7865 C 0 0 0 0 0 0 -2.8445 0.7137 -0.2775 C 0 0 1 0 0 0 -4.2834 0.6895 0.2719 C 0 0 0 0 0 0 -4.5866 -0.7931 0.5809 C 0 0 0 0 0 0 -3.2284 -1.5177 0.6433 C 0 0 0 0 0 0 -2.2097 -0.3770 0.5943 C 0 0 1 0 0 0 -0.7104 -0.6632 0.3333 C 0 0 1 0 0 0 -0.3475 -1.8645 -0.5505 C 0 0 0 0 0 0 1.1749 -2.1325 -0.5304 C 0 0 0 0 0 0 2.0662 -0.9193 -0.2487 C 0 0 0 0 0 0 3.4580 -1.1226 -0.1445 C 0 0 0 0 0 0 4.3184 -0.0498 0.1475 C 0 0 0 0 0 0 3.7901 1.2400 0.3399 C 0 0 0 0 0 0 2.4029 1.4554 0.2360 C 0 0 0 0 0 0 1.5301 0.3823 -0.0582 C 0 0 0 0 0 0 0.0258 0.5799 -0.2186 C 0 0 2 0 0 0 -0.5905 1.8905 0.3273 C 0 0 0 0 0 0 -2.0905 2.0545 -0.0512 C 0 0 0 0 0 0 5.6604 -0.2697 0.2450 O 0 0 0 0 0 0 -3.4662 1.1170 -2.3365 H 0 0 0 0 0 0 -1.9330 0.2909 -2.2605 H 0 0 0 0 0 0 -3.4094 -0.5909 -1.9663 H 0 0 0 0 0 0 -5.0107 1.1292 -0.4120 H 0 0 0 0 0 0 -4.3430 1.2577 1.2015 H 0 0 0 0 0 0 -5.2093 -1.2318 -0.1998 H 0 0 0 0 0 0 -5.1332 -0.8870 1.5200 H 0 0 0 0 0 0 -3.1214 -2.1253 1.5425 H 0 0 0 0 0 0 -3.1240 -2.1777 -0.2179 H 0 0 0 0 0 0 -2.2216 0.0326 1.6082 H 0 0 0 0 0 0 -0.2984 -0.8800 1.3213 H 0 0 0 0 0 0 -0.8742 -2.7670 -0.2414 H 0 0 0 0 0 0 -0.6657 -1.6614 -1.5731 H 0 0 0 0 0 0 1.3852 -2.8613 0.2536 H 0 0 0 0 0 0 1.4835 -2.5984 -1.4669 H 0 0 0 0 0 0 3.8724 -2.1106 -0.2832 H 0 0 0 0 0 0 4.4379 2.0738 0.5650 H 0 0 0 0 0 0 2.0310 2.4565 0.3829 H 0 0 0 0 0 0 -0.0928 0.6244 -1.2988 H 0 0 0 0 0 0 -0.4779 1.9084 1.4121 H 0 0 0 0 0 0 -0.0594 2.7618 -0.0535 H 0 0 0 0 0 0 -2.1736 2.6713 -0.9470 H 0 0 0 0 0 0 -2.5713 2.6361 0.7360 H 0 0 0 0 0 0 6.1551 0.5090 0.4449 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 18 1 0 0 0 2 3 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 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 16 1 0 0 0 7 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 9 34 1 0 0 0 10 15 2 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 12 19 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 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 M END > ZINC03815427 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_18_3_1 > 6_S_2_7_5_29 > 7_R_16_6_8_30 > 16_R_15_7_17_38 > 45.2961 > 9.25051e-05 > 1 $$$$ ZINC03814416 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.2709 -0.7076 -1.6704 C 0 0 0 0 0 0 2.2378 -0.5850 -0.1193 C 0 0 2 0 0 0 1.5104 -1.7987 0.4902 C 0 0 0 0 0 0 -0.0038 -1.7822 0.1635 C 0 0 0 0 0 0 -0.6936 -0.4426 0.5486 C 0 0 2 0 0 0 -2.1984 -0.3799 0.2509 C 0 0 0 0 0 0 -3.0012 -1.5421 0.3449 C 0 0 0 0 0 0 -4.3854 -1.4868 0.0972 C 0 0 0 0 0 0 -4.9914 -0.2648 -0.2400 C 0 0 0 0 0 0 -4.2107 0.9013 -0.3230 C 0 0 0 0 0 0 -2.8228 0.8552 -0.0747 C 0 0 0 0 0 0 -2.0349 2.1533 -0.1842 C 0 0 0 0 0 0 -0.6176 2.0741 0.3942 C 0 0 0 0 0 0 0.0694 0.7745 -0.0406 C 0 0 1 0 0 0 1.5449 0.6887 0.3933 C 0 0 2 0 0 0 2.5144 1.8193 0.0339 C 0 0 0 0 0 0 3.9088 1.1719 0.1658 C 0 0 0 0 0 0 3.6585 -0.3291 0.4238 C 0 0 2 0 0 0 4.6468 -1.1454 -0.1694 O 0 0 0 0 0 0 2.7914 0.1240 -2.1432 H 0 0 0 0 0 0 2.7959 -1.6143 -1.9721 H 0 0 0 0 0 0 1.2822 -0.7616 -2.1203 H 0 0 0 0 0 0 1.9650 -2.7247 0.1356 H 0 0 0 0 0 0 1.6375 -1.7990 1.5734 H 0 0 0 0 0 0 -0.4549 -2.6147 0.7004 H 0 0 0 0 0 0 -0.1647 -1.9852 -0.8951 H 0 0 0 0 0 0 -0.6327 -0.3679 1.6355 H 0 0 0 0 0 0 -2.5765 -2.4956 0.6144 H 0 0 0 0 0 0 -4.9828 -2.3838 0.1697 H 0 0 0 0 0 0 -6.0537 -0.2208 -0.4309 H 0 0 0 0 0 0 -4.6839 1.8379 -0.5798 H 0 0 0 0 0 0 -1.9785 2.4111 -1.2425 H 0 0 0 0 0 0 -2.5871 2.9582 0.3024 H 0 0 0 0 0 0 -0.0490 2.9488 0.0786 H 0 0 0 0 0 0 -0.6653 2.1099 1.4833 H 0 0 0 0 0 0 0.0130 0.7378 -1.1282 H 0 0 0 0 0 0 1.5376 0.6489 1.4854 H 0 0 0 0 0 0 2.3473 2.1584 -0.9891 H 0 0 0 0 0 0 2.3979 2.6817 0.6909 H 0 0 0 0 0 0 4.4870 1.6179 0.9756 H 0 0 0 0 0 0 4.4686 1.3273 -0.7578 H 0 0 0 0 0 0 3.6717 -0.5076 1.5010 H 0 0 0 0 0 0 5.4815 -0.9535 0.2292 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 25 1 0 0 0 4 26 1 0 0 0 5 14 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 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 M END > ZINC03814416 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_27 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 34.9786 > 0.000125553 > 1 $$$$ ZINC03814364 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.5597 -0.7128 1.7150 C 0 0 0 0 0 0 -2.5849 -0.5816 0.1644 C 0 0 2 0 0 0 -1.8582 -1.7786 -0.4781 C 0 0 0 0 0 0 -0.3339 -1.7364 -0.2053 C 0 0 0 0 0 0 0.3176 -0.3825 -0.6065 C 0 0 2 0 0 0 1.8305 -0.2939 -0.3606 C 0 0 0 0 0 0 2.6509 -1.4407 -0.4851 C 0 0 0 0 0 0 4.0418 -1.3620 -0.2848 C 0 0 0 0 0 0 4.6365 -0.1290 0.0348 C 0 0 0 0 0 0 3.8379 1.0213 0.1479 C 0 0 0 0 0 0 2.4433 0.9512 -0.0526 C 0 0 0 0 0 0 1.6373 2.2349 0.0890 C 0 0 0 0 0 0 0.2013 2.1317 -0.4372 C 0 0 0 0 0 0 -0.4458 0.8178 0.0158 C 0 0 1 0 0 0 -1.9340 0.7072 -0.3653 C 0 0 2 0 0 0 -2.9103 1.8179 0.0355 C 0 0 0 0 0 0 -4.2967 1.1457 -0.0493 C 0 0 0 0 0 0 -4.0286 -0.3489 -0.3256 C 0 0 2 0 0 0 -4.9794 -1.1870 0.2977 O 0 0 0 0 0 0 5.9825 -0.0385 0.2321 O 0 0 0 0 0 0 -3.0781 0.1065 2.2110 H 0 0 0 0 0 0 -3.0566 -1.6307 2.0302 H 0 0 0 0 0 0 -1.5546 -0.7504 2.1288 H 0 0 0 0 0 0 -2.2833 -2.7145 -0.1131 H 0 0 0 0 0 0 -2.0240 -1.7752 -1.5560 H 0 0 0 0 0 0 0.1124 -2.5578 -0.7629 H 0 0 0 0 0 0 -0.1322 -1.9423 0.8458 H 0 0 0 0 0 0 0.2170 -0.3032 -1.6902 H 0 0 0 0 0 0 2.2341 -2.4008 -0.7424 H 0 0 0 0 0 0 4.6407 -2.2549 -0.3833 H 0 0 0 0 0 0 4.3034 1.9653 0.3912 H 0 0 0 0 0 0 1.6155 2.4901 1.1493 H 0 0 0 0 0 0 2.1573 3.0505 -0.4151 H 0 0 0 0 0 0 0.2083 2.1734 -1.5271 H 0 0 0 0 0 0 -0.3710 2.9947 -0.0968 H 0 0 0 0 0 0 -0.3498 0.7778 1.1005 H 0 0 0 0 0 0 -1.9656 0.6733 -1.4571 H 0 0 0 0 0 0 -2.7123 2.1550 1.0537 H 0 0 0 0 0 0 -2.8335 2.6856 -0.6203 H 0 0 0 0 0 0 -4.8250 1.2857 0.8950 H 0 0 0 0 0 0 -4.9121 1.5856 -0.8347 H 0 0 0 0 0 0 -4.0777 -0.5215 -1.4028 H 0 0 0 0 0 0 -5.8322 -1.0053 -0.0661 H 0 0 0 0 0 0 6.4316 -0.8640 0.1427 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 M END > ZINC03814364 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_28 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 30.2769 > 0.000107955 > 1 $$$$ ZINC03814379 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.8928 0.7067 1.5724 C 0 0 0 0 0 0 2.6281 0.5764 0.0446 C 0 0 2 0 0 0 1.8227 1.7867 -0.4625 C 0 0 0 0 0 0 0.3823 1.7826 0.1016 C 0 0 0 0 0 0 -0.3764 0.4488 -0.1493 C 0 0 1 0 0 0 0.4639 -0.7804 0.3005 C 0 0 2 0 0 0 1.8593 -0.6949 -0.3482 C 0 0 2 0 0 0 2.8673 -1.8292 -0.1362 C 0 0 0 0 0 0 4.2290 -1.1907 -0.4802 C 0 0 0 0 0 0 3.9501 0.3105 -0.7036 C 0 0 2 0 0 0 5.0199 1.1233 -0.2673 O 0 0 0 0 0 0 -0.2690 -2.0787 -0.0708 C 0 0 0 0 0 0 -1.6368 -2.1406 0.6143 C 0 0 0 0 0 0 -2.4889 -0.9242 0.2912 C 0 0 0 0 0 0 -3.7731 -1.0660 -0.0993 C 0 0 0 0 0 0 -4.6500 0.0926 -0.2989 C 0 0 0 0 0 0 -5.7544 0.0107 -0.8300 O 0 0 0 0 0 0 -4.1612 1.4386 0.2226 C 0 0 0 0 0 0 -2.6614 1.6055 -0.0509 C 0 0 0 0 0 0 -1.7965 0.4353 0.4854 C 0 0 2 0 0 0 1.9824 0.7515 2.1654 H 0 0 0 0 0 0 3.4864 -0.1186 1.9631 H 0 0 0 0 0 0 3.4491 1.6191 1.7885 H 0 0 0 0 0 0 1.7768 1.7720 -1.5521 H 0 0 0 0 0 0 2.3324 2.7137 -0.1966 H 0 0 0 0 0 0 0.4008 1.9994 1.1694 H 0 0 0 0 0 0 -0.1545 2.6131 -0.3560 H 0 0 0 0 0 0 -0.5079 0.3642 -1.2297 H 0 0 0 0 0 0 0.5717 -0.7657 1.3849 H 0 0 0 0 0 0 1.6877 -0.6578 -1.4269 H 0 0 0 0 0 0 2.8557 -2.1643 0.9016 H 0 0 0 0 0 0 2.6481 -2.6929 -0.7645 H 0 0 0 0 0 0 4.9214 -1.3464 0.3485 H 0 0 0 0 0 0 4.6753 -1.6428 -1.3665 H 0 0 0 0 0 0 3.8031 0.4855 -1.7715 H 0 0 0 0 0 0 5.7838 0.9278 -0.7877 H 0 0 0 0 0 0 -0.3916 -2.1470 -1.1528 H 0 0 0 0 0 0 0.3202 -2.9454 0.2300 H 0 0 0 0 0 0 -2.1543 -3.0577 0.3293 H 0 0 0 0 0 0 -1.5028 -2.1842 1.6959 H 0 0 0 0 0 0 -4.2138 -2.0435 -0.2243 H 0 0 0 0 0 0 -4.3621 1.4887 1.2925 H 0 0 0 0 0 0 -4.7298 2.2385 -0.2521 H 0 0 0 0 0 0 -2.3284 2.5483 0.3829 H 0 0 0 0 0 0 -2.5201 1.7009 -1.1289 H 0 0 0 0 0 0 -1.6887 0.5594 1.5643 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 10 1 0 0 0 2 3 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 20 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 29 1 0 0 0 7 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 9 34 1 0 0 0 10 11 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 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 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 M END > ZINC03814379 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_20_6_4_28 > 6_R_7_5_12_29 > 7_S_2_6_8_30 > 10_S_11_2_9_35 > 20_R_14_5_19_46 > 31.4506 > 0.000110521 > 1 $$$$ ZINC01070102 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.9672 1.3273 0.7882 C 0 0 0 0 0 0 -2.7043 0.7040 0.1373 C 0 0 1 0 0 0 -1.7942 1.8766 -0.2999 C 0 0 0 0 0 0 -0.3373 1.4926 -0.5790 C 0 0 0 0 0 0 0.2851 0.7459 0.6142 C 0 0 2 0 0 0 1.7731 0.5050 0.3755 C 0 0 0 0 0 0 2.6639 1.5958 0.4746 C 0 0 0 0 0 0 4.0408 1.4196 0.2441 C 0 0 0 0 0 0 4.5404 0.1483 -0.0862 C 0 0 0 0 0 0 3.6613 -0.9477 -0.1830 C 0 0 0 0 0 0 2.2793 -0.7775 0.0459 C 0 0 0 0 0 0 1.3704 -1.9927 -0.0375 C 0 0 0 0 0 0 -0.1223 -1.6479 -0.1137 C 0 0 0 0 0 0 -0.5012 -0.5498 0.9101 C 0 0 2 0 0 0 -2.0214 -0.2610 1.1425 C 0 0 2 0 0 0 -2.9083 -1.5185 1.0920 C 0 0 0 0 0 0 -3.4823 -1.5786 -0.3359 C 0 0 0 0 0 0 -3.1077 -0.2466 -1.0110 C 0 0 1 0 0 0 -4.1652 0.2513 -1.8059 O 0 0 0 0 0 0 5.8759 -0.0135 -0.3072 O 0 0 0 0 0 0 -3.7232 1.8705 1.7011 H 0 0 0 0 0 0 -4.4478 2.0356 0.1122 H 0 0 0 0 0 0 -4.7182 0.5803 1.0425 H 0 0 0 0 0 0 -2.2219 2.3645 -1.1770 H 0 0 0 0 0 0 -1.7868 2.6346 0.4844 H 0 0 0 0 0 0 -0.2659 0.8993 -1.4896 H 0 0 0 0 0 0 0.2268 2.4039 -0.7801 H 0 0 0 0 0 0 0.2082 1.3885 1.4932 H 0 0 0 0 0 0 2.2919 2.5785 0.7244 H 0 0 0 0 0 0 4.7140 2.2609 0.3199 H 0 0 0 0 0 0 4.0413 -1.9281 -0.4285 H 0 0 0 0 0 0 1.6522 -2.6021 -0.8971 H 0 0 0 0 0 0 1.5560 -2.6008 0.8487 H 0 0 0 0 0 0 -0.3431 -1.3175 -1.1257 H 0 0 0 0 0 0 -0.6857 -2.5670 0.0327 H 0 0 0 0 0 0 -0.1339 -0.9233 1.8677 H 0 0 0 0 0 0 -2.0879 0.1770 2.1400 H 0 0 0 0 0 0 -2.3953 -2.4313 1.3926 H 0 0 0 0 0 0 -3.7324 -1.4012 1.7968 H 0 0 0 0 0 0 -3.0757 -2.4219 -0.8947 H 0 0 0 0 0 0 -4.5639 -1.7137 -0.2872 H 0 0 0 0 0 0 -2.2569 -0.4065 -1.6713 H 0 0 0 0 0 0 -4.3152 -0.3458 -2.5224 H 0 0 0 0 0 0 6.1167 -0.9001 -0.5239 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 M END > ZINC01070102 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 5_S_6_14_4_28 > 14_S_15_5_13_36 > 15_S_2_14_16_37 > 18_R_19_2_17_42 > 32.4454 > 0.000106641 > 1 $$$$ ZINC03815415 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.5302 0.5167 2.0251 C 0 0 0 0 0 0 2.6053 0.5852 0.4748 C 0 0 2 0 0 0 1.8771 1.8581 -0.0133 C 0 0 0 0 0 0 0.3468 1.7656 0.2080 C 0 0 0 0 0 0 -0.2737 0.4741 -0.3964 C 0 0 2 0 0 0 -1.7927 0.3415 -0.2140 C 0 0 0 0 0 0 -2.6227 1.4882 -0.2167 C 0 0 0 0 0 0 -4.0180 1.3736 -0.0725 C 0 0 0 0 0 0 -4.6076 0.1051 0.0676 C 0 0 0 0 0 0 -3.7993 -1.0439 0.0567 C 0 0 0 0 0 0 -2.4002 -0.9377 -0.0896 C 0 0 0 0 0 0 -1.5842 -2.2226 -0.0939 C 0 0 0 0 0 0 -0.1360 -2.0396 -0.5612 C 0 0 0 0 0 0 0.4849 -0.7939 0.0812 C 0 0 1 0 0 0 1.9829 -0.6266 -0.2381 C 0 0 2 0 0 0 2.9532 -1.7748 0.0496 C 0 0 0 0 0 0 4.3383 -1.0964 0.0972 C 0 0 0 0 0 0 4.0906 0.4305 0.0722 C 0 0 1 0 0 0 4.3257 0.9043 -1.2402 O 0 0 0 0 0 0 -5.9579 -0.0202 0.2091 O 0 0 0 0 0 0 1.5118 0.5170 2.4077 H 0 0 0 0 0 0 3.0150 -0.3714 2.4287 H 0 0 0 0 0 0 3.0297 1.3775 2.4703 H 0 0 0 0 0 0 2.0544 2.0053 -1.0794 H 0 0 0 0 0 0 2.2816 2.7419 0.4802 H 0 0 0 0 0 0 -0.0925 2.6507 -0.2485 H 0 0 0 0 0 0 0.1087 1.8263 1.2694 H 0 0 0 0 0 0 -0.1360 0.5444 -1.4768 H 0 0 0 0 0 0 -2.2094 2.4764 -0.3370 H 0 0 0 0 0 0 -4.6240 2.2671 -0.0753 H 0 0 0 0 0 0 -4.2607 -2.0151 0.1604 H 0 0 0 0 0 0 -1.5884 -2.6150 0.9237 H 0 0 0 0 0 0 -2.0805 -2.9685 -0.7160 H 0 0 0 0 0 0 -0.1126 -1.9338 -1.6467 H 0 0 0 0 0 0 0.4365 -2.9364 -0.3246 H 0 0 0 0 0 0 0.3585 -0.8994 1.1583 H 0 0 0 0 0 0 2.0501 -0.4488 -1.3143 H 0 0 0 0 0 0 2.7223 -2.2437 1.0066 H 0 0 0 0 0 0 2.9042 -2.5482 -0.7174 H 0 0 0 0 0 0 4.8492 -1.3820 1.0176 H 0 0 0 0 0 0 4.9715 -1.4246 -0.7281 H 0 0 0 0 0 0 4.7593 0.9625 0.7514 H 0 0 0 0 0 0 5.2426 0.7997 -1.4428 H 0 0 0 0 0 0 -6.4142 0.8060 0.1999 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 M END > ZINC03815415 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_28 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_R_19_2_17_42 > 31.0824 > 9.6395e-05 > 1 $$$$ ZINC03815416 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.5328 -0.6616 -1.8636 C 0 0 0 0 0 0 2.5970 -0.5743 -0.3153 C 0 0 2 0 0 0 1.9151 -1.7952 0.3300 C 0 0 0 0 0 0 0.3788 -1.7451 0.1233 C 0 0 0 0 0 0 -0.2640 -0.3957 0.5616 C 0 0 2 0 0 0 -1.7813 -0.3036 0.3486 C 0 0 0 0 0 0 -2.5968 -1.4563 0.4504 C 0 0 0 0 0 0 -3.9915 -1.3745 0.2800 C 0 0 0 0 0 0 -4.5947 -0.1331 0.0131 C 0 0 0 0 0 0 -3.8006 1.0223 -0.0773 C 0 0 0 0 0 0 -2.4023 0.9495 0.0938 C 0 0 0 0 0 0 -1.6026 2.2401 -0.0212 C 0 0 0 0 0 0 -0.1517 2.1228 0.4600 C 0 0 0 0 0 0 0.4821 0.8235 -0.0495 C 0 0 1 0 0 0 1.9768 0.6951 0.2932 C 0 0 2 0 0 0 2.9645 1.8220 -0.0433 C 0 0 0 0 0 0 4.3476 1.1612 0.1418 C 0 0 0 0 0 0 4.0554 -0.3346 0.0654 C 0 0 0 0 0 0 4.8824 -1.2188 0.2726 O 0 0 0 0 0 0 -5.9444 -0.0393 -0.1550 O 0 0 0 0 0 0 3.0218 0.1826 -2.3502 H 0 0 0 0 0 0 3.0365 -1.5630 -2.2157 H 0 0 0 0 0 0 1.5153 -0.7037 -2.2473 H 0 0 0 0 0 0 2.3201 -2.7192 -0.0852 H 0 0 0 0 0 0 2.1390 -1.8251 1.3977 H 0 0 0 0 0 0 0.1368 -1.9384 -0.9218 H 0 0 0 0 0 0 -0.0471 -2.5729 0.6880 H 0 0 0 0 0 0 -0.1430 -0.3393 1.6447 H 0 0 0 0 0 0 -2.1737 -2.4236 0.6673 H 0 0 0 0 0 0 -4.5868 -2.2716 0.3603 H 0 0 0 0 0 0 -4.2729 1.9726 -0.2798 H 0 0 0 0 0 0 -1.6115 2.5353 -1.0713 H 0 0 0 0 0 0 -2.1103 3.0344 0.5276 H 0 0 0 0 0 0 0.4102 2.9964 0.1292 H 0 0 0 0 0 0 -0.1280 2.1325 1.5505 H 0 0 0 0 0 0 0.3577 0.8154 -1.1321 H 0 0 0 0 0 0 2.0177 0.6021 1.3827 H 0 0 0 0 0 0 2.8340 2.1646 -1.0704 H 0 0 0 0 0 0 2.8387 2.6839 0.6126 H 0 0 0 0 0 0 4.7702 1.3874 1.1205 H 0 0 0 0 0 0 5.0586 1.4636 -0.6267 H 0 0 0 0 0 0 -6.3919 -0.8669 -0.0769 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 20 42 1 0 0 0 M END > ZINC03815416 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_28 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 30.7966 > 8.91186e-05 > 1 $$$$ ZINC03815431 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.4183 1.0694 1.8354 C 0 0 0 0 0 0 2.5065 0.9843 0.2853 C 0 0 2 0 0 0 1.6853 2.1214 -0.3528 C 0 0 0 0 0 0 0.1646 1.9233 -0.1304 C 0 0 0 0 0 0 -0.3438 0.5188 -0.5656 C 0 0 2 0 0 0 -1.8443 0.2789 -0.3480 C 0 0 0 0 0 0 -2.7701 1.3440 -0.4594 C 0 0 0 0 0 0 -4.1496 1.1264 -0.2845 C 0 0 0 0 0 0 -4.6265 -0.1659 -0.0036 C 0 0 0 0 0 0 -3.7218 -1.2360 0.0960 C 0 0 0 0 0 0 -2.3379 -1.0269 -0.0795 C 0 0 0 0 0 0 -1.4140 -2.2306 0.0449 C 0 0 0 0 0 0 0.0152 -1.9749 -0.4472 C 0 0 0 0 0 0 0.5211 -0.6154 0.0487 C 0 0 1 0 0 0 1.9965 -0.3497 -0.3011 C 0 0 2 0 0 0 3.0678 -1.3864 0.0592 C 0 0 0 0 0 0 4.3323 -0.5430 -0.0370 C 0 0 0 0 0 0 5.4719 -0.9993 -0.0544 O 0 0 0 0 0 0 3.9947 0.9443 -0.1155 C 0 0 0 0 0 0 -5.9600 -0.3910 0.1691 O 0 0 0 0 0 0 1.3971 1.0477 2.2116 H 0 0 0 0 0 0 2.9498 0.2573 2.3318 H 0 0 0 0 0 0 2.8596 1.9998 2.1944 H 0 0 0 0 0 0 1.8816 2.1598 -1.4255 H 0 0 0 0 0 0 1.9987 3.0880 0.0439 H 0 0 0 0 0 0 -0.0909 2.0956 0.9149 H 0 0 0 0 0 0 -0.3442 2.7038 -0.6938 H 0 0 0 0 0 0 -0.2194 0.4705 -1.6487 H 0 0 0 0 0 0 -2.4452 2.3461 -0.6874 H 0 0 0 0 0 0 -4.8311 1.9592 -0.3723 H 0 0 0 0 0 0 -4.0973 -2.2264 0.3091 H 0 0 0 0 0 0 -1.3879 -2.5133 1.0981 H 0 0 0 0 0 0 -1.8431 -3.0775 -0.4922 H 0 0 0 0 0 0 0.6625 -2.7866 -0.1147 H 0 0 0 0 0 0 0.0328 -1.9909 -1.5378 H 0 0 0 0 0 0 0.4011 -0.6110 1.1318 H 0 0 0 0 0 0 2.0329 -0.2725 -1.3914 H 0 0 0 0 0 0 2.9515 -1.7636 1.0748 H 0 0 0 0 0 0 3.0924 -2.2253 -0.6360 H 0 0 0 0 0 0 4.1479 1.2833 -1.1400 H 0 0 0 0 0 0 4.6306 1.5339 0.5449 H 0 0 0 0 0 0 -6.4878 0.3870 0.0842 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 15 1 0 0 0 2 19 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC03815431 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_15_19_3_1 > 5_S_6_14_4_28 > 14_S_5_15_13_36 > 15_S_2_14_16_37 > 24.6063 > 0.000148227 > 1 $$$$ ZINC03814361 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.0302 0.5405 2.2481 C 0 0 0 0 0 0 -1.5668 -0.0566 0.8933 C 0 0 1 0 0 0 -2.2769 -1.4334 0.7120 C 0 0 0 0 0 0 -3.8103 -1.3638 0.5816 C 0 0 0 0 0 0 -4.2327 -0.3602 -0.4830 C 0 0 0 0 0 0 -5.1115 -0.6183 -1.3011 O 0 0 0 0 0 0 -3.5408 0.9972 -0.4511 C 0 0 0 0 0 0 -2.0107 0.8635 -0.2878 C 0 0 1 0 0 0 -1.3575 2.2606 -0.2370 C 0 0 0 0 0 0 0.1144 2.2369 0.2050 C 0 0 0 0 0 0 0.7574 0.8469 0.0267 C 0 0 2 0 0 0 0.0156 -0.1806 0.9292 C 0 0 2 0 0 0 0.5961 -1.5780 0.6310 C 0 0 0 0 0 0 2.1011 -1.6419 0.9287 C 0 0 0 0 0 0 2.9621 -0.5328 0.2678 C 0 0 2 0 0 0 2.2900 0.8680 0.2997 C 0 0 1 0 0 0 3.0660 1.6339 -0.7890 C 0 0 0 0 0 0 3.3289 0.6149 -1.9001 C 0 0 0 0 0 0 3.3283 -0.7686 -1.2278 C 0 0 2 0 0 0 2.4247 -1.6091 -1.9151 O 0 0 0 0 0 0 4.2861 -0.4827 1.0692 C 0 0 0 0 0 0 -3.1041 0.7145 2.2908 H 0 0 0 0 0 0 -1.5500 1.4951 2.4598 H 0 0 0 0 0 0 -1.7839 -0.1275 3.0742 H 0 0 0 0 0 0 -1.9016 -1.9299 -0.1838 H 0 0 0 0 0 0 -2.0449 -2.0919 1.5489 H 0 0 0 0 0 0 -4.2665 -1.0765 1.5280 H 0 0 0 0 0 0 -4.2111 -2.3441 0.3236 H 0 0 0 0 0 0 -3.9680 1.5798 0.3641 H 0 0 0 0 0 0 -3.7749 1.5283 -1.3738 H 0 0 0 0 0 0 -1.6570 0.3842 -1.2032 H 0 0 0 0 0 0 -1.4295 2.7120 -1.2276 H 0 0 0 0 0 0 -1.9141 2.9207 0.4294 H 0 0 0 0 0 0 0.6470 3.0115 -0.3428 H 0 0 0 0 0 0 0.1861 2.5255 1.2541 H 0 0 0 0 0 0 0.6215 0.5425 -1.0123 H 0 0 0 0 0 0 0.3257 0.0385 1.9523 H 0 0 0 0 0 0 0.1243 -2.3409 1.2478 H 0 0 0 0 0 0 0.4005 -1.8533 -0.4048 H 0 0 0 0 0 0 2.2113 -1.5822 2.0121 H 0 0 0 0 0 0 2.4864 -2.6234 0.6498 H 0 0 0 0 0 0 2.4454 1.3372 1.2724 H 0 0 0 0 0 0 4.0155 1.9838 -0.3839 H 0 0 0 0 0 0 2.5593 2.5176 -1.1707 H 0 0 0 0 0 0 4.2689 0.8197 -2.4135 H 0 0 0 0 0 0 2.5343 0.6901 -2.6442 H 0 0 0 0 0 0 4.3139 -1.2298 -1.3141 H 0 0 0 0 0 0 2.7326 -1.7290 -2.8000 H 0 0 0 0 0 0 4.7707 -1.4597 1.0852 H 0 0 0 0 0 0 5.0044 0.2199 0.6479 H 0 0 0 0 0 0 4.1168 -0.1891 2.1056 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 8 1 0 0 0 2 12 1 0 0 0 2 3 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 2 0 0 0 5 7 1 0 0 0 7 8 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 10 35 1 0 0 0 11 16 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 14 1 0 0 0 13 38 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 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ZINC03814361 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_12_8_3_1 > 8_R_2_7_9_31 > 11_R_16_12_10_36 > 12_S_2_11_13_37 > 15_R_19_16_14_21 > 16_S_15_11_17_42 > 19_S_20_15_18_47 > 47.8192 > 0.000110213 > 1 $$$$ ZINC03814410 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.8008 -0.6113 -1.7455 C 0 0 0 0 0 0 2.8668 -0.5505 -0.1919 C 0 0 2 0 0 0 2.2330 -1.8170 0.4137 C 0 0 0 0 0 0 0.7016 -1.8557 0.1850 C 0 0 0 0 0 0 -0.0198 -0.5639 0.6654 C 0 0 2 0 0 0 -1.5409 -0.5578 0.4545 C 0 0 0 0 0 0 -2.2821 -1.7624 0.5393 C 0 0 0 0 0 0 -3.6770 -1.7700 0.3536 C 0 0 0 0 0 0 -4.3498 -0.5682 0.0886 C 0 0 0 0 0 0 -3.6391 0.6418 0.0426 C 0 0 0 0 0 0 -2.2376 0.6614 0.2213 C 0 0 0 0 0 0 -1.5107 2.0007 0.1502 C 0 0 0 0 0 0 -0.0533 1.9556 0.6233 C 0 0 0 0 0 0 0.6537 0.7080 0.0834 C 0 0 1 0 0 0 2.1569 0.6700 0.4171 C 0 0 2 0 0 0 3.0526 1.8556 0.0433 C 0 0 0 0 0 0 4.4785 1.2662 0.0562 C 0 0 0 0 0 0 4.3087 -0.2532 0.2676 C 0 0 2 0 0 0 5.2877 -1.0019 -0.4222 O 0 0 0 0 0 0 -4.3503 1.7906 -0.1479 O 0 0 0 0 0 0 -5.6909 -0.5565 -0.1556 O 0 0 0 0 0 0 3.3405 -1.4823 -2.1183 H 0 0 0 0 0 0 1.7872 -0.6896 -2.1319 H 0 0 0 0 0 0 3.2548 0.2596 -2.2162 H 0 0 0 0 0 0 2.7020 -2.7078 -0.0062 H 0 0 0 0 0 0 2.4309 -1.8523 1.4857 H 0 0 0 0 0 0 0.3232 -2.7275 0.7158 H 0 0 0 0 0 0 0.4820 -2.0271 -0.8687 H 0 0 0 0 0 0 0.1034 -0.5290 1.7491 H 0 0 0 0 0 0 -1.8002 -2.7045 0.7450 H 0 0 0 0 0 0 -4.2262 -2.6987 0.4014 H 0 0 0 0 0 0 -1.5462 2.3314 -0.8884 H 0 0 0 0 0 0 -2.0577 2.7463 0.7284 H 0 0 0 0 0 0 -0.0253 1.9415 1.7136 H 0 0 0 0 0 0 0.4553 2.8679 0.3118 H 0 0 0 0 0 0 0.5266 0.7168 -0.9989 H 0 0 0 0 0 0 2.2239 0.5872 1.5047 H 0 0 0 0 0 0 2.9447 2.6855 0.7423 H 0 0 0 0 0 0 2.8032 2.2272 -0.9514 H 0 0 0 0 0 0 5.0909 1.7059 0.8440 H 0 0 0 0 0 0 4.9677 1.4818 -0.8949 H 0 0 0 0 0 0 4.4017 -0.4722 1.3334 H 0 0 0 0 0 0 6.1391 -0.7859 -0.0745 H 0 0 0 0 0 0 -5.1970 1.7061 0.2658 H 0 0 0 0 0 0 -5.8860 0.0632 -0.8435 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC03814410 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 18.4049 > 0.000131953 > 1 $$$$ ZINC03814412 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.7130 0.6199 1.7326 C 0 0 0 0 0 0 -1.6503 0.3922 0.1968 C 0 0 2 0 0 0 -2.4773 1.5055 -0.5075 C 0 0 0 0 0 0 -3.9930 1.4166 -0.2418 C 0 0 0 0 0 0 -4.5503 0.0372 -0.6174 C 0 0 1 0 0 0 -3.7758 -1.0855 0.0868 C 0 0 0 0 0 0 -2.2675 -0.9823 -0.2169 C 0 0 2 0 0 0 -1.4752 -2.1753 0.3457 C 0 0 0 0 0 0 -0.0195 -2.1341 -0.1356 C 0 0 0 0 0 0 0.6644 -0.8010 0.2215 C 0 0 2 0 0 0 -0.1658 0.4129 -0.3094 C 0 0 2 0 0 0 0.5774 1.7642 -0.0877 C 0 0 0 0 0 0 2.0390 1.7500 -0.5928 C 0 0 0 0 0 0 2.8277 0.5718 0.0076 C 0 0 1 0 0 0 2.0889 -0.7232 -0.3635 C 0 0 1 0 0 0 3.0956 -1.8367 -0.0557 C 0 0 0 0 0 0 4.4668 -1.1999 -0.3623 C 0 0 0 0 0 0 4.1861 0.2870 -0.6646 C 0 0 2 0 0 0 5.2273 1.1295 -0.2153 O 0 0 0 0 0 0 3.0179 0.7713 1.5391 C 0 0 0 0 0 0 -5.9090 -0.0385 -0.2478 O 0 0 0 0 0 0 -1.3682 1.6163 2.0054 H 0 0 0 0 0 0 -2.7231 0.5327 2.1276 H 0 0 0 0 0 0 -1.1076 -0.0901 2.2918 H 0 0 0 0 0 0 -2.1360 2.4920 -0.1945 H 0 0 0 0 0 0 -2.3103 1.4576 -1.5845 H 0 0 0 0 0 0 -4.1994 1.6291 0.8075 H 0 0 0 0 0 0 -4.5049 2.1938 -0.8100 H 0 0 0 0 0 0 -4.4791 -0.1012 -1.6978 H 0 0 0 0 0 0 -3.9562 -1.0588 1.1613 H 0 0 0 0 0 0 -4.1558 -2.0492 -0.2542 H 0 0 0 0 0 0 -2.1852 -1.0565 -1.3030 H 0 0 0 0 0 0 -1.5143 -2.1856 1.4350 H 0 0 0 0 0 0 -1.9315 -3.1109 0.0202 H 0 0 0 0 0 0 0.0081 -2.2857 -1.2154 H 0 0 0 0 0 0 0.5285 -2.9677 0.3049 H 0 0 0 0 0 0 0.7360 -0.7554 1.3062 H 0 0 0 0 0 0 -0.2124 0.2901 -1.3930 H 0 0 0 0 0 0 0.0574 2.5704 -0.6030 H 0 0 0 0 0 0 0.5680 2.0360 0.9660 H 0 0 0 0 0 0 2.5329 2.6921 -0.3513 H 0 0 0 0 0 0 2.0387 1.6819 -1.6812 H 0 0 0 0 0 0 1.9688 -0.7340 -1.4496 H 0 0 0 0 0 0 3.0374 -2.1268 0.9941 H 0 0 0 0 0 0 2.9132 -2.7291 -0.6551 H 0 0 0 0 0 0 4.9589 -1.6856 -1.2054 H 0 0 0 0 0 0 5.1197 -1.3119 0.5046 H 0 0 0 0 0 0 4.0887 0.4132 -1.7449 H 0 0 0 0 0 0 6.0183 0.9139 -0.6844 H 0 0 0 0 0 0 3.5498 1.7013 1.7414 H 0 0 0 0 0 0 2.0795 0.8248 2.0864 H 0 0 0 0 0 0 3.6040 -0.0269 1.9921 H 0 0 0 0 0 0 -6.3968 0.6091 -0.7339 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 11 1 0 0 0 2 3 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 21 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 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 9 36 1 0 0 0 10 15 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 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 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 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 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 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 M END > ZINC03814412 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_7_3_1 > 5_S_21_6_4_29 > 7_S_2_6_8_32 > 10_R_15_11_9_37 > 11_S_2_10_12_38 > 14_S_18_15_13_20 > 15_S_14_10_16_43 > 18_S_19_14_17_48 > 38.4297 > 0.000101761 > 1 $$$$ ZINC03815439 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3368 1.3282 1.9642 C 0 0 0 0 0 0 -0.3486 0.6004 0.5957 C 0 0 1 0 0 0 0.2774 1.5363 -0.4876 C 0 0 0 0 0 0 1.8101 1.7427 -0.3940 C 0 0 0 0 0 0 2.5648 0.4029 -0.4199 C 0 0 2 0 0 0 2.0089 -0.4611 0.7224 C 0 0 1 0 0 0 0.4815 -0.7314 0.7261 C 0 0 2 0 0 0 0.0094 -1.8474 -0.2215 C 0 0 0 0 0 0 -1.4515 -2.1872 0.0501 C 0 0 0 0 0 0 -2.3356 -0.9608 -0.0336 C 0 0 0 0 0 0 -1.8243 0.3425 0.2118 C 0 0 0 0 0 0 -2.7130 1.4400 0.0944 C 0 0 0 0 0 0 -4.0662 1.2549 -0.2443 C 0 0 0 0 0 0 -4.5591 -0.0407 -0.4743 C 0 0 0 0 0 0 -3.6942 -1.1423 -0.3687 C 0 0 0 0 0 0 -5.8680 -0.2377 -0.8011 O 0 0 0 0 0 0 3.0160 -1.6038 0.8935 C 0 0 0 0 0 0 4.3676 -0.9546 0.5280 C 0 0 0 0 0 0 4.0387 0.4737 0.0422 C 0 0 1 0 0 0 4.9366 0.9185 -0.9533 O 0 0 0 0 0 0 2.4897 -0.2402 -1.8333 C 0 0 0 0 0 0 -0.8298 0.7272 2.7291 H 0 0 0 0 0 0 0.6680 1.5449 2.3205 H 0 0 0 0 0 0 -0.8559 2.2850 1.9275 H 0 0 0 0 0 0 0.0321 1.1424 -1.4733 H 0 0 0 0 0 0 -0.1969 2.5169 -0.4583 H 0 0 0 0 0 0 2.0448 2.2898 0.5190 H 0 0 0 0 0 0 2.1543 2.3751 -1.2133 H 0 0 0 0 0 0 2.1591 0.1228 1.6315 H 0 0 0 0 0 0 0.2661 -1.1350 1.7170 H 0 0 0 0 0 0 0.0969 -1.5469 -1.2611 H 0 0 0 0 0 0 0.6088 -2.7482 -0.1008 H 0 0 0 0 0 0 -1.5624 -2.6262 1.0422 H 0 0 0 0 0 0 -1.7917 -2.9369 -0.6656 H 0 0 0 0 0 0 -2.3636 2.4466 0.2644 H 0 0 0 0 0 0 -4.7138 2.1151 -0.3233 H 0 0 0 0 0 0 -4.0807 -2.1346 -0.5506 H 0 0 0 0 0 0 -6.3658 0.5624 -0.8566 H 0 0 0 0 0 0 3.0095 -2.0043 1.9077 H 0 0 0 0 0 0 2.8087 -2.4273 0.2110 H 0 0 0 0 0 0 5.0514 -0.9352 1.3772 H 0 0 0 0 0 0 4.8454 -1.5369 -0.2614 H 0 0 0 0 0 0 4.1199 1.1574 0.8899 H 0 0 0 0 0 0 5.8059 0.9579 -0.5857 H 0 0 0 0 0 0 1.4825 -0.3044 -2.2300 H 0 0 0 0 0 0 3.0436 0.3564 -2.5583 H 0 0 0 0 0 0 2.9168 -1.2416 -1.8591 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 11 1 0 0 0 2 3 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 19 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 29 1 0 0 0 7 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 9 34 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 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M END > ZINC03815439 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_11_7_3_1 > 5_R_19_6_4_21 > 6_R_5_7_17_29 > 7_S_2_6_8_30 > 19_R_20_5_18_43 > 33.939 > 8.44088e-05 > 1 $$$$ ZINC03807917 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.9605 -0.7676 -1.6506 C 0 0 0 0 0 0 2.8356 -0.5235 -0.1231 C 0 0 2 0 0 0 2.1217 -1.6933 0.5768 C 0 0 0 0 0 0 0.6406 -1.7575 0.1349 C 0 0 0 0 0 0 -0.1370 -0.4106 0.2918 C 0 0 1 0 0 0 0.6512 0.8149 -0.2612 C 0 0 2 0 0 0 2.0989 0.7663 0.2638 C 0 0 2 0 0 0 3.0807 1.9019 -0.0603 C 0 0 0 0 0 0 4.4514 1.3320 0.3620 C 0 0 0 0 0 0 4.2265 -0.1765 0.4010 C 0 0 0 0 0 0 5.0561 -0.9948 0.7896 O 0 0 0 0 0 0 -0.0342 2.1256 0.1623 C 0 0 0 0 0 0 -1.5374 2.0745 0.0069 C 0 0 0 0 0 0 -2.2537 0.9499 -0.1788 C 0 0 0 0 0 0 -1.6195 -0.4544 -0.2304 C 0 0 2 0 0 0 -2.4363 -1.4174 0.6800 C 0 0 0 0 0 0 -3.9564 -1.3667 0.4560 C 0 0 0 0 0 0 -4.4800 0.0614 0.6254 C 0 0 1 0 0 0 -3.7682 1.0149 -0.3411 C 0 0 0 0 0 0 -5.8673 0.0752 0.3694 O 0 0 0 0 0 0 -1.6797 -0.9569 -1.6947 C 0 0 0 0 0 0 1.9966 -0.8256 -2.1524 H 0 0 0 0 0 0 3.5300 0.0155 -2.1522 H 0 0 0 0 0 0 3.4769 -1.7082 -1.8461 H 0 0 0 0 0 0 2.1799 -1.5785 1.6605 H 0 0 0 0 0 0 2.6233 -2.6347 0.3481 H 0 0 0 0 0 0 0.1487 -2.5426 0.7080 H 0 0 0 0 0 0 0.6166 -2.0945 -0.8990 H 0 0 0 0 0 0 -0.1943 -0.2416 1.3689 H 0 0 0 0 0 0 0.6591 0.7809 -1.3497 H 0 0 0 0 0 0 2.0069 0.7764 1.3541 H 0 0 0 0 0 0 2.8392 2.8171 0.4808 H 0 0 0 0 0 0 3.0713 2.1338 -1.1259 H 0 0 0 0 0 0 4.7349 1.6711 1.3581 H 0 0 0 0 0 0 5.2442 1.5945 -0.3381 H 0 0 0 0 0 0 0.1793 2.3563 1.2067 H 0 0 0 0 0 0 0.3532 2.9548 -0.4305 H 0 0 0 0 0 0 -2.0423 3.0283 0.0569 H 0 0 0 0 0 0 -2.1029 -2.4461 0.5455 H 0 0 0 0 0 0 -2.2465 -1.1779 1.7271 H 0 0 0 0 0 0 -4.2041 -1.7441 -0.5366 H 0 0 0 0 0 0 -4.4538 -2.0303 1.1644 H 0 0 0 0 0 0 -4.3137 0.3889 1.6534 H 0 0 0 0 0 0 -4.1184 2.0357 -0.1854 H 0 0 0 0 0 0 -4.0210 0.7626 -1.3711 H 0 0 0 0 0 0 -6.2084 0.9354 0.5634 H 0 0 0 0 0 0 -1.0400 -0.3680 -2.3510 H 0 0 0 0 0 0 -1.3788 -1.9996 -1.7856 H 0 0 0 0 0 0 -2.6851 -0.9028 -2.1092 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 10 1 0 0 0 2 3 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 15 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 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 9 35 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 M END > ZINC03807917 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_15_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 15_R_14_5_16_21 > 18_S_20_19_17_43 > 33.5326 > 0.000109703 > 1 $$$$ ZINC03815418 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.2352 1.0677 -1.7508 C 0 0 0 0 0 0 -2.2766 0.8237 -0.2139 C 0 0 2 0 0 0 -1.4956 1.9336 0.5163 C 0 0 0 0 0 0 0.0265 1.8360 0.2463 C 0 0 0 0 0 0 0.6082 0.4259 0.5489 C 0 0 2 0 0 0 2.1160 0.2811 0.2988 C 0 0 0 0 0 0 2.9908 1.3746 0.5055 C 0 0 0 0 0 0 4.3770 1.2426 0.3008 C 0 0 0 0 0 0 4.9123 0.0080 -0.1060 C 0 0 0 0 0 0 4.0590 -1.0909 -0.3013 C 0 0 0 0 0 0 2.6688 -0.9674 -0.0969 C 0 0 0 0 0 0 1.8022 -2.1972 -0.3293 C 0 0 0 0 0 0 0.3696 -2.0606 0.1986 C 0 0 0 0 0 0 -0.2095 -0.6872 -0.1607 C 0 0 1 0 0 0 -1.6931 -0.5310 0.2234 C 0 0 2 0 0 0 -2.7204 -1.5658 -0.2511 C 0 0 0 0 0 0 -4.0734 -0.8300 -0.1386 C 0 0 2 0 0 0 -3.7300 0.6229 0.2612 C 0 0 2 0 0 0 -4.6514 1.5249 -0.3076 O 0 0 0 0 0 0 -4.9000 -1.4043 0.8518 O 0 0 0 0 0 0 6.2530 -0.1338 -0.3087 O 0 0 0 0 0 0 -2.7814 0.3104 -2.3109 H 0 0 0 0 0 0 -2.6914 2.0269 -1.9979 H 0 0 0 0 0 0 -1.2258 1.0950 -2.1554 H 0 0 0 0 0 0 -1.8720 2.9138 0.2204 H 0 0 0 0 0 0 -1.6683 1.8600 1.5908 H 0 0 0 0 0 0 0.2462 2.1092 -0.7856 H 0 0 0 0 0 0 0.5085 2.5908 0.8653 H 0 0 0 0 0 0 0.4982 0.2732 1.6239 H 0 0 0 0 0 0 2.6204 2.3331 0.8309 H 0 0 0 0 0 0 5.0182 2.0959 0.4634 H 0 0 0 0 0 0 4.4792 -2.0368 -0.6109 H 0 0 0 0 0 0 2.2790 -3.0698 0.1190 H 0 0 0 0 0 0 1.7751 -2.3774 -1.4048 H 0 0 0 0 0 0 0.3679 -2.1798 1.2829 H 0 0 0 0 0 0 -0.2417 -2.8684 -0.2035 H 0 0 0 0 0 0 -0.1044 -0.5732 -1.2394 H 0 0 0 0 0 0 -1.7308 -0.5724 1.3150 H 0 0 0 0 0 0 -2.6781 -2.4790 0.3434 H 0 0 0 0 0 0 -2.5267 -1.8405 -1.2887 H 0 0 0 0 0 0 -4.5836 -0.8628 -1.1034 H 0 0 0 0 0 0 -3.7701 0.7280 1.3479 H 0 0 0 0 0 0 -5.5032 1.2814 0.0256 H 0 0 0 0 0 0 -5.1429 -2.2752 0.5751 H 0 0 0 0 0 0 6.7421 0.6589 -0.1554 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 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 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC03815418 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 14_R_15_5_13_37 > 15_S_2_14_16_38 > 17_R_20_18_16_41 > 18_R_19_17_2_42 > 33.6213 > 9.41881e-05 > 1 $$$$ ZINC03815419 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.8159 0.7008 1.7419 C 0 0 0 0 0 0 2.8011 0.6415 0.1867 C 0 0 2 0 0 0 1.9665 1.8068 -0.3777 C 0 0 0 0 0 0 0.4595 1.6367 -0.0625 C 0 0 0 0 0 0 -0.1027 0.2562 -0.5069 C 0 0 2 0 0 0 -1.5958 0.0411 -0.2191 C 0 0 0 0 0 0 -2.5026 1.1294 -0.2619 C 0 0 0 0 0 0 -3.8748 0.9279 -0.0218 C 0 0 0 0 0 0 -4.3559 -0.3583 0.2526 C 0 0 0 0 0 0 -3.4790 -1.4531 0.2866 C 0 0 0 0 0 0 -2.1014 -1.2629 0.0465 C 0 0 0 0 0 0 -1.1958 -2.4855 0.0999 C 0 0 0 0 0 0 0.2094 -2.2467 -0.4632 C 0 0 0 0 0 0 0.7694 -0.9092 0.0342 C 0 0 1 0 0 0 2.2320 -0.6680 -0.3843 C 0 0 2 0 0 0 3.3014 -1.7176 -0.0644 C 0 0 0 0 0 0 4.6300 -0.9383 -0.1563 C 0 0 0 0 0 0 4.2417 0.5422 -0.3549 C 0 0 2 0 0 0 5.1454 1.4227 0.2796 O 0 0 0 0 0 0 -5.6884 -0.4960 0.4763 O 0 0 0 0 0 0 -4.7684 1.9619 -0.0515 O 0 0 0 0 0 0 3.4106 -0.0976 2.1836 H 0 0 0 0 0 0 3.2521 1.6390 2.0857 H 0 0 0 0 0 0 1.8249 0.6421 2.1861 H 0 0 0 0 0 0 2.3326 2.7551 0.0179 H 0 0 0 0 0 0 2.0971 1.8638 -1.4590 H 0 0 0 0 0 0 0.2784 1.7803 1.0026 H 0 0 0 0 0 0 -0.0630 2.4466 -0.5684 H 0 0 0 0 0 0 -0.0326 0.2330 -1.5957 H 0 0 0 0 0 0 -2.1582 2.1251 -0.4857 H 0 0 0 0 0 0 -3.8690 -2.4380 0.4976 H 0 0 0 0 0 0 -1.1188 -2.7883 1.1451 H 0 0 0 0 0 0 -1.6689 -3.3144 -0.4281 H 0 0 0 0 0 0 0.8566 -3.0776 -0.1824 H 0 0 0 0 0 0 0.1694 -2.2386 -1.5532 H 0 0 0 0 0 0 0.7066 -0.9269 1.1220 H 0 0 0 0 0 0 2.2257 -0.5830 -1.4737 H 0 0 0 0 0 0 3.1620 -2.1147 0.9419 H 0 0 0 0 0 0 3.2694 -2.5582 -0.7582 H 0 0 0 0 0 0 5.1968 -1.0792 0.7653 H 0 0 0 0 0 0 5.2520 -1.2944 -0.9782 H 0 0 0 0 0 0 4.2434 0.7655 -1.4238 H 0 0 0 0 0 0 5.9990 1.3197 -0.1120 H 0 0 0 0 0 0 -6.0416 0.3824 0.3932 H 0 0 0 0 0 0 -4.3583 2.7939 -0.2303 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC03815419 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 16.3543 > 0.000113542 > 1 $$$$ ZINC03815421 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.1058 -0.4743 -1.6524 C 0 0 0 0 0 0 -3.0328 -0.4731 -0.5358 C 0 0 1 0 0 0 -2.1356 -1.7071 -0.8061 C 0 0 0 0 0 0 -0.7806 -1.6781 -0.0952 C 0 0 0 0 0 0 0.0201 -0.4008 -0.4241 C 0 0 1 0 0 0 -0.7995 0.8433 -0.0034 C 0 0 2 0 0 0 -2.2469 0.8663 -0.5899 C 0 0 2 0 0 0 -3.1508 1.8252 0.2038 C 0 0 0 0 0 0 -3.6813 0.9858 1.3665 C 0 0 0 0 0 0 -3.7843 -0.4511 0.8316 C 0 0 2 0 0 0 -3.2829 -1.3506 1.7977 O 0 0 0 0 0 0 -0.0625 2.1392 -0.4104 C 0 0 0 0 0 0 1.4304 2.0880 -0.1888 C 0 0 0 0 0 0 2.1307 0.9718 0.0733 C 0 0 0 0 0 0 1.4832 -0.4209 0.1608 C 0 0 2 0 0 0 2.3309 -1.4281 -0.6716 C 0 0 0 0 0 0 3.8412 -1.3773 -0.3879 C 0 0 0 0 0 0 4.3817 0.0387 -0.5985 C 0 0 1 0 0 0 3.6377 1.0369 0.2956 C 0 0 0 0 0 0 5.7582 0.0577 -0.2889 O 0 0 0 0 0 0 1.4843 -0.8536 1.6491 C 0 0 0 0 0 0 -3.6576 -0.3773 -2.6418 H 0 0 0 0 0 0 -4.6754 -1.4044 -1.6462 H 0 0 0 0 0 0 -4.8216 0.3399 -1.5423 H 0 0 0 0 0 0 -2.6703 -2.6188 -0.5364 H 0 0 0 0 0 0 -1.9363 -1.7869 -1.8752 H 0 0 0 0 0 0 -0.2265 -2.5695 -0.3840 H 0 0 0 0 0 0 -0.9405 -1.7592 0.9782 H 0 0 0 0 0 0 0.1050 -0.3468 -1.5107 H 0 0 0 0 0 0 -0.8693 0.8181 1.0841 H 0 0 0 0 0 0 -2.1761 1.1936 -1.6281 H 0 0 0 0 0 0 -2.6456 2.7261 0.5489 H 0 0 0 0 0 0 -3.9814 2.1553 -0.4202 H 0 0 0 0 0 0 -2.9699 1.0400 2.1920 H 0 0 0 0 0 0 -4.6356 1.3602 1.7381 H 0 0 0 0 0 0 -4.8355 -0.7084 0.6888 H 0 0 0 0 0 0 -3.8144 -1.2900 2.5759 H 0 0 0 0 0 0 -0.2178 2.3573 -1.4674 H 0 0 0 0 0 0 -0.4546 2.9893 0.1467 H 0 0 0 0 0 0 1.9423 3.0367 -0.2575 H 0 0 0 0 0 0 1.9858 -2.4485 -0.5090 H 0 0 0 0 0 0 2.1866 -1.2328 -1.7350 H 0 0 0 0 0 0 4.0451 -1.7119 0.6297 H 0 0 0 0 0 0 4.3615 -2.0746 -1.0456 H 0 0 0 0 0 0 4.2580 0.3216 -1.6455 H 0 0 0 0 0 0 4.0005 2.0482 0.1100 H 0 0 0 0 0 0 3.8463 0.8288 1.3451 H 0 0 0 0 0 0 6.1086 0.9106 -0.4975 H 0 0 0 0 0 0 1.1591 -1.8856 1.7769 H 0 0 0 0 0 0 2.4738 -0.7954 2.0993 H 0 0 0 0 0 0 0.8283 -0.2239 2.2496 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 10 1 0 0 0 2 3 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 15 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 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 9 35 1 0 0 0 10 11 1 0 0 0 10 36 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 2 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ZINC03815421 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_7_3_1 > 5_S_15_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 10_S_11_2_9_36 > 15_R_14_5_16_21 > 18_S_20_19_17_45 > 37.1512 > 8.12476e-05 > 1 $$$$ ZINC03815438 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.6641 -3.0801 0.3417 C 0 0 0 0 0 0 -0.0727 -1.7846 -0.0498 C 0 0 1 0 0 0 -1.5798 -1.9600 0.2134 C 0 0 0 0 0 0 -2.4012 -0.6879 0.0924 C 0 0 0 0 0 0 -3.8062 -0.7957 0.0145 C 0 0 0 0 0 0 -4.6069 0.3594 -0.0722 C 0 0 0 0 0 0 -4.0050 1.6292 -0.0770 C 0 0 0 0 0 0 -2.6048 1.7429 0.0017 C 0 0 0 0 0 0 -1.7929 0.5905 0.0829 C 0 0 0 0 0 0 -0.2797 0.7590 0.1530 C 0 0 1 0 0 0 0.4609 -0.5071 0.6564 C 0 0 2 0 0 0 2.0084 -0.3084 0.6351 C 0 0 2 0 0 0 2.5314 0.5763 1.7849 C 0 0 0 0 0 0 3.7869 1.2880 1.2627 C 0 0 0 0 0 0 4.0062 0.7753 -0.1666 C 0 0 2 0 0 0 2.6144 0.3001 -0.6549 C 0 0 2 0 0 0 1.7840 1.5221 -1.1234 C 0 0 0 0 0 0 0.2772 1.2361 -1.2027 C 0 0 0 0 0 0 2.7464 -0.7131 -1.8162 C 0 0 0 0 0 0 4.9222 -0.3027 -0.0978 O 0 0 0 0 0 0 -5.9643 0.2573 -0.1481 O 0 0 0 0 0 0 0.1611 -3.9561 -0.0688 H 0 0 0 0 0 0 1.6820 -3.1026 -0.0464 H 0 0 0 0 0 0 0.7104 -3.2019 1.4243 H 0 0 0 0 0 0 0.0393 -1.6561 -1.1243 H 0 0 0 0 0 0 -1.7319 -2.3406 1.2244 H 0 0 0 0 0 0 -1.9860 -2.7120 -0.4644 H 0 0 0 0 0 0 -4.2639 -1.7736 0.0266 H 0 0 0 0 0 0 -4.6176 2.5164 -0.1415 H 0 0 0 0 0 0 -2.1544 2.7244 -0.0043 H 0 0 0 0 0 0 -0.1046 1.5554 0.8768 H 0 0 0 0 0 0 0.1884 -0.6332 1.7057 H 0 0 0 0 0 0 2.4969 -1.2674 0.7989 H 0 0 0 0 0 0 1.7957 1.3181 2.0938 H 0 0 0 0 0 0 2.7561 -0.0299 2.6632 H 0 0 0 0 0 0 4.6495 1.1275 1.9107 H 0 0 0 0 0 0 3.6071 2.3637 1.2443 H 0 0 0 0 0 0 4.4273 1.5452 -0.8158 H 0 0 0 0 0 0 1.9264 2.3616 -0.4429 H 0 0 0 0 0 0 2.1450 1.8688 -2.0924 H 0 0 0 0 0 0 -0.2334 2.1485 -1.5115 H 0 0 0 0 0 0 0.0635 0.5037 -1.9803 H 0 0 0 0 0 0 1.7893 -0.9750 -2.2591 H 0 0 0 0 0 0 3.3662 -0.3059 -2.6150 H 0 0 0 0 0 0 3.2133 -1.6425 -1.4894 H 0 0 0 0 0 0 5.7608 0.0265 0.1862 H 0 0 0 0 0 0 -6.2740 -0.6344 -0.1418 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 11 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 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 21 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M END > ZINC03815438 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_3_1_25 > 10_R_9_11_18_31 > 11_R_12_10_2_32 > 12_S_16_11_13_33 > 15_R_20_16_14_38 > 16_R_15_12_17_19 > 32.0381 > 0.000132743 > 1 $$$$ ZINC03815437 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.6150 2.3722 0.0907 C 0 0 0 0 0 0 3.7432 1.1325 0.0229 C 0 0 0 0 0 0 2.3445 1.2642 -0.0942 C 0 0 0 0 0 0 1.5107 0.1264 -0.1546 C 0 0 0 0 0 0 2.0943 -1.1647 -0.1050 C 0 0 0 0 0 0 3.4936 -1.2942 0.0103 C 0 0 0 0 0 0 4.3156 -0.1554 0.0763 C 0 0 0 0 0 0 5.6651 -0.3129 0.1883 O 0 0 0 0 0 0 1.2519 -2.4261 -0.2022 C 0 0 0 0 0 0 -0.2380 -2.1865 0.0637 C 0 0 0 0 0 0 -0.7512 -0.9548 -0.7028 C 0 0 2 0 0 0 0.0001 0.3264 -0.2668 C 0 0 1 0 0 0 -0.5742 0.8913 1.0464 C 0 0 0 0 0 0 -2.0806 1.1671 0.9303 C 0 0 0 0 0 0 -2.9044 -0.0953 0.5651 C 0 0 2 0 0 0 -2.2971 -0.8014 -0.6742 C 0 0 1 0 0 0 -2.8514 -0.0330 -1.8912 C 0 0 0 0 0 0 -4.1180 0.6924 -1.4202 C 0 0 0 0 0 0 -4.3088 0.2737 0.0391 C 0 0 2 0 0 0 -4.9415 1.2828 0.7991 O 0 0 0 0 0 0 -3.0492 -1.0222 1.7901 C 0 0 0 0 0 0 5.3221 2.3847 -0.7390 H 0 0 0 0 0 0 4.0163 3.2817 0.0349 H 0 0 0 0 0 0 5.1710 2.3940 1.0282 H 0 0 0 0 0 0 1.9003 2.2479 -0.1343 H 0 0 0 0 0 0 3.9457 -2.2746 0.0446 H 0 0 0 0 0 0 6.1200 0.5121 0.2321 H 0 0 0 0 0 0 1.3834 -2.8338 -1.2052 H 0 0 0 0 0 0 1.6348 -3.1759 0.4914 H 0 0 0 0 0 0 -0.8036 -3.0793 -0.2037 H 0 0 0 0 0 0 -0.3743 -2.0441 1.1333 H 0 0 0 0 0 0 -0.4801 -1.1398 -1.7438 H 0 0 0 0 0 0 -0.1524 1.0785 -1.0420 H 0 0 0 0 0 0 -0.3723 0.2098 1.8721 H 0 0 0 0 0 0 -0.0687 1.8227 1.3021 H 0 0 0 0 0 0 -2.4503 1.5939 1.8635 H 0 0 0 0 0 0 -2.2289 1.9433 0.1795 H 0 0 0 0 0 0 -2.7346 -1.7994 -0.7344 H 0 0 0 0 0 0 -3.0605 -0.7115 -2.7190 H 0 0 0 0 0 0 -2.1333 0.7013 -2.2570 H 0 0 0 0 0 0 -4.9864 0.4428 -2.0306 H 0 0 0 0 0 0 -3.9650 1.7701 -1.4967 H 0 0 0 0 0 0 -4.9426 -0.6154 0.0573 H 0 0 0 0 0 0 -5.8158 1.4131 0.4657 H 0 0 0 0 0 0 -3.6404 -0.5367 2.5674 H 0 0 0 0 0 0 -3.5544 -1.9533 1.5337 H 0 0 0 0 0 0 -2.0934 -1.2792 2.2392 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 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M END > ZINC03815437 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_16_12_10_32 > 12_R_4_11_13_33 > 15_R_19_16_14_21 > 16_S_15_11_17_38 > 19_S_20_15_18_43 > 22.3491 > 9.67896e-05 > 1 $$$$ ZINC00585979 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.5976 1.6938 -0.7153 C 0 0 0 0 0 0 2.3792 0.9609 -0.0916 C 0 0 1 0 0 0 1.3991 2.0573 0.3902 C 0 0 0 0 0 0 -0.0319 1.5741 0.6453 C 0 0 0 0 0 0 -0.6042 0.8448 -0.5828 C 0 0 2 0 0 0 -2.0759 0.5086 -0.3635 C 0 0 0 0 0 0 -3.0290 1.5478 -0.4310 C 0 0 0 0 0 0 -4.3940 1.2831 -0.2154 C 0 0 0 0 0 0 -4.8190 -0.0259 0.0689 C 0 0 0 0 0 0 -3.8770 -1.0708 0.1341 C 0 0 0 0 0 0 -2.5066 -0.8118 -0.0807 C 0 0 0 0 0 0 -1.5286 -1.9738 -0.0341 C 0 0 0 0 0 0 -0.0561 -1.5499 0.0464 C 0 0 0 0 0 0 0.2573 -0.3894 -0.9291 C 0 0 2 0 0 0 1.7592 -0.0029 -1.1389 C 0 0 2 0 0 0 2.7211 -1.2056 -1.1313 C 0 0 0 0 0 0 3.2288 -1.3266 0.3188 C 0 0 2 0 0 0 2.8348 -0.0077 1.0256 C 0 0 1 0 0 0 3.9523 0.4422 1.7540 O 0 0 0 0 0 0 4.6424 -1.5097 0.3360 O 0 0 0 0 0 0 -6.1436 -0.2734 0.2762 O 0 0 0 0 0 0 3.3162 2.2597 -1.6034 H 0 0 0 0 0 0 4.0322 2.4028 -0.0091 H 0 0 0 0 0 0 4.3961 1.0108 -1.0034 H 0 0 0 0 0 0 1.7945 2.5302 1.2906 H 0 0 0 0 0 0 1.3473 2.8481 -0.3594 H 0 0 0 0 0 0 -0.6506 2.4401 0.8828 H 0 0 0 0 0 0 -0.0702 0.9387 1.5292 H 0 0 0 0 0 0 -0.5618 1.5284 -1.4328 H 0 0 0 0 0 0 -2.7148 2.5590 -0.6441 H 0 0 0 0 0 0 -5.1155 2.0854 -0.2665 H 0 0 0 0 0 0 -4.1997 -2.0796 0.3442 H 0 0 0 0 0 0 -1.6849 -2.5658 -0.9368 H 0 0 0 0 0 0 -1.7721 -2.6226 0.8083 H 0 0 0 0 0 0 0.5506 -2.4315 -0.1489 H 0 0 0 0 0 0 0.1603 -1.2522 1.0702 H 0 0 0 0 0 0 -0.0865 -0.7428 -1.9032 H 0 0 0 0 0 0 1.8046 0.4774 -2.1178 H 0 0 0 0 0 0 2.2725 -2.1236 -1.5098 H 0 0 0 0 0 0 3.5525 -0.9856 -1.8025 H 0 0 0 0 0 0 2.7583 -2.1684 0.8296 H 0 0 0 0 0 0 2.0215 -0.1902 1.7271 H 0 0 0 0 0 0 4.6539 -0.0937 1.3818 H 0 0 0 0 0 0 4.8439 -2.3509 -0.0482 H 0 0 0 0 0 0 -6.3323 -1.1775 0.4710 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 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 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC00585979 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 5_S_6_14_4_29 > 14_S_15_5_13_37 > 15_S_2_14_16_38 > 17_R_20_18_16_41 > 18_S_19_17_2_42 > 33.316 > 0.000137198 > 1 $$$$ ZINC03815435 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.4231 0.9282 1.9349 C 0 0 0 0 0 0 -2.3445 0.6217 0.4204 C 0 0 1 0 0 0 -1.5443 1.7533 -0.2833 C 0 0 0 0 0 0 -0.0280 1.7159 -0.0126 C 0 0 0 0 0 0 0.5772 0.3527 -0.4111 C 0 0 1 0 0 0 2.1032 0.2643 -0.2658 C 0 0 0 0 0 0 2.9195 1.3550 -0.6486 C 0 0 0 0 0 0 4.3210 1.2848 -0.5403 C 0 0 0 0 0 0 4.9297 0.1133 -0.0569 C 0 0 0 0 0 0 4.1343 -0.9862 0.3072 C 0 0 0 0 0 0 2.7292 -0.9246 0.1984 C 0 0 0 0 0 0 1.9267 -2.1548 0.5955 C 0 0 0 0 0 0 0.4794 -2.1312 0.0936 C 0 0 0 0 0 0 -0.1582 -0.7642 0.3636 C 0 0 2 0 0 0 -1.6897 -0.7490 0.1410 C 0 0 2 0 0 0 -2.1712 -1.1572 -1.2607 C 0 0 0 0 0 0 -3.4758 -0.3873 -1.5056 C 0 0 0 0 0 0 -3.7401 0.4800 -0.2557 C 0 0 1 0 0 0 -4.8461 -0.1462 0.6272 C 0 0 0 0 0 0 -6.0766 -0.1659 -0.0707 O 0 0 0 0 0 0 6.2861 0.0318 0.0547 O 0 0 0 0 0 0 -2.8907 0.1188 2.4952 H 0 0 0 0 0 0 -1.4372 1.0715 2.3751 H 0 0 0 0 0 0 -2.9936 1.8383 2.1233 H 0 0 0 0 0 0 -1.6868 1.6959 -1.3630 H 0 0 0 0 0 0 -1.9432 2.7262 0.0067 H 0 0 0 0 0 0 0.1869 1.9298 1.0341 H 0 0 0 0 0 0 0.4212 2.5256 -0.5844 H 0 0 0 0 0 0 0.4000 0.2123 -1.4771 H 0 0 0 0 0 0 2.4871 2.2612 -1.0414 H 0 0 0 0 0 0 4.9168 2.1352 -0.8360 H 0 0 0 0 0 0 4.6109 -1.8855 0.6694 H 0 0 0 0 0 0 2.4280 -3.0521 0.2304 H 0 0 0 0 0 0 1.9345 -2.2158 1.6845 H 0 0 0 0 0 0 -0.0886 -2.9303 0.5705 H 0 0 0 0 0 0 0.4634 -2.3332 -0.9781 H 0 0 0 0 0 0 -0.0021 -0.5663 1.4253 H 0 0 0 0 0 0 -2.1250 -1.4691 0.8360 H 0 0 0 0 0 0 -1.4487 -0.8954 -2.0326 H 0 0 0 0 0 0 -2.3236 -2.2353 -1.3239 H 0 0 0 0 0 0 -4.3009 -1.0649 -1.7281 H 0 0 0 0 0 0 -3.3643 0.2527 -2.3814 H 0 0 0 0 0 0 -4.1002 1.4640 -0.5617 H 0 0 0 0 0 0 -5.0000 0.4377 1.5348 H 0 0 0 0 0 0 -4.5792 -1.1596 0.9300 H 0 0 0 0 0 0 -6.7381 -0.5547 0.4821 H 0 0 0 0 0 0 6.7332 0.8178 -0.2159 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 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 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M END > ZINC03815435 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 5_R_6_14_4_29 > 14_S_15_5_13_37 > 15_S_2_14_16_38 > 18_R_19_2_17_43 > 39.6654 > 0.000114177 > 1 $$$$ ZINC03815432 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.7312 -0.8620 1.6586 C 0 0 0 0 0 0 -2.7484 -0.6416 0.1182 C 0 0 2 0 0 0 -2.0800 -1.8324 -0.5941 C 0 0 0 0 0 0 -0.5570 -1.8822 -0.3177 C 0 0 0 0 0 0 0.1662 -0.5414 -0.6330 C 0 0 2 0 0 0 1.6764 -0.5430 -0.3561 C 0 0 0 0 0 0 2.4338 -1.7309 -0.4991 C 0 0 0 0 0 0 3.8191 -1.7415 -0.2535 C 0 0 0 0 0 0 4.4704 -0.5591 0.1364 C 0 0 0 0 0 0 3.7367 0.6307 0.2678 C 0 0 0 0 0 0 2.3478 0.6562 0.0114 C 0 0 0 0 0 0 1.6084 1.9812 0.1722 C 0 0 2 0 0 0 0.1649 1.9586 -0.3463 C 0 0 0 0 0 0 -0.5431 0.6588 0.0494 C 0 0 1 0 0 0 -2.0341 0.6410 -0.3376 C 0 0 2 0 0 0 -2.9558 1.7742 0.1250 C 0 0 0 0 0 0 -4.3733 1.1768 0.0042 C 0 0 0 0 0 0 -4.1782 -0.3112 -0.3561 C 0 0 2 0 0 0 -5.1691 -1.1357 0.2210 O 0 0 0 0 0 0 2.2682 3.0461 -0.4763 O 0 0 0 0 0 0 5.8100 -0.5534 0.3874 O 0 0 0 0 0 0 -1.7297 -0.9699 2.0685 H 0 0 0 0 0 0 -3.2118 -0.0489 2.2008 H 0 0 0 0 0 0 -3.2713 -1.7720 1.9215 H 0 0 0 0 0 0 -2.5526 -2.7660 -0.2862 H 0 0 0 0 0 0 -2.2414 -1.7565 -1.6701 H 0 0 0 0 0 0 -0.3722 -2.1634 0.7189 H 0 0 0 0 0 0 -0.1501 -2.6889 -0.9251 H 0 0 0 0 0 0 0.0865 -0.3963 -1.7119 H 0 0 0 0 0 0 1.9722 -2.6564 -0.8030 H 0 0 0 0 0 0 4.3688 -2.6640 -0.3670 H 0 0 0 0 0 0 4.2535 1.5277 0.5732 H 0 0 0 0 0 0 1.5901 2.1979 1.2417 H 0 0 0 0 0 0 0.1622 2.0418 -1.4343 H 0 0 0 0 0 0 -0.3677 2.8320 0.0301 H 0 0 0 0 0 0 -0.4514 0.5635 1.1310 H 0 0 0 0 0 0 -2.0641 0.6702 -1.4297 H 0 0 0 0 0 0 -2.8354 2.6720 -0.4823 H 0 0 0 0 0 0 -2.7439 2.0452 1.1599 H 0 0 0 0 0 0 -4.9650 1.6899 -0.7545 H 0 0 0 0 0 0 -4.8957 1.2893 0.9555 H 0 0 0 0 0 0 -4.2345 -0.4201 -1.4412 H 0 0 0 0 0 0 -6.0117 -0.8924 -0.1305 H 0 0 0 0 0 0 3.1795 3.0201 -0.2290 H 0 0 0 0 0 0 6.2206 -1.3949 0.2639 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC03815432 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 12_S_20_11_13_33 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 23.0219 > 0.000127326 > 1 $$$$ ZINC03814415 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.3957 0.0154 -2.0758 C 0 0 0 0 0 0 -2.3080 0.2872 -0.5409 C 0 0 2 0 0 0 -1.5776 1.6344 -0.3138 C 0 0 0 0 0 0 -0.0970 1.5681 -0.7559 C 0 0 0 0 0 0 0.6851 0.3937 -0.1048 C 0 0 1 0 0 0 -0.0627 -0.9585 -0.2805 C 0 0 2 0 0 0 -1.5162 -0.8010 0.2113 C 0 0 2 0 0 0 -2.4459 -2.0198 0.1986 C 0 0 0 0 0 0 -3.8729 -1.4284 0.1843 C 0 0 0 0 0 0 -3.7253 0.1141 0.1061 C 0 0 1 0 0 0 -3.8779 0.7156 1.4511 C 0 0 0 0 0 0 -4.0316 1.2192 2.5529 C 0 0 0 0 0 0 -4.7374 0.6399 -0.7245 O 0 0 0 0 0 0 0.6834 -2.0688 0.4759 C 0 0 0 0 0 0 2.1098 -2.2223 -0.0585 C 0 0 0 0 0 0 2.8808 -0.9140 -0.0003 C 0 0 0 0 0 0 4.1277 -0.8709 0.5148 C 0 0 0 0 0 0 4.9368 0.3517 0.4718 C 0 0 0 0 0 0 5.9885 0.4789 1.0931 O 0 0 0 0 0 0 4.4476 1.4834 -0.4239 C 0 0 0 0 0 0 2.9236 1.6235 -0.3242 C 0 0 0 0 0 0 2.1573 0.3036 -0.5995 C 0 0 2 0 0 0 -1.4279 -0.0462 -2.5663 H 0 0 0 0 0 0 -2.9195 -0.9109 -2.3069 H 0 0 0 0 0 0 -2.9419 0.8136 -2.5788 H 0 0 0 0 0 0 -1.5914 1.9139 0.7393 H 0 0 0 0 0 0 -2.0955 2.4345 -0.8439 H 0 0 0 0 0 0 0.3669 2.5184 -0.4934 H 0 0 0 0 0 0 -0.0284 1.5028 -1.8413 H 0 0 0 0 0 0 0.7193 0.5989 0.9669 H 0 0 0 0 0 0 -0.0672 -1.2337 -1.3347 H 0 0 0 0 0 0 -1.4384 -0.5001 1.2581 H 0 0 0 0 0 0 -2.2797 -2.6619 1.0638 H 0 0 0 0 0 0 -2.2798 -2.6217 -0.6955 H 0 0 0 0 0 0 -4.4531 -1.7551 1.0490 H 0 0 0 0 0 0 -4.4014 -1.8093 -0.6910 H 0 0 0 0 0 0 -4.1622 1.6531 3.5185 H 0 0 0 0 0 0 -5.1627 1.3381 -0.2509 H 0 0 0 0 0 0 0.7084 -1.8472 1.5439 H 0 0 0 0 0 0 0.1587 -3.0186 0.3689 H 0 0 0 0 0 0 2.6335 -3.0011 0.4976 H 0 0 0 0 0 0 2.0778 -2.5524 -1.0977 H 0 0 0 0 0 0 4.5920 -1.7537 0.9273 H 0 0 0 0 0 0 4.7447 1.2659 -1.4496 H 0 0 0 0 0 0 4.9389 2.4124 -0.1338 H 0 0 0 0 0 0 2.5968 2.3991 -1.0167 H 0 0 0 0 0 0 2.6794 1.9866 0.6756 H 0 0 0 0 0 0 2.1446 0.1369 -1.6780 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 1 0 0 0 2 10 1 0 0 0 2 3 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 22 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 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 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 12 37 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 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 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 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC03814415 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_22_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 22_R_16_5_21_48 > 28.5162 > 0.000126404 > 1 $$$$ ZINC03814419 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.0422 -0.1227 2.1340 C 0 0 0 0 0 0 -2.2285 -0.3153 0.5954 C 0 0 2 0 0 0 -1.5577 -1.6525 0.1839 C 0 0 0 0 0 0 -0.0161 -1.6002 0.3311 C 0 0 0 0 0 0 0.6086 -0.4010 -0.4333 C 0 0 1 0 0 0 -0.0600 0.9327 -0.0041 C 0 0 2 0 0 0 -1.5790 0.8144 -0.2331 C 0 0 2 0 0 0 -2.4770 2.0297 0.0185 C 0 0 0 0 0 0 -3.8839 1.4344 0.2509 C 0 0 0 0 0 0 -3.7371 -0.1109 0.2213 C 0 0 1 0 0 0 -4.1304 -0.6423 -1.1042 C 0 0 0 0 0 0 -4.4814 -1.0887 -2.1852 C 0 0 0 0 0 0 -4.5904 -0.6805 1.1898 O 0 0 0 0 0 0 0.5921 2.0961 -0.7571 C 0 0 0 0 0 0 2.0737 2.2110 -0.3675 C 0 0 0 0 0 0 2.7943 0.8688 -0.3084 C 0 0 0 0 0 0 2.1387 -0.3189 -0.3603 C 0 0 0 0 0 0 2.8852 -1.6536 -0.3633 C 0 0 0 0 0 0 4.3989 -1.5435 -0.6205 C 0 0 0 0 0 0 4.9900 -0.3329 0.0841 C 0 0 0 0 0 0 5.9763 -0.4198 0.8105 O 0 0 0 0 0 0 4.3121 1.0020 -0.2051 C 0 0 0 0 0 0 -2.5092 -0.9393 2.6849 H 0 0 0 0 0 0 -1.0034 -0.1019 2.4523 H 0 0 0 0 0 0 -2.4978 0.7962 2.4997 H 0 0 0 0 0 0 -1.7771 -1.8942 -0.8555 H 0 0 0 0 0 0 -1.9666 -2.4729 0.7747 H 0 0 0 0 0 0 0.3813 -2.5421 -0.0459 H 0 0 0 0 0 0 0.2690 -1.5615 1.3821 H 0 0 0 0 0 0 0.3927 -0.5613 -1.4909 H 0 0 0 0 0 0 0.1282 1.1065 1.0549 H 0 0 0 0 0 0 -1.6978 0.5756 -1.2919 H 0 0 0 0 0 0 -2.4608 2.7239 -0.8220 H 0 0 0 0 0 0 -2.1479 2.5756 0.9034 H 0 0 0 0 0 0 -4.6036 1.8048 -0.4813 H 0 0 0 0 0 0 -4.2492 1.7679 1.2235 H 0 0 0 0 0 0 -4.7866 -1.4723 -3.1326 H 0 0 0 0 0 0 -5.0905 -1.3612 0.7665 H 0 0 0 0 0 0 0.4989 1.9392 -1.8326 H 0 0 0 0 0 0 0.0863 3.0363 -0.5357 H 0 0 0 0 0 0 2.1616 2.6802 0.6133 H 0 0 0 0 0 0 2.5829 2.8673 -1.0744 H 0 0 0 0 0 0 2.7193 -2.1439 0.5967 H 0 0 0 0 0 0 2.4526 -2.2981 -1.1287 H 0 0 0 0 0 0 4.5875 -1.4281 -1.6876 H 0 0 0 0 0 0 4.9146 -2.4486 -0.2993 H 0 0 0 0 0 0 4.7105 1.4170 -1.1304 H 0 0 0 0 0 0 4.5583 1.6941 0.6001 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 1 0 0 0 2 10 1 0 0 0 2 3 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 17 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 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 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 12 37 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 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC03814419 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_17_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 28.7881 > 9.50194e-05 > 1 $$$$ ZINC03812897 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.0531 -0.1290 2.1133 C 0 0 0 0 0 0 -2.2313 -0.3174 0.5735 C 0 0 2 0 0 0 -1.5749 -1.6601 0.1625 C 0 0 0 0 0 0 -0.0356 -1.6329 0.3327 C 0 0 0 0 0 0 0.6293 -0.4318 -0.3961 C 0 0 2 0 0 0 2.1591 -0.3697 -0.2789 C 0 0 0 0 0 0 2.9274 -1.5568 -0.2093 C 0 0 0 0 0 0 4.3315 -1.5077 -0.1259 C 0 0 0 0 0 0 4.9916 -0.2666 -0.1206 C 0 0 0 0 0 0 4.2445 0.9202 -0.2039 C 0 0 0 0 0 0 2.8370 0.8796 -0.2891 C 0 0 0 0 0 0 2.0896 2.2030 -0.3736 C 0 0 0 0 0 0 0.6154 2.0622 -0.7688 C 0 0 0 0 0 0 -0.0421 0.9104 0.0008 C 0 0 1 0 0 0 -1.5598 0.8034 -0.2474 C 0 0 2 0 0 0 -2.4488 2.0290 -0.0083 C 0 0 0 0 0 0 -3.8635 1.4508 0.2180 C 0 0 0 0 0 0 -3.7343 -0.0954 0.1873 C 0 0 1 0 0 0 -4.1234 -0.6191 -1.1425 C 0 0 0 0 0 0 -4.4706 -1.0585 -2.2276 C 0 0 0 0 0 0 -4.6016 -0.6567 1.1480 O 0 0 0 0 0 0 6.3512 -0.2044 -0.0396 O 0 0 0 0 0 0 -1.0158 -0.1206 2.4379 H 0 0 0 0 0 0 -2.4998 0.7951 2.4768 H 0 0 0 0 0 0 -2.5334 -0.9406 2.6601 H 0 0 0 0 0 0 -1.7820 -1.8905 -0.8821 H 0 0 0 0 0 0 -2.0046 -2.4787 0.7408 H 0 0 0 0 0 0 0.3423 -2.5752 -0.0598 H 0 0 0 0 0 0 0.2351 -1.6205 1.3881 H 0 0 0 0 0 0 0.4477 -0.5809 -1.4617 H 0 0 0 0 0 0 2.4593 -2.5275 -0.2250 H 0 0 0 0 0 0 4.8896 -2.4302 -0.0703 H 0 0 0 0 0 0 4.7599 1.8697 -0.2021 H 0 0 0 0 0 0 2.1567 2.6781 0.6060 H 0 0 0 0 0 0 2.5978 2.8659 -1.0749 H 0 0 0 0 0 0 0.5415 1.8693 -1.8398 H 0 0 0 0 0 0 0.1014 3.0061 -0.5872 H 0 0 0 0 0 0 0.1375 1.1008 1.0582 H 0 0 0 0 0 0 -1.6672 0.5629 -1.3071 H 0 0 0 0 0 0 -2.4205 2.7183 -0.8525 H 0 0 0 0 0 0 -2.1207 2.5768 0.8758 H 0 0 0 0 0 0 -4.5763 1.8308 -0.5160 H 0 0 0 0 0 0 -4.2281 1.7871 1.1899 H 0 0 0 0 0 0 -4.7715 -1.4361 -3.1788 H 0 0 0 0 0 0 -5.1282 -1.3095 0.7130 H 0 0 0 0 0 0 6.7632 -1.0515 0.0217 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 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 8 32 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 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 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 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC03812897 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_30 > 14_R_15_5_13_38 > 15_S_2_14_16_39 > 18_R_21_2_19_17 > 27.3503 > 0.000111556 > 1 $$$$ ZINC03815449 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.8048 0.4292 1.9672 C 0 0 0 0 0 0 -2.6216 0.4356 0.4343 C 0 0 2 0 0 0 -1.9230 -0.8695 -0.0346 C 0 0 0 0 0 0 -0.4002 -0.9002 0.2354 C 0 0 2 0 0 0 0.2642 0.2969 -0.5091 C 0 0 2 0 0 0 1.7939 0.3101 -0.4529 C 0 0 0 0 0 0 2.5311 -0.5003 -1.3464 C 0 0 0 0 0 0 3.9377 -0.5203 -1.3099 C 0 0 0 0 0 0 4.6252 0.2907 -0.3890 C 0 0 0 0 0 0 3.9038 1.1302 0.4777 C 0 0 0 0 0 0 2.4937 1.1572 0.4453 C 0 0 0 0 0 0 1.7757 2.1603 1.3371 C 0 0 0 0 0 0 0.2474 2.0263 1.3556 C 0 0 0 0 0 0 -0.3232 1.6422 -0.0235 C 0 0 2 0 0 0 -1.8721 1.6861 -0.0924 C 0 0 1 0 0 0 -2.4080 1.9236 -1.5202 C 0 0 0 0 0 0 -3.7292 1.1556 -1.6353 C 0 0 0 0 0 0 -4.0039 0.6129 -0.2329 C 0 0 1 0 0 0 -4.7628 -0.5776 -0.2708 O 0 0 0 0 0 0 5.9876 0.2832 -0.3409 O 0 0 0 0 0 0 0.2044 -2.2783 -0.1149 C 0 0 0 0 0 0 -0.5170 -3.5852 0.8631 Cl 0 0 0 0 0 0 -1.8784 0.2478 2.5052 H 0 0 0 0 0 0 -3.2180 1.3707 2.3288 H 0 0 0 0 0 0 -3.4956 -0.3611 2.2640 H 0 0 0 0 0 0 -2.0860 -1.0181 -1.1020 H 0 0 0 0 0 0 -2.4167 -1.7143 0.4459 H 0 0 0 0 0 0 -0.2299 -0.7801 1.3036 H 0 0 0 0 0 0 0.0141 0.1960 -1.5659 H 0 0 0 0 0 0 2.0167 -1.1231 -2.0631 H 0 0 0 0 0 0 4.4765 -1.1587 -1.9941 H 0 0 0 0 0 0 4.4418 1.7716 1.1607 H 0 0 0 0 0 0 2.1675 2.0928 2.3528 H 0 0 0 0 0 0 2.0383 3.1541 0.9722 H 0 0 0 0 0 0 -0.0097 1.2701 2.0919 H 0 0 0 0 0 0 -0.1939 2.9549 1.7183 H 0 0 0 0 0 0 0.0362 2.4138 -0.7070 H 0 0 0 0 0 0 -2.2090 2.5444 0.4916 H 0 0 0 0 0 0 -1.7135 1.5621 -2.2787 H 0 0 0 0 0 0 -2.5497 2.9890 -1.7055 H 0 0 0 0 0 0 -3.6095 0.3375 -2.3473 H 0 0 0 0 0 0 -4.5430 1.7849 -1.9971 H 0 0 0 0 0 0 -4.5741 1.3645 0.3172 H 0 0 0 0 0 0 -5.6217 -0.3834 -0.6131 H 0 0 0 0 0 0 6.3850 -0.3141 -0.9545 H 0 0 0 0 0 0 0.0592 -2.5272 -1.1659 H 0 0 0 0 0 0 1.2724 -2.3090 0.0978 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 21 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 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 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M END > ZINC03815449 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 4_R_21_5_3_28 > 5_R_6_4_14_29 > 14_S_15_5_13_37 > 15_R_2_14_16_38 > 18_R_19_2_17_43 > 31.9556 > 9.15738e-05 > 1 $$$$ ZINC01686128 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.1842 -1.0305 -1.2646 C 0 0 0 0 0 0 2.1634 -0.0873 -0.5729 C 0 0 1 0 0 0 1.1921 0.5027 -1.6424 C 0 0 0 0 0 0 0.2220 -0.5319 -2.2377 C 0 0 0 0 0 0 -0.6356 -1.2435 -1.1650 C 0 0 2 0 0 0 -1.8574 -0.4839 -0.6247 C 0 0 0 0 0 0 -2.5428 0.4576 -1.4305 C 0 0 0 0 0 0 -3.6841 1.1283 -0.9534 C 0 0 0 0 0 0 -4.1676 0.8595 0.3384 C 0 0 0 0 0 0 -3.5077 -0.0809 1.1461 C 0 0 0 0 0 0 -2.3622 -0.7570 0.6764 C 0 0 0 0 0 0 -1.6833 -1.7337 1.6270 C 0 0 0 0 0 0 -0.5502 -2.5627 1.0069 C 0 0 0 0 0 0 0.2740 -1.8181 -0.0559 C 0 0 2 0 0 0 1.3297 -0.8174 0.5095 C 0 0 2 0 0 0 0.8323 0.3122 1.4398 C 0 0 0 0 0 0 1.7503 1.5235 1.2119 C 0 0 0 0 0 0 2.8581 1.0486 0.2562 C 0 0 1 0 0 0 4.0348 0.6176 1.0474 C 0 0 0 0 0 0 5.0169 0.2914 1.6956 C 0 0 0 0 0 0 3.2523 2.1127 -0.5817 O 0 0 0 0 0 0 -5.2717 1.5026 0.8139 O 0 0 0 0 0 0 2.7047 -1.8132 -1.8478 H 0 0 0 0 0 0 3.8275 -0.4691 -1.9426 H 0 0 0 0 0 0 3.8273 -1.5448 -0.5512 H 0 0 0 0 0 0 0.5966 1.3113 -1.2198 H 0 0 0 0 0 0 1.7671 0.9613 -2.4475 H 0 0 0 0 0 0 -0.3801 -0.0829 -3.0235 H 0 0 0 0 0 0 0.8010 -1.2878 -2.7652 H 0 0 0 0 0 0 -1.0890 -2.0986 -1.6687 H 0 0 0 0 0 0 -2.2180 0.6838 -2.4321 H 0 0 0 0 0 0 -4.1809 1.8435 -1.5915 H 0 0 0 0 0 0 -3.8837 -0.2790 2.1393 H 0 0 0 0 0 0 -1.2963 -1.1591 2.4682 H 0 0 0 0 0 0 -2.4347 -2.4033 2.0473 H 0 0 0 0 0 0 0.0902 -2.9769 1.7860 H 0 0 0 0 0 0 -1.0083 -3.4215 0.5145 H 0 0 0 0 0 0 0.8714 -2.5894 -0.5437 H 0 0 0 0 0 0 2.0228 -1.4110 1.1081 H 0 0 0 0 0 0 -0.1830 0.6201 1.2039 H 0 0 0 0 0 0 0.8431 -0.0062 2.4822 H 0 0 0 0 0 0 2.1285 1.9346 2.1495 H 0 0 0 0 0 0 1.1682 2.3227 0.7504 H 0 0 0 0 0 0 5.8703 0.0036 2.2671 H 0 0 0 0 0 0 4.1789 2.2471 -0.4559 H 0 0 0 0 0 0 -5.6339 2.1250 0.2035 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 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 8 32 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 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 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 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC01686128 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 5_S_6_14_4_30 > 14_S_15_5_13_38 > 15_S_2_14_16_39 > 18_R_21_2_19_17 > 29.9711 > 9.97705e-05 > 1 $$$$ ZINC02106113 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.4574 0.8029 -1.7239 C 0 0 0 0 0 0 -2.2859 -0.1277 -0.4947 C 0 0 1 0 0 0 -1.4671 -1.3807 -0.9252 C 0 0 0 0 0 0 0.0337 -1.1129 -1.1215 C 0 0 0 0 0 0 0.6798 -0.5551 0.1619 C 0 0 2 0 0 0 -0.0446 0.7265 0.6381 C 0 0 2 0 0 0 -1.5877 0.5696 0.7079 C 0 0 2 0 0 0 -2.0607 -0.2009 1.9594 C 0 0 0 0 0 0 -3.2907 -1.0207 1.5427 C 0 0 0 0 0 0 -3.6653 -0.5359 0.1318 C 0 0 1 0 0 0 -4.6508 0.5665 0.2330 C 0 0 0 0 0 0 -5.4851 1.4548 0.3108 C 0 0 0 0 0 0 -4.2535 -1.5952 -0.5903 O 0 0 0 0 0 0 0.4191 1.9462 -0.1753 C 0 0 0 0 0 0 1.9274 2.1769 -0.0118 C 0 0 0 0 0 0 2.7473 0.8949 -0.0645 C 0 0 0 0 0 0 2.1851 -0.3388 -0.0100 C 0 0 0 0 0 0 3.0262 -1.6160 -0.0126 C 0 0 0 0 0 0 4.4967 -1.4166 -0.4236 C 0 0 0 0 0 0 5.0567 -0.1184 0.1363 C 0 0 0 0 0 0 6.1115 -0.0809 0.7643 O 0 0 0 0 0 0 4.2506 1.1392 -0.1695 C 0 0 0 0 0 0 -1.5281 0.9639 -2.2633 H 0 0 0 0 0 0 -3.1559 0.3667 -2.4384 H 0 0 0 0 0 0 -2.8374 1.7868 -1.4498 H 0 0 0 0 0 0 -1.5650 -2.1749 -0.1863 H 0 0 0 0 0 0 -1.8853 -1.7963 -1.8428 H 0 0 0 0 0 0 0.5069 -2.0506 -1.4094 H 0 0 0 0 0 0 0.1989 -0.4343 -1.9572 H 0 0 0 0 0 0 0.5627 -1.3044 0.9459 H 0 0 0 0 0 0 0.2865 0.9214 1.6601 H 0 0 0 0 0 0 -2.0123 1.5704 0.8034 H 0 0 0 0 0 0 -1.2899 -0.8712 2.3400 H 0 0 0 0 0 0 -2.3041 0.4932 2.7644 H 0 0 0 0 0 0 -3.0207 -2.0773 1.5226 H 0 0 0 0 0 0 -4.1065 -0.9359 2.2628 H 0 0 0 0 0 0 -6.2104 2.2334 0.3847 H 0 0 0 0 0 0 -5.0751 -1.2830 -0.9370 H 0 0 0 0 0 0 0.2014 1.8066 -1.2315 H 0 0 0 0 0 0 -0.1201 2.8431 0.1315 H 0 0 0 0 0 0 2.2750 2.8641 -0.7842 H 0 0 0 0 0 0 2.1239 2.6584 0.9469 H 0 0 0 0 0 0 2.9852 -2.0451 0.9893 H 0 0 0 0 0 0 2.5815 -2.3529 -0.6791 H 0 0 0 0 0 0 5.1089 -2.2569 -0.0958 H 0 0 0 0 0 0 4.5749 -1.3673 -1.5095 H 0 0 0 0 0 0 4.5404 1.9110 0.5435 H 0 0 0 0 0 0 4.4989 1.5007 -1.1668 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 1 0 0 0 2 10 1 0 0 0 2 3 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 17 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 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 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 12 37 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 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC02106113 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_7_3_1 > 5_R_17_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 26.3638 > 0.000128184 > 1 $$$$ ZINC03815440 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.8316 -2.3981 1.6138 C 0 0 0 0 0 0 -1.3936 -1.4473 0.4727 C 0 0 2 0 0 0 0.1329 -1.2494 0.6035 C 0 0 0 0 0 0 0.7409 -0.4042 -0.5257 C 0 0 2 0 0 0 2.2575 -0.3092 -0.3700 C 0 0 0 0 0 0 3.0416 -1.4513 -0.6424 C 0 0 0 0 0 0 4.4405 -1.4124 -0.4961 C 0 0 0 0 0 0 5.0700 -0.2278 -0.0776 C 0 0 0 0 0 0 4.2989 0.9194 0.1914 C 0 0 0 0 0 0 2.8955 0.8875 0.0477 C 0 0 0 0 0 0 2.1062 2.1594 0.3178 C 0 0 0 0 0 0 0.6005 1.9253 0.4854 C 0 0 0 0 0 0 0.0599 0.9749 -0.5977 C 0 0 2 0 0 0 -1.4849 0.8743 -0.6363 C 0 0 2 0 0 0 -2.1867 -0.0843 0.3818 C 0 0 1 0 0 0 -3.6035 -0.2172 -0.3079 C 0 0 2 0 0 0 -3.2722 -0.3617 -1.8009 C 0 0 0 0 0 0 -2.0165 0.4834 -2.0319 C 0 0 0 0 0 0 -4.4931 0.9536 -0.1136 C 0 0 0 0 0 0 -5.2505 1.8980 0.0469 C 0 0 0 0 0 0 -4.3159 -1.3608 0.0948 O 0 0 0 0 0 0 -2.2827 0.5541 1.7941 C 0 0 0 0 0 0 6.4260 -0.1987 0.0611 O 0 0 0 0 0 0 -2.8873 -2.6546 1.5795 H 0 0 0 0 0 0 -1.2889 -3.3418 1.5567 H 0 0 0 0 0 0 -1.6295 -1.9751 2.5974 H 0 0 0 0 0 0 -1.5514 -1.9917 -0.4577 H 0 0 0 0 0 0 0.6131 -2.2285 0.6035 H 0 0 0 0 0 0 0.3788 -0.8088 1.5691 H 0 0 0 0 0 0 0.5557 -0.9237 -1.4666 H 0 0 0 0 0 0 2.5697 -2.3687 -0.9620 H 0 0 0 0 0 0 5.0307 -2.2927 -0.7043 H 0 0 0 0 0 0 4.7787 1.8344 0.5051 H 0 0 0 0 0 0 2.5026 2.6562 1.2041 H 0 0 0 0 0 0 2.2767 2.8354 -0.5209 H 0 0 0 0 0 0 0.0785 2.8821 0.4634 H 0 0 0 0 0 0 0.4262 1.5048 1.4732 H 0 0 0 0 0 0 0.3628 1.4270 -1.5439 H 0 0 0 0 0 0 -1.8658 1.8814 -0.4595 H 0 0 0 0 0 0 -4.0932 -0.0731 -2.4597 H 0 0 0 0 0 0 -3.0471 -1.4020 -2.0404 H 0 0 0 0 0 0 -1.2904 -0.0932 -2.6049 H 0 0 0 0 0 0 -2.2451 1.3759 -2.6154 H 0 0 0 0 0 0 -5.9096 2.7257 0.1816 H 0 0 0 0 0 0 -5.0985 -1.0691 0.5363 H 0 0 0 0 0 0 -3.0244 0.0357 2.4020 H 0 0 0 0 0 0 -1.3421 0.5032 2.3371 H 0 0 0 0 0 0 -2.5702 1.6046 1.7594 H 0 0 0 0 0 0 6.7557 0.6367 0.3514 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 15 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 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 14 18 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 3 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC03815440 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_15_3_1_27 > 4_S_5_13_3_30 > 13_S_14_4_12_38 > 14_R_15_13_18_39 > 15_S_16_14_2_22 > 16_S_21_15_19_17 > 33.3298 > 0.000110931 > 1 $$$$ ZINC03815424 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.4083 -0.1945 2.1108 C 0 0 0 0 0 0 -2.5696 -0.3619 0.5668 C 0 0 2 0 0 0 -1.8739 -1.6795 0.1391 C 0 0 0 0 0 0 -0.3371 -1.6134 0.3218 C 0 0 0 0 0 0 0.2999 -0.3828 -0.3822 C 0 0 2 0 0 0 1.8264 -0.2813 -0.2526 C 0 0 0 0 0 0 2.6268 -1.4459 -0.1978 C 0 0 0 0 0 0 4.0286 -1.3608 -0.1032 C 0 0 0 0 0 0 4.6690 -0.1006 -0.0700 C 0 0 0 0 0 0 3.8758 1.0588 -0.1397 C 0 0 0 0 0 0 2.4707 0.9839 -0.2363 C 0 0 0 0 0 0 1.6892 2.2884 -0.3038 C 0 0 0 0 0 0 0.2221 2.1158 -0.7128 C 0 0 0 0 0 0 -0.4103 0.9339 0.0318 C 0 0 1 0 0 0 -1.9226 0.7903 -0.2302 C 0 0 2 0 0 0 -2.8463 1.9872 0.0220 C 0 0 0 0 0 0 -4.2465 1.3673 0.2271 C 0 0 0 0 0 0 -4.0751 -0.1741 0.1721 C 0 0 1 0 0 0 -4.4395 -0.6863 -1.1691 C 0 0 0 0 0 0 -4.7660 -1.1173 -2.2640 C 0 0 0 0 0 0 -4.9342 -0.7745 1.1165 O 0 0 0 0 0 0 6.0321 0.0780 0.0223 O 0 0 0 0 0 0 6.8534 -1.0769 0.1073 C 0 0 0 0 0 0 -1.3741 -0.1636 2.4437 H 0 0 0 0 0 0 -2.8826 0.7111 2.4858 H 0 0 0 0 0 0 -2.8706 -1.0277 2.6404 H 0 0 0 0 0 0 -2.0667 -1.8982 -0.9107 H 0 0 0 0 0 0 -2.2854 -2.5188 0.7006 H 0 0 0 0 0 0 0.0695 -2.5384 -0.0829 H 0 0 0 0 0 0 -0.0745 -1.6109 1.3793 H 0 0 0 0 0 0 0.1301 -0.5191 -1.4515 H 0 0 0 0 0 0 2.1860 -2.4288 -0.2339 H 0 0 0 0 0 0 4.5901 -2.2809 -0.0610 H 0 0 0 0 0 0 4.3617 2.0232 -0.1177 H 0 0 0 0 0 0 1.7365 2.7479 0.6843 H 0 0 0 0 0 0 2.1848 2.9766 -0.9897 H 0 0 0 0 0 0 0.1611 1.9394 -1.7874 H 0 0 0 0 0 0 -0.3181 3.0425 -0.5192 H 0 0 0 0 0 0 -0.2437 1.1109 1.0937 H 0 0 0 0 0 0 -2.0154 0.5646 -1.2945 H 0 0 0 0 0 0 -2.8301 2.6911 -0.8104 H 0 0 0 0 0 0 -2.5398 2.5287 0.9177 H 0 0 0 0 0 0 -4.9635 1.7400 -0.5065 H 0 0 0 0 0 0 -4.6276 1.6775 1.2013 H 0 0 0 0 0 0 -5.0490 -1.4874 -3.2235 H 0 0 0 0 0 0 -5.4300 -1.4429 0.6694 H 0 0 0 0 0 0 7.8968 -0.7714 0.1833 H 0 0 0 0 0 0 6.6180 -1.6691 0.9926 H 0 0 0 0 0 0 6.7566 -1.7007 -0.7823 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 15 1 0 0 0 2 18 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 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 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC03815424 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_31 > 14_R_15_5_13_39 > 15_S_2_14_16_40 > 18_R_21_2_19_17 > 33.1087 > 0.000107687 > 1 $$$$ ZINC03814383 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.9095 -2.0914 0.9366 C 0 0 0 0 0 0 4.8681 -0.6420 0.4744 C 0 0 0 0 0 0 5.8314 -0.1527 -0.1120 O 0 0 0 0 0 0 3.5967 0.1716 0.7870 C 0 0 1 0 0 0 3.7274 1.7011 0.5623 C 0 0 0 0 0 0 2.3294 2.2006 0.1493 C 0 0 0 0 0 0 1.4257 0.9848 0.3664 C 0 0 2 0 0 0 2.3124 -0.2204 0.0072 C 0 0 2 0 0 0 1.5906 -1.4881 0.5108 C 0 0 0 0 0 0 0.1726 -1.6112 -0.0909 C 0 0 0 0 0 0 -0.7074 -0.3460 0.1308 C 0 0 1 0 0 0 0.0351 0.9540 -0.3007 C 0 0 1 0 0 0 -0.7988 2.1872 0.0811 C 0 0 0 0 0 0 -2.1862 2.1328 -0.5605 C 0 0 0 0 0 0 -2.9252 0.8543 -0.1958 C 0 0 0 0 0 0 -4.1744 0.9143 0.3134 C 0 0 0 0 0 0 -4.9564 -0.2925 0.6000 C 0 0 0 0 0 0 -6.0291 -0.2651 1.1971 O 0 0 0 0 0 0 -4.4104 -1.6213 0.0964 C 0 0 0 0 0 0 -2.8829 -1.6528 0.2324 C 0 0 0 0 0 0 -2.1582 -0.4592 -0.4573 C 0 0 2 0 0 0 -2.1401 -0.7106 -1.9835 C 0 0 0 0 0 0 2.6018 -0.3402 -1.5191 C 0 0 0 0 0 0 4.2453 -2.2447 1.7865 H 0 0 0 0 0 0 4.6020 -2.7499 0.1251 H 0 0 0 0 0 0 5.9229 -2.3591 1.2346 H 0 0 0 0 0 0 3.3979 0.0223 1.8487 H 0 0 0 0 0 0 4.0622 2.1871 1.4789 H 0 0 0 0 0 0 4.4515 1.9527 -0.2142 H 0 0 0 0 0 0 2.3254 2.5018 -0.8991 H 0 0 0 0 0 0 2.0113 3.0607 0.7395 H 0 0 0 0 0 0 1.2425 0.9492 1.4433 H 0 0 0 0 0 0 2.1656 -2.3819 0.2684 H 0 0 0 0 0 0 1.5125 -1.4638 1.5987 H 0 0 0 0 0 0 0.2549 -1.8339 -1.1531 H 0 0 0 0 0 0 -0.3026 -2.4843 0.3543 H 0 0 0 0 0 0 -0.8275 -0.2620 1.2128 H 0 0 0 0 0 0 0.1625 0.9671 -1.3817 H 0 0 0 0 0 0 -0.2935 3.0990 -0.2385 H 0 0 0 0 0 0 -0.8983 2.2528 1.1656 H 0 0 0 0 0 0 -2.0951 2.1883 -1.6456 H 0 0 0 0 0 0 -2.7643 3.0073 -0.2591 H 0 0 0 0 0 0 -4.6592 1.8630 0.4863 H 0 0 0 0 0 0 -4.8620 -2.4340 0.6654 H 0 0 0 0 0 0 -4.7095 -1.7503 -0.9433 H 0 0 0 0 0 0 -2.5176 -2.6035 -0.1559 H 0 0 0 0 0 0 -2.6476 -1.6617 1.2982 H 0 0 0 0 0 0 -1.7169 -1.6824 -2.2354 H 0 0 0 0 0 0 -3.1482 -0.6907 -2.3982 H 0 0 0 0 0 0 -1.5643 0.0412 -2.5215 H 0 0 0 0 0 0 3.1973 -1.2259 -1.7411 H 0 0 0 0 0 0 1.7002 -0.4216 -2.1224 H 0 0 0 0 0 0 3.1579 0.5150 -1.9034 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 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 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 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 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 10 36 1 0 0 0 11 21 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 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 14 42 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 M END > ZINC03814383 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_8_5_27 > 7_S_8_12_6_32 > 8_S_4_7_9_23 > 11_S_21_12_10_37 > 12_S_11_7_13_38 > 21_R_15_11_20_22 > 36.2132 > 0.000124278 > 1 $$$$ ZINC03815417 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1866 0.5098 -1.8912 C 0 0 0 0 0 0 -2.2717 0.2406 -0.3550 C 0 0 2 0 0 0 -1.5840 1.4062 0.4068 C 0 0 0 0 0 0 -0.0366 1.4394 0.2403 C 0 0 1 0 0 0 0.6183 0.0554 0.5372 C 0 0 2 0 0 0 2.1521 0.0113 0.4266 C 0 0 0 0 0 0 2.9325 1.1425 0.7676 C 0 0 0 0 0 0 4.3375 1.1032 0.6976 C 0 0 0 0 0 0 4.9873 -0.0758 0.2932 C 0 0 0 0 0 0 4.2287 -1.2111 -0.0370 C 0 0 0 0 0 0 2.8200 -1.1793 0.0304 C 0 0 0 0 0 0 2.0590 -2.4397 -0.3512 C 0 0 0 0 0 0 0.5919 -2.4330 0.0885 C 0 0 0 0 0 0 -0.0704 -1.0915 -0.2520 C 0 0 1 0 0 0 -1.5792 -1.0721 0.0635 C 0 0 2 0 0 0 -2.4876 -2.1698 -0.4999 C 0 0 0 0 0 0 -3.9068 -1.5597 -0.4572 C 0 0 0 0 0 0 -3.7568 -0.0906 0.0244 C 0 0 1 0 0 0 -4.0803 0.0080 1.4668 C 0 0 0 0 0 0 -4.3747 0.0988 2.6484 C 0 0 0 0 0 0 -4.6644 0.7282 -0.6801 O 0 0 0 0 0 0 6.3479 -0.1279 0.2209 O 0 0 0 0 0 0 0.3849 1.8822 -1.0461 O 0 0 0 0 0 0 0.2517 3.2756 -1.2782 C 0 0 0 0 0 0 -2.6373 1.4707 -2.1394 H 0 0 0 0 0 0 -1.1724 0.5418 -2.2783 H 0 0 0 0 0 0 -2.7128 -0.2388 -2.4812 H 0 0 0 0 0 0 -2.0386 2.3553 0.1273 H 0 0 0 0 0 0 -1.7675 1.3095 1.4758 H 0 0 0 0 0 0 0.3332 2.1512 0.9784 H 0 0 0 0 0 0 0.4334 -0.1396 1.5945 H 0 0 0 0 0 0 2.4697 2.0621 1.0866 H 0 0 0 0 0 0 4.9039 1.9845 0.9581 H 0 0 0 0 0 0 4.7358 -2.1130 -0.3476 H 0 0 0 0 0 0 2.1114 -2.5367 -1.4364 H 0 0 0 0 0 0 2.5645 -3.3127 0.0636 H 0 0 0 0 0 0 0.5327 -2.6040 1.1641 H 0 0 0 0 0 0 0.0706 -3.2633 -0.3879 H 0 0 0 0 0 0 0.0845 -0.9272 -1.3176 H 0 0 0 0 0 0 -1.6490 -1.1670 1.1490 H 0 0 0 0 0 0 -2.2103 -2.4086 -1.5274 H 0 0 0 0 0 0 -2.4208 -3.0893 0.0820 H 0 0 0 0 0 0 -4.5767 -2.1465 0.1738 H 0 0 0 0 0 0 -4.3349 -1.5964 -1.4602 H 0 0 0 0 0 0 -4.6314 0.1705 3.6814 H 0 0 0 0 0 0 -5.2438 1.1266 -0.0492 H 0 0 0 0 0 0 6.7657 0.6918 0.4314 H 0 0 0 0 0 0 -0.7899 3.5947 -1.2616 H 0 0 0 0 0 0 0.8110 3.8560 -0.5437 H 0 0 0 0 0 0 0.6513 3.5143 -2.2637 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 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 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 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 M END > ZINC03815417 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 4_S_23_5_3_30 > 5_S_4_6_14_31 > 14_S_5_15_13_39 > 15_S_2_14_16_40 > 18_R_21_2_19_17 > 34.5691 > 8.75982e-05 > 1 $$$$ ZINC01999257 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.2605 -0.9343 -0.8905 C 0 0 0 0 0 0 -2.1693 -0.1727 -0.0874 C 0 0 1 0 0 0 -1.2538 -1.2003 0.6557 C 0 0 0 0 0 0 -0.3342 -2.0033 -0.2891 C 0 0 1 0 0 0 0.6030 -1.0647 -1.1010 C 0 0 2 0 0 0 1.8089 -0.3916 -0.4094 C 0 0 0 0 0 0 2.4180 -0.9408 0.7466 C 0 0 0 0 0 0 3.5469 -0.3424 1.3353 C 0 0 0 0 0 0 4.0964 0.8223 0.7760 C 0 0 0 0 0 0 3.5076 1.3864 -0.3662 C 0 0 0 0 0 0 2.3730 0.7948 -0.9604 C 0 0 0 0 0 0 1.7560 1.5228 -2.1474 C 0 0 0 0 0 0 0.5841 0.8025 -2.8254 C 0 0 0 0 0 0 -0.2703 -0.0561 -1.8800 C 0 0 2 0 0 0 -1.2945 0.7274 -0.9994 C 0 0 2 0 0 0 -0.7565 1.8359 -0.0629 C 0 0 0 0 0 0 -1.6182 1.8153 1.2081 C 0 0 0 0 0 0 -2.7882 0.8652 0.9118 C 0 0 1 0 0 0 -3.9264 1.6533 0.3827 C 0 0 0 0 0 0 -4.8756 2.3055 -0.0235 C 0 0 0 0 0 0 -3.2012 0.2330 2.1028 O 0 0 0 0 0 0 5.1901 1.4129 1.3363 O 0 0 0 0 0 0 0.3775 -3.0494 0.3652 O 0 0 0 0 0 0 -0.3994 -4.1803 0.7335 C 0 0 0 0 0 0 -3.9272 -1.4726 -0.2162 H 0 0 0 0 0 0 -3.8754 -0.2683 -1.4951 H 0 0 0 0 0 0 -2.8482 -1.6615 -1.5857 H 0 0 0 0 0 0 -1.8870 -1.8708 1.2337 H 0 0 0 0 0 0 -0.6210 -0.7016 1.3885 H 0 0 0 0 0 0 -0.9575 -2.5061 -1.0270 H 0 0 0 0 0 0 1.0786 -1.7068 -1.8436 H 0 0 0 0 0 0 2.0474 -1.8334 1.2176 H 0 0 0 0 0 0 3.9812 -0.7923 2.2153 H 0 0 0 0 0 0 3.9259 2.2917 -0.7811 H 0 0 0 0 0 0 1.4165 2.4948 -1.7889 H 0 0 0 0 0 0 2.5331 1.7318 -2.8837 H 0 0 0 0 0 0 -0.0295 1.5108 -3.3828 H 0 0 0 0 0 0 1.0079 0.1301 -3.5727 H 0 0 0 0 0 0 -0.8923 -0.6595 -2.5424 H 0 0 0 0 0 0 -1.9677 1.2337 -1.6935 H 0 0 0 0 0 0 0.2725 1.6741 0.2410 H 0 0 0 0 0 0 -0.7966 2.8081 -0.5544 H 0 0 0 0 0 0 -1.9301 2.8164 1.5113 H 0 0 0 0 0 0 -1.0172 1.4294 2.0329 H 0 0 0 0 0 0 -5.7004 2.8788 -0.3824 H 0 0 0 0 0 0 -4.0726 0.5387 2.3027 H 0 0 0 0 0 0 5.5079 0.9566 2.0993 H 0 0 0 0 0 0 0.2553 -4.9404 1.1596 H 0 0 0 0 0 0 -1.1479 -3.9376 1.4869 H 0 0 0 0 0 0 -0.8992 -4.6213 -0.1297 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 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 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 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 M END > ZINC01999257 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 4_S_23_5_3_30 > 5_S_4_6_14_31 > 14_R_5_15_13_39 > 15_S_2_14_16_40 > 18_R_21_2_19_17 > 36.9168 > 0.000100417 > 1 $$$$ ZINC03815446 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.6121 2.8221 1.3008 C 0 0 0 0 0 0 -0.1244 2.3770 -0.0829 C 0 0 0 0 0 0 0.4183 0.9735 -0.0726 C 0 0 0 0 0 0 1.8307 0.6341 -0.0533 C 0 0 0 0 0 0 2.9821 1.4589 -0.0504 C 0 0 0 0 0 0 4.2846 0.9254 -0.0305 C 0 0 0 0 0 0 4.4715 -0.4684 -0.0111 C 0 0 0 0 0 0 3.3563 -1.3213 -0.0092 C 0 0 0 0 0 0 2.0582 -0.7789 -0.0284 C 0 0 0 0 0 0 0.5406 -1.6556 -0.0206 S 0 0 0 0 0 0 -0.3576 -0.1668 -0.0612 C 0 0 0 0 0 0 -1.8108 -0.2745 -0.0753 C 0 0 0 0 0 0 -2.4917 -0.8777 1.0033 C 0 0 0 0 0 0 -3.8965 -0.9782 0.9965 C 0 0 0 0 0 0 -4.6330 -0.4773 -0.0923 C 0 0 0 0 0 0 -3.9630 0.1238 -1.1756 C 0 0 0 0 0 0 -2.5579 0.2229 -1.1640 C 0 0 0 0 0 0 -5.9921 -0.5796 -0.0891 O 0 0 0 0 0 0 5.7240 -1.0027 0.0082 O 0 0 0 0 0 0 -1.4163 2.1795 1.6613 H 0 0 0 0 0 0 0.1949 2.7900 2.0333 H 0 0 0 0 0 0 -0.9942 3.8426 1.2700 H 0 0 0 0 0 0 0.6336 3.0762 -0.4355 H 0 0 0 0 0 0 -0.9433 2.4645 -0.7961 H 0 0 0 0 0 0 2.8562 2.5293 -0.0608 H 0 0 0 0 0 0 5.1320 1.5955 -0.0293 H 0 0 0 0 0 0 3.4927 -2.3920 0.0088 H 0 0 0 0 0 0 -1.9330 -1.2629 1.8437 H 0 0 0 0 0 0 -4.4087 -1.4404 1.8277 H 0 0 0 0 0 0 -4.5130 0.5109 -2.0203 H 0 0 0 0 0 0 -2.0465 0.6791 -1.9987 H 0 0 0 0 0 0 -6.4015 -0.2305 -0.8650 H 0 0 0 0 0 0 6.4212 -0.3645 0.0091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03815446 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -5.38772 > 3.76431e-05 > 1 $$$$ ZINC03815444 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.0354 -2.6101 1.5063 C 0 0 0 0 0 0 0.1179 -2.1725 0.0447 C 0 0 0 0 0 0 0.5499 -0.7855 -0.0590 N 0 0 0 0 0 0 1.8721 -0.3625 -0.1027 C 0 0 0 0 0 0 3.0890 -1.0708 -0.0656 C 0 0 0 0 0 0 4.3044 -0.3715 -0.1300 C 0 0 0 0 0 0 4.3042 1.0321 -0.2308 C 0 0 0 0 0 0 3.0836 1.7365 -0.2646 C 0 0 0 0 0 0 1.8421 1.0599 -0.1998 C 0 0 0 0 0 0 0.4710 1.4787 -0.2065 C 0 0 0 0 0 0 -0.2802 0.3339 -0.1214 C 0 0 0 0 0 0 -1.7306 0.2039 -0.0886 C 0 0 0 0 0 0 -2.4499 -0.0674 -1.2709 C 0 0 0 0 0 0 -3.8530 -0.1897 -1.2415 C 0 0 0 0 0 0 -4.5454 -0.0370 -0.0241 C 0 0 0 0 0 0 -3.8340 0.2388 1.1582 C 0 0 0 0 0 0 -2.4314 0.3607 1.1246 C 0 0 0 0 0 0 -5.9025 -0.1530 0.0198 O 0 0 0 0 0 0 -0.0489 2.8819 -0.2934 C 0 0 0 0 0 0 5.4757 -1.0630 -0.0941 O 0 0 0 0 0 0 0.9056 -2.5114 2.0486 H 0 0 0 0 0 0 -0.7840 -2.0083 2.0222 H 0 0 0 0 0 0 -0.3481 -3.6525 1.5690 H 0 0 0 0 0 0 -0.8223 -2.3027 -0.4912 H 0 0 0 0 0 0 0.8446 -2.8066 -0.4641 H 0 0 0 0 0 0 3.0917 -2.1463 0.0145 H 0 0 0 0 0 0 5.2320 1.5835 -0.2817 H 0 0 0 0 0 0 3.0904 2.8129 -0.3402 H 0 0 0 0 0 0 -1.9186 -0.1831 -2.2042 H 0 0 0 0 0 0 -4.3844 -0.3995 -2.1578 H 0 0 0 0 0 0 -4.3644 0.3575 2.0918 H 0 0 0 0 0 0 -1.8884 0.5728 2.0338 H 0 0 0 0 0 0 -6.2968 -0.3349 -0.8187 H 0 0 0 0 0 0 -0.3457 3.1263 -1.3133 H 0 0 0 0 0 0 0.7031 3.6073 0.0167 H 0 0 0 0 0 0 -0.9205 3.0226 0.3464 H 0 0 0 0 0 0 6.2429 -0.5140 -0.1377 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 2 25 1 0 0 0 3 11 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 26 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 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 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03815444 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -3.47959 > 0.000115415 > 1 $$$$ ZINC03815448 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.2226 0.8831 -1.0552 C 0 0 0 0 0 0 2.8162 0.8325 -1.0195 C 0 0 0 0 0 0 2.1494 -0.1428 -0.2478 C 0 0 0 0 0 0 2.9165 -1.0771 0.4893 C 0 0 0 0 0 0 4.3247 -1.0271 0.4512 C 0 0 0 0 0 0 4.9790 -0.0471 -0.3204 C 0 0 0 0 0 0 6.3410 0.0133 -0.3642 O 0 0 0 0 0 0 2.1539 -2.2850 1.4630 Cl 0 0 0 0 0 0 0.6903 -0.1713 -0.2350 C 0 0 0 0 0 0 -0.1459 -1.0774 -0.8319 C 0 0 0 0 0 0 -1.4828 -0.6640 -0.5331 C 0 0 0 0 0 0 -2.7680 -1.1642 -0.8495 C 0 0 0 0 0 0 -3.9330 -0.5155 -0.3975 C 0 0 0 0 0 0 -3.8330 0.6531 0.3827 C 0 0 0 0 0 0 -2.5716 1.1739 0.7135 C 0 0 0 0 0 0 -1.4091 0.5193 0.2609 C 0 0 0 0 0 0 -0.0592 0.7964 0.4364 N 0 0 0 0 0 0 0.4678 1.9149 1.2029 C 0 0 0 0 0 0 0.5017 3.3120 0.0964 Cl 0 0 0 0 0 0 -4.9595 1.2808 0.8189 O 0 0 0 0 0 0 -5.4851 -1.1542 -0.8021 Cl 0 0 0 0 0 0 4.7209 1.6365 -1.6489 H 0 0 0 0 0 0 2.2426 1.5498 -1.5890 H 0 0 0 0 0 0 4.8905 -1.7474 1.0226 H 0 0 0 0 0 0 6.7817 -0.6516 0.1425 H 0 0 0 0 0 0 0.1410 -1.9388 -1.4166 H 0 0 0 0 0 0 -2.8597 -2.0575 -1.4473 H 0 0 0 0 0 0 -2.5036 2.0744 1.3034 H 0 0 0 0 0 0 -0.1809 2.1446 2.0485 H 0 0 0 0 0 0 1.4765 1.7163 1.5653 H 0 0 0 0 0 0 -5.7340 0.8266 0.5146 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03815448 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -0.0239989 > 5.5067e-05 > 1 $$$$ ZINC02035359 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.7492 -3.2033 1.1546 C 0 0 0 0 0 0 -2.5748 -2.1750 0.3626 C 0 0 0 0 0 0 -2.0329 -0.7196 0.4462 C 0 0 1 0 0 0 -0.5442 -0.6337 0.0722 C 0 0 0 0 0 0 -0.0288 -1.2996 -1.0634 C 0 0 0 0 0 0 1.3420 -1.2258 -1.3779 C 0 0 0 0 0 0 2.2154 -0.4787 -0.5619 C 0 0 0 0 0 0 3.5893 -0.3977 -0.8706 C 0 0 0 0 0 0 4.4535 0.3586 -0.0525 C 0 0 0 0 0 0 3.9458 1.0368 1.0717 C 0 0 0 0 0 0 2.5738 0.9610 1.3815 C 0 0 0 0 0 0 1.7065 0.2016 0.5707 C 0 0 0 0 0 0 0.3339 0.1207 0.8800 C 0 0 0 0 0 0 5.7835 0.4404 -0.3463 O 0 0 0 0 0 0 -2.9365 0.3540 -0.2696 C 0 0 0 0 0 0 -2.8304 0.2582 -1.8130 C 0 0 0 0 0 0 -4.4233 0.2004 0.1290 C 0 0 0 0 0 0 -2.5352 1.7843 0.1920 C 0 0 0 0 0 0 -2.4201 1.9740 1.4244 O 0 0 0 0 0 0 -2.4318 2.6826 -0.6734 O 0 5 0 0 0 0 -1.6688 -2.9110 2.2019 H 0 0 0 0 0 0 -0.7382 -3.3038 0.7606 H 0 0 0 0 0 0 -2.2162 -4.1870 1.1172 H 0 0 0 0 0 0 -2.6435 -2.4936 -0.6764 H 0 0 0 0 0 0 -3.5902 -2.2103 0.7537 H 0 0 0 0 0 0 -2.0722 -0.4869 1.5121 H 0 0 0 0 0 0 -0.6896 -1.8643 -1.7024 H 0 0 0 0 0 0 1.7127 -1.7391 -2.2516 H 0 0 0 0 0 0 3.9694 -0.9165 -1.7369 H 0 0 0 0 0 0 4.6048 1.6224 1.6949 H 0 0 0 0 0 0 2.1833 1.4912 2.2379 H 0 0 0 0 0 0 -0.0652 0.6597 1.7292 H 0 0 0 0 0 0 6.0027 0.0173 -1.1606 H 0 0 0 0 0 0 -3.0597 -0.7406 -2.1773 H 0 0 0 0 0 0 -3.5206 0.9521 -2.2941 H 0 0 0 0 0 0 -1.8313 0.5264 -2.1572 H 0 0 0 0 0 0 -4.5318 0.1403 1.2126 H 0 0 0 0 0 0 -5.0065 1.0611 -0.2027 H 0 0 0 0 0 0 -4.8789 -0.6829 -0.3145 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 2 25 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 26 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 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 14 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 1 20 -1 M END > ZINC02035359 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_15_4_2_26 > 3.07336 > 0.000113228 > 1 $$$$ ZINC00001219 3D Structure written by MMmdl. 28 31 0 0 1 0 999 V2000 -4.3142 -0.6350 -0.1090 C 0 0 0 0 0 0 -3.0608 -1.2839 -0.0625 C 0 0 0 0 0 0 -1.8572 -0.5398 -0.0401 C 0 0 0 0 0 0 -1.9744 0.8788 -0.0665 C 0 0 0 0 0 0 -3.2107 1.5418 -0.1128 C 0 0 0 0 0 0 -4.3879 0.7740 -0.1341 C 0 0 0 0 0 0 -5.5934 1.4034 -0.1789 O 0 0 0 0 0 0 -0.7168 1.4539 -0.0398 O 0 0 0 0 0 0 0.1593 0.4057 0.0024 C 0 0 0 0 0 0 -0.4501 -0.8126 0.0048 C 0 0 0 0 0 0 0.3444 -2.0326 0.0474 C 0 0 0 0 0 0 -0.1464 -3.1587 0.0517 O 0 0 0 0 0 0 1.7181 -1.8531 0.0839 O 0 0 0 0 0 0 2.3360 -0.6091 0.0814 C 0 0 0 0 0 0 1.5876 0.5892 0.0404 C 0 0 0 0 0 0 2.2291 1.8430 0.0384 C 0 0 0 0 0 0 3.6358 1.9025 0.0778 C 0 0 0 0 0 0 4.3926 0.7152 0.1188 C 0 0 0 0 0 0 3.7444 -0.5380 0.1207 C 0 0 0 0 0 0 5.7536 0.7933 0.1566 O 0 0 0 0 0 0 -5.2134 -1.2347 -0.1250 H 0 0 0 0 0 0 -3.0086 -2.3631 -0.0434 H 0 0 0 0 0 0 -3.2524 2.6196 -0.1316 H 0 0 0 0 0 0 -6.3356 0.8186 -0.1907 H 0 0 0 0 0 0 1.6467 2.7523 0.0068 H 0 0 0 0 0 0 4.1357 2.8608 0.0765 H 0 0 0 0 0 0 4.3162 -1.4536 0.1520 H 0 0 0 0 0 0 6.1938 -0.0426 0.1829 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00001219 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -7.73714 > 0.000146061 > 1 $$$$ ZINC03815442 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.7034 -1.7224 0.8537 C 0 0 0 0 0 0 2.5790 -0.9684 0.0943 C 0 0 1 0 0 0 1.5786 -2.0766 -0.3426 C 0 0 0 0 0 0 0.1531 -1.5958 -0.6414 C 0 0 0 0 0 0 -0.4414 -0.8421 0.5569 C 0 0 2 0 0 0 -1.9176 -0.5346 0.3199 C 0 0 0 0 0 0 -2.8509 -1.5927 0.3750 C 0 0 0 0 0 0 -4.2186 -1.3553 0.1445 C 0 0 0 0 0 0 -4.6664 -0.0545 -0.1421 C 0 0 0 0 0 0 -3.7449 1.0091 -0.1936 C 0 0 0 0 0 0 -2.3722 0.7772 0.0366 C 0 0 0 0 0 0 -1.4183 1.9592 0.0070 C 0 0 0 0 0 0 0.0641 1.5717 -0.0654 C 0 0 0 0 0 0 0.4057 0.4067 0.8848 C 0 0 2 0 0 0 1.9167 0.0531 1.0901 C 0 0 2 0 0 0 2.8236 1.2769 1.3849 C 0 0 0 0 0 0 3.4453 1.9221 0.1304 C 0 0 0 0 0 0 4.1734 0.8945 -0.7432 C 0 0 0 0 0 0 3.2531 -0.2765 -1.1367 C 0 0 2 0 0 0 2.3241 0.2009 -2.0847 O 0 0 0 0 0 0 -5.9931 0.1678 -0.3645 O 0 0 0 0 0 0 4.4722 -1.0575 1.2430 H 0 0 0 0 0 0 3.3142 -2.2737 1.7104 H 0 0 0 0 0 0 4.2011 -2.4481 0.2095 H 0 0 0 0 0 0 1.4938 -2.8281 0.4431 H 0 0 0 0 0 0 1.9694 -2.6080 -1.2111 H 0 0 0 0 0 0 -0.4611 -2.4655 -0.8748 H 0 0 0 0 0 0 0.1270 -0.9731 -1.5344 H 0 0 0 0 0 0 -0.4003 -1.5043 1.4233 H 0 0 0 0 0 0 -2.5181 -2.5973 0.5897 H 0 0 0 0 0 0 -4.9241 -2.1721 0.1856 H 0 0 0 0 0 0 -4.0840 2.0122 -0.4047 H 0 0 0 0 0 0 -1.5936 2.5396 0.9135 H 0 0 0 0 0 0 -1.6676 2.6100 -0.8318 H 0 0 0 0 0 0 0.6427 2.4610 0.1707 H 0 0 0 0 0 0 0.3048 1.2995 -1.0902 H 0 0 0 0 0 0 0.0593 0.7503 1.8613 H 0 0 0 0 0 0 1.8768 -0.4823 2.0402 H 0 0 0 0 0 0 3.6354 0.9634 2.0417 H 0 0 0 0 0 0 2.2720 2.0251 1.9550 H 0 0 0 0 0 0 4.1409 2.7060 0.4310 H 0 0 0 0 0 0 2.6883 2.4168 -0.4740 H 0 0 0 0 0 0 5.0471 0.5228 -0.2086 H 0 0 0 0 0 0 4.5699 1.3822 -1.6343 H 0 0 0 0 0 0 3.8541 -1.0168 -1.6677 H 0 0 0 0 0 0 2.7941 0.5297 -2.8346 H 0 0 0 0 0 0 -6.1920 1.0689 -0.5626 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 15 1 0 0 0 2 19 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 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 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M END > ZINC03815442 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_19_15_3_1 > 5_S_6_14_4_29 > 14_S_15_5_13_37 > 15_S_2_14_16_38 > 19_S_20_2_18_45 > 29.9952 > 9.7587e-05 > 1 $$$$ ZINC03815441 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 2.2307 -1.0126 1.9744 C 0 0 0 0 0 0 2.3055 -0.7862 0.4367 C 0 0 1 0 0 0 1.5414 -1.9572 -0.2391 C 0 0 0 0 0 0 0.0146 -1.9289 0.0435 C 0 0 0 0 0 0 -0.5527 -0.4964 0.2420 C 0 0 2 0 0 0 -2.0672 -0.3467 0.1018 C 0 0 0 0 0 0 -2.9442 -1.4551 0.1192 C 0 0 0 0 0 0 -4.3361 -1.2620 0.0227 C 0 0 0 0 0 0 -4.8626 0.0401 -0.0819 C 0 0 0 0 0 0 -3.9969 1.1488 -0.0883 C 0 0 0 0 0 0 -2.6034 0.9565 0.0059 C 0 0 0 0 0 0 -1.6555 2.1401 -0.0111 C 0 0 0 0 0 0 -0.4582 1.8494 -0.9249 C 0 0 0 0 0 0 0.2571 0.5072 -0.6097 C 0 0 1 0 0 0 1.7376 0.5870 -0.1122 C 0 0 1 0 0 0 2.1361 1.7310 0.8544 C 0 0 0 0 0 0 3.6719 1.7835 0.6881 C 0 0 0 0 0 0 3.9439 0.7754 -0.4500 C 0 0 2 0 0 0 2.6813 0.9025 -1.2778 C 0 0 0 0 0 0 3.8199 -0.6686 0.0705 C 0 0 2 0 0 0 4.2273 -1.5849 -0.9286 O 0 0 0 0 0 0 -6.2087 0.2365 -0.1744 O 0 0 0 0 0 0 2.6218 -1.9988 2.2264 H 0 0 0 0 0 0 2.8343 -0.3003 2.5351 H 0 0 0 0 0 0 1.2253 -0.9677 2.3825 H 0 0 0 0 0 0 1.9619 -2.9187 0.0575 H 0 0 0 0 0 0 1.6889 -1.9035 -1.3185 H 0 0 0 0 0 0 -0.2186 -2.5336 0.9204 H 0 0 0 0 0 0 -0.4769 -2.4112 -0.8020 H 0 0 0 0 0 0 -0.3981 -0.2071 1.2791 H 0 0 0 0 0 0 -2.5664 -2.4616 0.2134 H 0 0 0 0 0 0 -4.9892 -2.1217 0.0351 H 0 0 0 0 0 0 -4.4076 2.1447 -0.1672 H 0 0 0 0 0 0 -2.1760 3.0372 -0.3485 H 0 0 0 0 0 0 -1.3163 2.3329 1.0073 H 0 0 0 0 0 0 -0.8489 1.7859 -1.9419 H 0 0 0 0 0 0 0.2252 2.6946 -0.9549 H 0 0 0 0 0 0 0.3016 0.0333 -1.5923 H 0 0 0 0 0 0 1.7217 2.6921 0.5570 H 0 0 0 0 0 0 1.8123 1.5734 1.8824 H 0 0 0 0 0 0 3.9893 2.7875 0.4036 H 0 0 0 0 0 0 4.2001 1.5183 1.6045 H 0 0 0 0 0 0 4.8700 0.9745 -0.9903 H 0 0 0 0 0 0 2.6305 0.1769 -2.0916 H 0 0 0 0 0 0 2.5402 1.9002 -1.6967 H 0 0 0 0 0 0 4.4733 -0.8194 0.9318 H 0 0 0 0 0 0 5.1384 -1.4322 -1.1255 H 0 0 0 0 0 0 -6.7058 -0.5660 -0.1700 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 15 1 0 0 0 2 20 1 0 0 0 2 3 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 14 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 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 8 32 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 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 38 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC03815441 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_20_15_3_1 > 5_S_6_14_4_30 > 14_R_15_5_13_38 > 15_S_2_14_19_16 > 18_R_20_19_17_43 > 20_S_21_2_18_46 > 72.917 > 9.69174e-05 > 1 $$$$ ZINC03815445 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.1560 -1.7573 0.9571 C 0 0 0 0 0 0 1.8632 -2.9749 0.9506 C 0 0 0 0 0 0 1.5595 -3.9587 -0.0106 C 0 0 0 0 0 0 0.5511 -3.7221 -0.9628 C 0 0 0 0 0 0 -0.1555 -2.5044 -0.9552 C 0 0 0 0 0 0 0.1424 -1.5150 0.0059 C 0 0 0 0 0 0 -0.5854 -0.2460 0.0170 C 0 0 0 0 0 0 -2.0225 -0.1778 0.0397 C 0 0 0 0 0 0 -3.1031 -1.0933 0.0474 C 0 0 0 0 0 0 -4.4406 -0.6404 0.0754 C 0 0 0 0 0 0 -4.7238 0.7416 0.1005 C 0 0 0 0 0 0 -3.6727 1.6744 0.1005 C 0 0 0 0 0 0 -2.3513 1.2003 0.0721 C 0 0 0 0 0 0 -1.1949 1.9485 0.0761 O 0 0 0 0 0 0 -0.1461 1.0637 0.0374 C 0 0 0 0 0 0 1.1973 1.6413 0.0087 C 0 0 0 0 0 0 2.2547 0.9863 -0.6615 C 0 0 0 0 0 0 3.5472 1.5456 -0.6937 C 0 0 0 0 0 0 3.7952 2.7764 -0.0567 C 0 0 0 0 0 0 2.7499 3.4439 0.6060 C 0 0 0 0 0 0 1.4592 2.8805 0.6346 C 0 0 0 0 0 0 5.0404 3.3298 -0.0787 O 0 0 0 0 0 0 -6.0100 1.1850 0.1281 O 0 0 0 0 0 0 2.2361 -5.1415 -0.0284 O 0 0 0 0 0 0 1.3947 -1.0070 1.6973 H 0 0 0 0 0 0 2.6348 -3.1404 1.6877 H 0 0 0 0 0 0 0.3210 -4.4756 -1.7020 H 0 0 0 0 0 0 -0.9214 -2.3319 -1.6973 H 0 0 0 0 0 0 -2.8922 -2.1519 0.0370 H 0 0 0 0 0 0 -5.2406 -1.3673 0.0803 H 0 0 0 0 0 0 -3.8717 2.7345 0.1232 H 0 0 0 0 0 0 2.0750 0.0462 -1.1620 H 0 0 0 0 0 0 4.3362 1.0214 -1.2120 H 0 0 0 0 0 0 2.9368 4.3905 1.0919 H 0 0 0 0 0 0 0.6651 3.4049 1.1459 H 0 0 0 0 0 0 5.6734 2.8249 -0.5647 H 0 0 0 0 0 0 -6.6580 0.4975 0.1286 H 0 0 0 0 0 0 2.8854 -5.2188 0.6530 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 24 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 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 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 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 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03815445 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -6.54981 > 7.43455e-05 > 1 $$$$