ZINC03833905 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -3.4440 1.1220 -0.1588 C 0 0 0 0 0 0 -3.6179 -0.1879 -0.6465 C 0 0 0 0 0 0 -2.6173 -1.1560 -0.4325 C 0 0 0 0 0 0 -1.4452 -0.8163 0.2689 C 0 0 0 0 0 0 -1.2672 0.4945 0.7610 C 0 0 0 0 0 0 -2.2716 1.4629 0.5439 C 0 0 0 0 0 0 -0.0034 0.8601 1.5249 C 0 0 0 0 0 0 1.1470 1.1843 0.5709 C 0 0 0 0 0 0 1.6027 2.3249 0.5185 O 0 0 0 0 0 0 1.6325 0.1801 -0.1673 N 0 0 0 0 0 0 2.7572 0.2886 -1.0859 C 0 0 0 0 0 0 4.0829 0.1499 -0.3272 C 0 0 0 0 0 0 4.2071 -1.1824 0.1323 O 0 0 0 0 0 0 -0.4826 -1.7499 0.4613 F 0 0 0 0 0 0 -4.2094 1.8669 -0.3247 H 0 0 0 0 0 0 -4.5164 -0.4498 -1.1862 H 0 0 0 0 0 0 -2.7441 -2.1609 -0.8069 H 0 0 0 0 0 0 -2.1432 2.4713 0.9114 H 0 0 0 0 0 0 0.2883 0.0380 2.1792 H 0 0 0 0 0 0 -0.1916 1.7194 2.1694 H 0 0 0 0 0 0 1.2343 -0.7407 -0.0371 H 0 0 0 0 0 0 2.6717 -0.4793 -1.8555 H 0 0 0 0 0 0 2.7210 1.2500 -1.6023 H 0 0 0 0 0 0 4.9191 0.3759 -0.9902 H 0 0 0 0 0 0 4.1369 0.8502 0.5084 H 0 0 0 0 0 0 4.9888 -1.2499 0.6602 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 M END > ZINC03833905 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -15.4552 > 0.000101078 > 1 $$$$ ZINC03833924 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 3.4446 -1.4641 1.0171 C 0 0 0 0 0 0 2.2423 -0.7521 0.8533 C 0 0 0 0 0 0 2.2189 0.3568 -0.0168 C 0 0 0 0 0 0 3.4183 0.7155 -0.6603 C 0 0 0 0 0 0 4.5734 0.0320 -0.5103 N 0 0 0 0 0 0 4.5816 -1.0332 0.3128 C 0 0 0 0 0 0 0.9929 1.1658 -0.2332 C 0 0 0 0 0 0 1.0494 2.3877 -0.3641 O 0 0 0 0 0 0 -0.3157 0.4484 -0.2683 C 0 0 0 0 0 0 -0.4373 -0.8524 -0.8128 C 0 0 0 0 0 0 -1.6894 -1.4970 -0.8377 C 0 0 0 0 0 0 -2.8175 -0.8314 -0.3298 C 0 0 0 0 0 0 -2.7377 0.4843 0.2115 C 0 0 0 0 0 0 -1.4677 1.1042 0.2247 C 0 0 0 0 0 0 -4.0557 0.8716 0.6320 C 0 0 0 0 0 0 -4.8892 -0.1799 0.3511 C 0 0 0 0 0 0 -4.1438 -1.1968 -0.2242 N 0 0 0 0 0 0 3.4988 -2.3204 1.6732 H 0 0 0 0 0 0 1.3566 -1.0568 1.3926 H 0 0 0 0 0 0 3.4590 1.5648 -1.3273 H 0 0 0 0 0 0 5.5214 -1.5555 0.4149 H 0 0 0 0 0 0 0.4267 -1.3578 -1.2227 H 0 0 0 0 0 0 -1.7816 -2.4892 -1.2526 H 0 0 0 0 0 0 -1.3797 2.1061 0.6201 H 0 0 0 0 0 0 -4.3247 1.8162 1.0819 H 0 0 0 0 0 0 -5.9541 -0.2805 0.5149 H 0 0 0 0 0 0 -4.5381 -2.0761 -0.5244 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03833924 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -14.0802 > 0.000177107 > 1 $$$$ ZINC03833926 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.6184 2.9454 -0.8689 C 0 0 0 0 0 0 2.4658 1.4295 -0.7201 C 0 0 2 0 0 0 1.5712 1.0462 0.4743 C 0 0 0 0 0 0 1.5557 -0.4156 0.6240 N 0 0 0 0 0 0 2.9108 -0.9600 0.7631 C 0 0 0 0 0 0 3.7618 -0.5414 -0.4480 C 0 0 1 0 0 0 3.7644 0.8791 -0.5344 O 0 0 0 0 0 0 5.2155 -1.0052 -0.3265 C 0 0 0 0 0 0 0.4876 -1.2163 0.3965 C 0 0 0 0 0 0 0.5945 -2.4190 0.1602 O 0 0 0 0 0 0 -0.8908 -0.6134 0.4415 C 0 0 0 0 0 0 -1.3131 0.1612 1.5472 C 0 0 0 0 0 0 -2.6164 0.6934 1.5829 C 0 0 0 0 0 0 -3.4980 0.4273 0.5216 C 0 0 0 0 0 0 -3.1168 -0.3716 -0.5954 C 0 0 0 0 0 0 -1.8016 -0.8887 -0.6035 C 0 0 0 0 0 0 -4.2419 -0.4560 -1.4849 C 0 0 0 0 0 0 -5.2552 0.2719 -0.9168 C 0 0 0 0 0 0 -4.8054 0.7988 0.2835 N 0 0 0 0 0 0 3.0706 3.3852 0.0202 H 0 0 0 0 0 0 3.2563 3.1876 -1.7191 H 0 0 0 0 0 0 1.6531 3.4256 -1.0299 H 0 0 0 0 0 0 2.0373 1.0314 -1.6421 H 0 0 0 0 0 0 1.9547 1.4893 1.3940 H 0 0 0 0 0 0 0.5845 1.4779 0.3132 H 0 0 0 0 0 0 3.3497 -0.5707 1.6823 H 0 0 0 0 0 0 2.9165 -2.0466 0.8669 H 0 0 0 0 0 0 3.3365 -0.9604 -1.3622 H 0 0 0 0 0 0 5.2782 -2.0917 -0.2643 H 0 0 0 0 0 0 5.7962 -0.6874 -1.1927 H 0 0 0 0 0 0 5.6898 -0.5881 0.5620 H 0 0 0 0 0 0 -0.6360 0.3459 2.3700 H 0 0 0 0 0 0 -2.9372 1.2896 2.4233 H 0 0 0 0 0 0 -1.4869 -1.5143 -1.4261 H 0 0 0 0 0 0 -4.2697 -0.9953 -2.4205 H 0 0 0 0 0 0 -6.2607 0.4521 -1.2737 H 0 0 0 0 0 0 -5.3754 1.3681 0.8914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 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 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03833926 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_23 > 6_S_7_5_8_28 > 9.16798 > 0.000156016 > 1 $$$$ ZINC03833906 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.0327 0.4634 0.2939 C 0 0 0 0 0 0 -3.4892 1.4332 -0.5709 C 0 0 0 0 0 0 -2.3181 1.1476 -1.2995 C 0 0 0 0 0 0 -1.6920 -0.1057 -1.1658 C 0 0 0 0 0 0 -2.2335 -1.0819 -0.3012 C 0 0 0 0 0 0 -3.4069 -0.7916 0.4284 C 0 0 0 0 0 0 -1.5619 -2.4409 -0.1605 C 0 0 0 0 0 0 -0.3676 -2.3814 0.7940 C 0 0 0 0 0 0 -0.3573 -3.0651 1.8147 O 0 0 0 0 0 0 0.6445 -1.5758 0.4559 N 0 0 0 0 0 0 1.8539 -1.3981 1.2426 C 0 0 0 0 0 0 2.7511 -0.3479 0.6133 C 0 0 0 0 0 0 3.0690 0.7932 1.2545 C 0 0 0 0 0 0 3.9936 1.8590 0.6923 C 0 0 0 0 0 0 4.8135 1.3490 -0.5047 C 0 0 0 0 0 0 3.9386 0.5379 -1.4684 C 0 0 0 0 0 0 3.3091 -0.6796 -0.7671 C 0 0 0 0 0 0 -0.5571 -0.3671 -1.8586 F 0 0 0 0 0 0 -4.9298 0.6818 0.8559 H 0 0 0 0 0 0 -3.9684 2.3961 -0.6737 H 0 0 0 0 0 0 -1.8953 1.8892 -1.9609 H 0 0 0 0 0 0 -3.8284 -1.5291 1.0969 H 0 0 0 0 0 0 -1.2260 -2.7919 -1.1367 H 0 0 0 0 0 0 -2.2792 -3.1766 0.2048 H 0 0 0 0 0 0 0.5496 -1.0334 -0.3933 H 0 0 0 0 0 0 2.3941 -2.3439 1.3095 H 0 0 0 0 0 0 1.5857 -1.1120 2.2616 H 0 0 0 0 0 0 2.6473 0.9962 2.2286 H 0 0 0 0 0 0 3.3834 2.7131 0.3964 H 0 0 0 0 0 0 4.6637 2.2062 1.4794 H 0 0 0 0 0 0 5.6303 0.7203 -0.1467 H 0 0 0 0 0 0 5.2770 2.1883 -1.0247 H 0 0 0 0 0 0 4.5233 0.2107 -2.3289 H 0 0 0 0 0 0 3.1483 1.1798 -1.8604 H 0 0 0 0 0 0 2.5253 -1.0921 -1.4029 H 0 0 0 0 0 0 4.0550 -1.4657 -0.6443 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 M END > ZINC03833906 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -8.78939 > 0.00011186 > 1 $$$$ ZINC03565391 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.3094 -1.1127 0.3464 C 0 0 0 0 0 0 5.5991 -0.0954 -0.5837 C 0 0 0 0 0 0 4.6527 0.9171 -0.8349 C 0 0 0 0 0 0 3.4196 0.9142 -0.1563 C 0 0 0 0 0 0 3.1255 -0.1016 0.7788 C 0 0 0 0 0 0 4.0759 -1.1158 1.0268 C 0 0 0 0 0 0 1.7976 -0.1000 1.5226 C 0 0 0 0 0 0 0.6703 -0.6700 0.6597 C 0 0 0 0 0 0 0.1240 -1.7192 0.9885 O 0 0 0 0 0 0 0.3396 0.0251 -0.4387 N 0 0 0 0 0 0 -0.7787 -0.2142 -1.3491 C 0 0 0 0 0 0 -2.0986 -0.5965 -0.6929 C 0 0 0 0 0 0 -2.7707 -1.7778 -1.0735 C 0 0 0 0 0 0 -3.9927 -2.1252 -0.4640 C 0 0 0 0 0 0 -4.5481 -1.2922 0.5269 C 0 0 0 0 0 0 -3.8817 -0.1123 0.9087 C 0 0 0 0 0 0 -2.6619 0.2358 0.2985 C 0 0 0 0 0 0 -4.5609 0.9097 2.1208 Cl 0 0 0 0 0 0 2.5069 1.8819 -0.4157 F 0 0 0 0 0 0 6.0333 -1.8921 0.5386 H 0 0 0 0 0 0 6.5451 -0.0929 -1.1056 H 0 0 0 0 0 0 4.8692 1.6970 -1.5498 H 0 0 0 0 0 0 3.8603 -1.9018 1.7371 H 0 0 0 0 0 0 1.5431 0.9155 1.8273 H 0 0 0 0 0 0 1.8811 -0.6862 2.4385 H 0 0 0 0 0 0 0.9046 0.8442 -0.6230 H 0 0 0 0 0 0 -0.4791 -0.9966 -2.0478 H 0 0 0 0 0 0 -0.9392 0.6847 -1.9449 H 0 0 0 0 0 0 -2.3465 -2.4289 -1.8243 H 0 0 0 0 0 0 -4.5007 -3.0340 -0.7515 H 0 0 0 0 0 0 -5.4825 -1.5583 0.9983 H 0 0 0 0 0 0 -2.1548 1.1400 0.6000 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 M END > ZINC03565391 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -15.4327 > 6.79744e-05 > 1 $$$$ ZINC03833907 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.2106 -0.1448 -1.0124 C 0 0 0 0 0 0 5.5825 1.0840 -0.7312 C 0 0 0 0 0 0 4.3241 1.1040 -0.0992 C 0 0 0 0 0 0 3.6896 -0.1054 0.2540 C 0 0 0 0 0 0 4.3206 -1.3350 -0.0297 C 0 0 0 0 0 0 5.5793 -1.3539 -0.6616 C 0 0 0 0 0 0 2.3317 -0.0794 0.9286 C 0 0 0 0 0 0 1.1861 0.0117 -0.0927 C 0 0 0 0 0 0 -0.1202 -0.0041 0.5555 N 0 0 0 0 0 0 -0.6922 1.0504 1.1505 C 0 0 0 0 0 0 -0.1421 2.1459 1.2308 O 0 0 0 0 0 0 -2.0786 0.8415 1.7624 C 0 0 0 0 0 0 -3.1151 0.5180 0.6960 C 0 0 0 0 0 0 -3.9776 1.5273 0.2154 C 0 0 0 0 0 0 -4.9428 1.2265 -0.7656 C 0 0 0 0 0 0 -5.0510 -0.0841 -1.2697 C 0 0 0 0 0 0 -4.1915 -1.0933 -0.7936 C 0 0 0 0 0 0 -3.2262 -0.7937 0.1860 C 0 0 0 0 0 0 -2.3925 -1.7662 0.6282 F 0 0 0 0 0 0 7.1762 -0.1595 -1.4968 H 0 0 0 0 0 0 6.0656 2.0122 -0.9999 H 0 0 0 0 0 0 3.8460 2.0502 0.1127 H 0 0 0 0 0 0 3.8433 -2.2674 0.2352 H 0 0 0 0 0 0 6.0612 -2.2965 -0.8772 H 0 0 0 0 0 0 2.2195 -0.9719 1.5451 H 0 0 0 0 0 0 2.2970 0.7708 1.6119 H 0 0 0 0 0 0 1.2891 0.9160 -0.6960 H 0 0 0 0 0 0 1.2373 -0.8295 -0.7845 H 0 0 0 0 0 0 -0.6595 -0.8600 0.5175 H 0 0 0 0 0 0 -2.0339 0.0345 2.4943 H 0 0 0 0 0 0 -2.3709 1.7396 2.3076 H 0 0 0 0 0 0 -3.8988 2.5366 0.5946 H 0 0 0 0 0 0 -5.5996 2.0029 -1.1320 H 0 0 0 0 0 0 -5.7908 -0.3150 -2.0226 H 0 0 0 0 0 0 -4.2684 -2.0989 -1.1798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC03833907 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -6.19658 > 5.94465e-05 > 1 $$$$ ZINC03833908 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.7842 0.6003 1.1584 C 0 0 0 0 0 0 5.7294 -0.8058 1.2183 C 0 0 0 0 0 0 4.7959 -1.5068 0.4304 C 0 0 0 0 0 0 3.9194 -0.8040 -0.4176 C 0 0 0 0 0 0 3.9718 0.6053 -0.4829 C 0 0 0 0 0 0 4.9081 1.3047 0.3094 C 0 0 0 0 0 0 3.0317 1.3662 -1.4068 C 0 0 0 0 0 0 1.6431 1.5256 -0.7851 C 0 0 0 0 0 0 1.2110 2.6447 -0.5198 O 0 0 0 0 0 0 0.9364 0.4089 -0.5687 N 0 0 0 0 0 0 -0.3922 0.3675 0.0310 C 0 0 0 0 0 0 -1.4872 0.7466 -0.9797 C 0 0 0 0 0 0 -2.8726 0.6777 -0.3665 C 0 0 0 0 0 0 -3.3897 1.7876 0.3344 C 0 0 0 0 0 0 -4.6741 1.7248 0.9097 C 0 0 0 0 0 0 -5.4450 0.5522 0.7865 C 0 0 0 0 0 0 -4.9318 -0.5577 0.0886 C 0 0 0 0 0 0 -3.6478 -0.4955 -0.4869 C 0 0 0 0 0 0 -5.8740 -1.9945 -0.0604 Cl 0 0 0 0 0 0 3.0133 -1.4841 -1.1611 F 0 0 0 0 0 0 6.4983 1.1400 1.7645 H 0 0 0 0 0 0 6.4010 -1.3462 1.8697 H 0 0 0 0 0 0 4.7479 -2.5847 0.4757 H 0 0 0 0 0 0 4.9547 2.3840 0.2718 H 0 0 0 0 0 0 2.9444 0.8440 -2.3600 H 0 0 0 0 0 0 3.4425 2.3517 -1.6289 H 0 0 0 0 0 0 1.3838 -0.4703 -0.7969 H 0 0 0 0 0 0 -0.4276 1.0349 0.8946 H 0 0 0 0 0 0 -0.5676 -0.6396 0.4102 H 0 0 0 0 0 0 -1.4445 0.0882 -1.8482 H 0 0 0 0 0 0 -1.3209 1.7579 -1.3549 H 0 0 0 0 0 0 -2.8015 2.6898 0.4336 H 0 0 0 0 0 0 -5.0679 2.5763 1.4456 H 0 0 0 0 0 0 -6.4300 0.5018 1.2268 H 0 0 0 0 0 0 -3.2638 -1.3533 -1.0194 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 M END > ZINC03833908 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -6.34281 > 9.23368e-05 > 1 $$$$ ZINC03833896 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.7921 -1.2951 0.9283 C 0 0 0 0 0 0 -5.8624 -0.0203 1.5230 C 0 0 0 0 0 0 -5.0496 1.0249 1.0427 C 0 0 0 0 0 0 -4.1689 0.7971 -0.0314 C 0 0 0 0 0 0 -4.0962 -0.4782 -0.6323 C 0 0 0 0 0 0 -4.9117 -1.5239 -0.1473 C 0 0 0 0 0 0 -3.1521 -0.7236 -1.8005 C 0 0 0 0 0 0 -1.7175 -0.9547 -1.3222 C 0 0 0 0 0 0 -1.1685 -2.0360 -1.5188 O 0 0 0 0 0 0 -1.1036 0.0659 -0.7099 N 0 0 0 0 0 0 0.2514 0.0211 -0.1730 C 0 0 0 0 0 0 1.3095 0.1754 -1.2780 C 0 0 0 0 0 0 2.7192 0.1578 -0.7189 C 0 0 0 0 0 0 3.3800 1.3668 -0.4138 C 0 0 0 0 0 0 4.6877 1.3438 0.1099 C 0 0 0 0 0 0 5.3382 0.1147 0.3308 C 0 0 0 0 0 0 4.6808 -1.0929 0.0279 C 0 0 0 0 0 0 3.3733 -1.0722 -0.4960 C 0 0 0 0 0 0 6.9387 0.0890 0.9729 Cl 0 0 0 0 0 0 -3.3785 1.8033 -0.4780 F 0 0 0 0 0 0 -6.4132 -2.0991 1.2975 H 0 0 0 0 0 0 -6.5373 0.1553 2.3483 H 0 0 0 0 0 0 -5.0976 2.0030 1.4980 H 0 0 0 0 0 0 -4.8616 -2.5062 -0.5959 H 0 0 0 0 0 0 -3.1745 0.1276 -2.4815 H 0 0 0 0 0 0 -3.4845 -1.5894 -2.3743 H 0 0 0 0 0 0 -1.6437 0.9110 -0.5710 H 0 0 0 0 0 0 0.4029 -0.9159 0.3670 H 0 0 0 0 0 0 0.3584 0.8216 0.5596 H 0 0 0 0 0 0 1.2134 -0.6301 -2.0080 H 0 0 0 0 0 0 1.1508 1.1047 -1.8264 H 0 0 0 0 0 0 2.8893 2.3151 -0.5791 H 0 0 0 0 0 0 5.1947 2.2684 0.3433 H 0 0 0 0 0 0 5.1810 -2.0348 0.1983 H 0 0 0 0 0 0 2.8738 -2.0034 -0.7249 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03833896 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -7.90214 > 8.1821e-05 > 1 $$$$ ZINC03833909 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 7.4225 1.5292 0.5904 C 0 0 0 0 0 0 6.6975 0.3702 0.9737 O 0 0 0 0 0 0 5.4345 0.1922 0.4529 C 0 0 0 0 0 0 4.7420 -0.9710 0.8434 C 0 0 0 0 0 0 3.4460 -1.2364 0.3617 C 0 0 0 0 0 0 2.8226 -0.3344 -0.5231 C 0 0 0 0 0 0 3.5053 0.8331 -0.9199 C 0 0 0 0 0 0 4.8023 1.0963 -0.4369 C 0 0 0 0 0 0 1.4240 -0.6181 -1.0362 C 0 0 0 0 0 0 0.3438 -0.1344 -0.0548 C 0 0 0 0 0 0 -1.0004 -0.3693 -0.5691 N 0 0 0 0 0 0 -1.6337 -1.5489 -0.5451 C 0 0 0 0 0 0 -1.1149 -2.5713 -0.1040 O 0 0 0 0 0 0 -3.0519 -1.5935 -1.1171 C 0 0 0 0 0 0 -4.0090 -0.7368 -0.3009 C 0 0 0 0 0 0 -4.8622 -1.3365 0.6510 C 0 0 0 0 0 0 -5.7543 -0.5452 1.4008 C 0 0 0 0 0 0 -5.7986 0.8485 1.2020 C 0 0 0 0 0 0 -4.9481 1.4504 0.2543 C 0 0 0 0 0 0 -4.0557 0.6607 -0.4949 C 0 0 0 0 0 0 -3.2295 1.2487 -1.3939 F 0 0 0 0 0 0 7.5946 1.5537 -0.4864 H 0 0 0 0 0 0 6.9071 2.4407 0.8960 H 0 0 0 0 0 0 8.3965 1.5220 1.0795 H 0 0 0 0 0 0 5.2132 -1.6674 1.5214 H 0 0 0 0 0 0 2.9325 -2.1343 0.6754 H 0 0 0 0 0 0 3.0382 1.5335 -1.5968 H 0 0 0 0 0 0 5.2913 2.0004 -0.7648 H 0 0 0 0 0 0 1.3257 -1.6915 -1.2068 H 0 0 0 0 0 0 1.2935 -0.1410 -2.0081 H 0 0 0 0 0 0 0.4620 -0.6297 0.9113 H 0 0 0 0 0 0 0.4600 0.9341 0.1289 H 0 0 0 0 0 0 -1.5169 0.4231 -0.9301 H 0 0 0 0 0 0 -3.0362 -1.2504 -2.1520 H 0 0 0 0 0 0 -3.3998 -2.6268 -1.1376 H 0 0 0 0 0 0 -4.8320 -2.4050 0.8122 H 0 0 0 0 0 0 -6.4042 -1.0084 2.1299 H 0 0 0 0 0 0 -6.4823 1.4557 1.7774 H 0 0 0 0 0 0 -4.9760 2.5190 0.1010 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 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 M END > ZINC03833909 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -5.93457 > 0.000106944 > 1 $$$$ ZINC03832022 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 6.2111 1.0624 0.0735 C 0 0 0 0 0 0 4.8241 1.2834 0.0836 C 0 0 0 0 0 0 3.9422 0.1836 0.0221 C 0 0 0 0 0 0 4.5296 -1.0984 -0.0471 C 0 0 0 0 0 0 5.8574 -1.3217 -0.0574 N 0 0 0 0 0 0 6.6786 -0.2587 0.0020 C 0 0 0 0 0 0 2.4774 0.3661 0.0299 C 0 0 0 0 0 0 1.7626 1.5935 0.0960 C 0 0 0 0 0 0 0.4570 1.3983 0.0834 N 0 0 0 0 0 0 0.2878 0.0485 0.0093 N 0 0 0 0 0 0 1.5097 -0.5979 -0.0242 C 0 0 0 0 0 0 -1.0025 -0.5536 -0.0255 C 0 0 0 0 0 0 -1.0493 -1.8818 -0.0982 N 0 0 0 0 0 0 -2.2489 -2.4719 -0.1322 C 0 0 0 0 0 0 -3.4308 -1.7359 -0.0937 C 0 0 0 0 0 0 -3.2921 -0.3414 -0.0173 C 0 0 0 0 0 0 -2.0766 0.2263 0.0156 N 0 0 0 0 0 0 -4.5000 0.5945 0.0321 C 0 0 0 0 0 0 -4.4824 1.4265 -1.0103 F 0 0 0 0 0 0 -5.6409 -0.0986 -0.0075 F 0 0 0 0 0 0 -4.4856 1.3079 1.1591 F 0 0 0 0 0 0 6.9054 1.8880 0.1197 H 0 0 0 0 0 0 4.4500 2.2946 0.1383 H 0 0 0 0 0 0 3.9150 -1.9849 -0.0965 H 0 0 0 0 0 0 7.7383 -0.4670 -0.0078 H 0 0 0 0 0 0 2.1357 2.6059 0.1519 H 0 0 0 0 0 0 1.5628 -1.6753 -0.0830 H 0 0 0 0 0 0 -2.2643 -3.5502 -0.1912 H 0 0 0 0 0 0 -4.3990 -2.2140 -0.1213 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03832022 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -103.651 > 9.83368e-05 > 1 $$$$ ZINC03833902 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 4.8438 1.2909 0.0943 C 0 0 0 0 0 0 6.2028 0.9572 0.0789 C 0 0 0 0 0 0 6.6170 -0.3141 0.0111 N 0 0 0 0 0 0 5.6760 -1.2449 -0.0410 C 0 0 0 0 0 0 4.3646 -1.0424 -0.0327 N 0 0 0 0 0 0 3.9316 0.2278 0.0351 C 0 0 0 0 0 0 2.4704 0.4117 0.0421 C 0 0 0 0 0 0 1.7451 1.6311 0.1065 C 0 0 0 0 0 0 0.4371 1.4257 0.0929 N 0 0 0 0 0 0 0.2849 0.0715 0.0195 N 0 0 0 0 0 0 1.5150 -0.5611 -0.0123 C 0 0 0 0 0 0 -0.9982 -0.5466 -0.0164 C 0 0 0 0 0 0 -1.0299 -1.8745 -0.0882 N 0 0 0 0 0 0 -2.2223 -2.4789 -0.1231 C 0 0 0 0 0 0 -3.4125 -1.7561 -0.0864 C 0 0 0 0 0 0 -3.2897 -0.3601 -0.0108 C 0 0 0 0 0 0 -2.0807 0.2218 0.0230 N 0 0 0 0 0 0 -4.5083 0.5618 0.0366 C 0 0 0 0 0 0 -4.4987 1.3934 -1.0064 F 0 0 0 0 0 0 -5.6413 -0.1440 -0.0038 F 0 0 0 0 0 0 -4.5029 1.2763 1.1630 F 0 0 0 0 0 0 4.5300 2.3217 0.1493 H 0 0 0 0 0 0 6.9655 1.7207 0.1216 H 0 0 0 0 0 0 6.0088 -2.2706 -0.0957 H 0 0 0 0 0 0 2.1189 2.6430 0.1619 H 0 0 0 0 0 0 1.6067 -1.6356 -0.0701 H 0 0 0 0 0 0 -2.2250 -3.5573 -0.1813 H 0 0 0 0 0 0 -4.3750 -2.2454 -0.1147 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03833902 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -172.216 > 9.24701e-05 > 1 $$$$ ZINC03833904 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.4297 -1.7451 0.0803 C 0 0 0 0 0 0 2.2473 -2.4805 0.1163 C 0 0 0 0 0 0 1.0484 -1.8892 0.0843 N 0 0 0 0 0 0 1.0022 -0.5611 0.0161 C 0 0 0 0 0 0 2.0767 0.2185 -0.0224 N 0 0 0 0 0 0 3.2918 -0.3503 0.0085 C 0 0 0 0 0 0 4.5003 0.5849 -0.0378 C 0 0 0 0 0 0 4.4832 1.4135 1.0073 F 0 0 0 0 0 0 5.6409 -0.1089 -0.0006 F 0 0 0 0 0 0 4.4862 1.3022 -1.1624 F 0 0 0 0 0 0 -0.2872 0.0434 -0.0168 N 0 0 0 0 0 0 -1.5105 -0.6015 0.0146 C 0 0 0 0 0 0 -2.4742 0.3642 -0.0363 C 0 0 0 0 0 0 -1.7614 1.5914 -0.0983 C 0 0 0 0 0 0 -0.4539 1.3957 -0.0864 N 0 0 0 0 0 0 -3.9345 0.1784 -0.0289 C 0 0 0 0 0 0 -4.8484 1.2609 -0.0857 C 0 0 0 0 0 0 -6.1889 1.0772 -0.0782 N 0 0 0 0 0 0 -6.6175 -0.2040 -0.0130 C 0 0 0 0 0 0 -5.7151 -1.2890 0.0439 C 0 0 0 0 0 0 -4.3746 -1.1035 0.0363 N 0 0 0 0 0 0 4.3975 -2.2240 0.1062 H 0 0 0 0 0 0 2.2618 -3.5590 0.1717 H 0 0 0 0 0 0 -1.5846 -1.6777 0.0697 H 0 0 0 0 0 0 -2.1391 2.6024 -0.1507 H 0 0 0 0 0 0 -4.5074 2.2842 -0.1378 H 0 0 0 0 0 0 -7.6853 -0.3663 -0.0062 H 0 0 0 0 0 0 -6.0709 -2.3075 0.0957 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 M END > ZINC03833904 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -54.5514 > 7.3204e-05 > 1 $$$$ ZINC03591542 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.9108 1.4077 -0.0425 C 0 0 0 0 0 0 -5.3113 1.2562 -0.0401 C 0 0 0 0 0 0 -5.8808 -0.0287 -0.0083 C 0 0 0 0 0 0 -5.0463 -1.1597 0.0210 C 0 0 0 0 0 0 -3.6463 -1.0041 0.0184 C 0 0 0 0 0 0 -3.0554 0.2812 -0.0133 C 0 0 0 0 0 0 -1.5875 0.4415 -0.0159 C 0 0 0 0 0 0 -0.8490 1.6569 -0.0458 C 0 0 0 0 0 0 0.4545 1.4394 -0.0390 N 0 0 0 0 0 0 0.5978 0.0850 -0.0048 N 0 0 0 0 0 0 -0.6362 -0.5392 0.0097 C 0 0 0 0 0 0 1.8764 -0.5425 0.0122 C 0 0 0 0 0 0 1.8974 -1.8730 0.0457 N 0 0 0 0 0 0 3.0858 -2.4865 0.0623 C 0 0 0 0 0 0 4.2815 -1.7723 0.0455 C 0 0 0 0 0 0 4.1696 -0.3738 0.0102 C 0 0 0 0 0 0 2.9651 0.2176 -0.0058 N 0 0 0 0 0 0 5.3951 0.5399 -0.0116 C 0 0 0 0 0 0 5.3949 1.2863 -1.1170 F 0 0 0 0 0 0 5.3927 1.3410 1.0550 F 0 0 0 0 0 0 6.5225 -0.1758 0.0075 F 0 0 0 0 0 0 -7.5949 -0.2169 -0.0052 Cl 0 0 0 0 0 0 -3.5027 2.4068 -0.0672 H 0 0 0 0 0 0 -5.9505 2.1264 -0.0626 H 0 0 0 0 0 0 -5.4821 -2.1475 0.0454 H 0 0 0 0 0 0 -3.0310 -1.8907 0.0413 H 0 0 0 0 0 0 -1.2057 2.6763 -0.0718 H 0 0 0 0 0 0 -0.7119 -1.6158 0.0367 H 0 0 0 0 0 0 3.0807 -3.5661 0.0895 H 0 0 0 0 0 0 5.2404 -2.2694 0.0590 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03591542 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -73.5486 > 6.84693e-05 > 1 $$$$ ZINC03833937 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.8495 -1.6541 1.5182 C 0 0 0 0 0 0 -3.5655 -1.1913 1.1661 C 0 0 0 0 0 0 -3.4174 -0.2380 0.1276 C 0 0 0 0 0 0 -4.5666 0.2443 -0.5422 C 0 0 0 0 0 0 -5.8433 -0.2237 -0.1857 C 0 0 0 0 0 0 -5.9877 -1.1732 0.8433 C 0 0 0 0 0 0 -6.9274 0.2571 -0.8528 O 0 0 0 0 0 0 -2.1020 0.2572 -0.2572 N 0 3 0 0 0 0 -1.9453 1.2638 -0.9904 N 0 0 0 0 0 0 -0.5018 1.5025 -1.2110 C 0 0 0 0 0 0 0.1026 0.3875 -0.4031 C 0 0 0 0 0 0 -0.8743 -0.3525 0.1244 C 0 0 0 0 0 0 1.5378 0.0645 -0.3272 C 0 0 0 0 0 0 1.9828 -1.1975 -0.7752 C 0 0 0 0 0 0 3.3522 -1.5244 -0.7191 C 0 0 0 0 0 0 4.2961 -0.6019 -0.2102 C 0 0 0 0 0 0 3.8395 0.6552 0.2468 C 0 0 0 0 0 0 2.4734 0.9898 0.1947 C 0 0 0 0 0 0 1.9664 2.5201 0.8144 Cl 0 0 0 0 0 0 5.7310 -0.9460 -0.1512 N 0 3 0 0 0 0 6.0720 -2.0536 -0.5506 O 0 0 0 0 0 0 6.5052 -0.1081 0.2965 O 0 5 0 0 0 0 -4.9687 -2.3794 2.3123 H 0 0 0 0 0 0 -2.7229 -1.5772 1.7203 H 0 0 0 0 0 0 -4.4941 0.9725 -1.3386 H 0 0 0 0 0 0 -6.9664 -1.5380 1.1254 H 0 0 0 0 0 0 -7.7661 -0.0810 -0.5685 H 0 0 0 0 0 0 -0.2490 1.4147 -2.2691 H 0 0 0 0 0 0 -0.2094 2.4904 -0.8538 H 0 0 0 0 0 0 -0.8296 -1.2487 0.7235 H 0 0 0 0 0 0 1.2904 -1.9219 -1.1800 H 0 0 0 0 0 0 3.6847 -2.4914 -1.0729 H 0 0 0 0 0 0 4.5439 1.3703 0.6492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 3 8 1 20 1 22 -1 M END > ZINC03833937 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 34.8329 > 9.37475e-05 > 1 $$$$ ZINC03833900 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.9838 -1.2243 0.0100 C 0 0 0 0 0 0 -7.3520 0.0469 -0.0179 O 0 0 0 0 0 0 -5.9751 0.0879 -0.0164 C 0 0 0 0 0 0 -5.3730 1.3590 -0.0444 C 0 0 0 0 0 0 -3.9718 1.4952 -0.0450 C 0 0 0 0 0 0 -3.1302 0.3609 -0.0176 C 0 0 0 0 0 0 -3.7390 -0.9143 0.0105 C 0 0 0 0 0 0 -5.1406 -1.0546 0.0112 C 0 0 0 0 0 0 -1.6603 0.5028 -0.0182 C 0 0 0 0 0 0 -0.9071 1.7091 -0.0444 C 0 0 0 0 0 0 0.3939 1.4755 -0.0368 N 0 0 0 0 0 0 0.5201 0.1193 -0.0055 N 0 0 0 0 0 0 -0.7215 -0.4896 0.0062 C 0 0 0 0 0 0 1.7907 -0.5241 0.0114 C 0 0 0 0 0 0 1.7956 -1.8549 0.0419 N 0 0 0 0 0 0 2.9763 -2.4829 0.0583 C 0 0 0 0 0 0 4.1807 -1.7837 0.0445 C 0 0 0 0 0 0 4.0860 -0.3838 0.0123 C 0 0 0 0 0 0 2.8890 0.2224 -0.0037 N 0 0 0 0 0 0 5.3227 0.5149 -0.0060 C 0 0 0 0 0 0 5.3331 1.2638 -1.1098 F 0 0 0 0 0 0 5.3292 1.3135 1.0624 F 0 0 0 0 0 0 6.4411 -0.2147 0.0126 F 0 0 0 0 0 0 -7.7222 -1.8187 -0.8664 H 0 0 0 0 0 0 -7.7254 -1.7780 0.9137 H 0 0 0 0 0 0 -9.0652 -1.0886 0.0050 H 0 0 0 0 0 0 -5.9963 2.2409 -0.0656 H 0 0 0 0 0 0 -3.5535 2.4900 -0.0670 H 0 0 0 0 0 0 -3.1344 -1.8080 0.0320 H 0 0 0 0 0 0 -5.5502 -2.0524 0.0333 H 0 0 0 0 0 0 -1.2519 2.7326 -0.0684 H 0 0 0 0 0 0 -0.8112 -1.5651 0.0306 H 0 0 0 0 0 0 2.9578 -3.5625 0.0830 H 0 0 0 0 0 0 5.1335 -2.2925 0.0578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC03833900 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -71.4149 > 0.000119814 > 1 $$$$ ZINC03591544 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.5028 1.8766 0.7359 C 0 0 0 0 0 0 6.2486 0.7210 0.4532 C 0 0 0 0 0 0 5.5893 -0.4372 0.0045 C 0 0 0 0 0 0 4.1864 -0.4575 -0.1694 C 0 0 0 0 0 0 3.4218 0.7069 0.1381 C 0 0 0 0 0 0 4.1049 1.8643 0.5795 C 0 0 0 0 0 0 1.9493 0.7734 0.0461 C 0 0 0 0 0 0 1.1789 1.8487 -0.4723 C 0 0 0 0 0 0 -0.1168 1.6034 -0.3909 N 0 0 0 0 0 0 -0.2201 0.3671 0.1745 N 0 0 0 0 0 0 1.0306 -0.1508 0.4569 C 0 0 0 0 0 0 -1.4787 -0.2522 0.4204 C 0 0 0 0 0 0 -1.4629 -1.4286 1.0423 N 0 0 0 0 0 0 -2.6310 -2.0338 1.2818 C 0 0 0 0 0 0 -3.8444 -1.4633 0.9043 C 0 0 0 0 0 0 -3.7718 -0.2199 0.2574 C 0 0 0 0 0 0 -2.5865 0.3660 0.0275 N 0 0 0 0 0 0 -5.0205 0.5257 -0.2135 C 0 0 0 0 0 0 -4.9787 0.7097 -1.5340 F 0 0 0 0 0 0 -6.1255 -0.1663 0.0758 F 0 0 0 0 0 0 -5.1038 1.7129 0.3890 F 0 0 0 0 0 0 3.5722 -1.6979 -0.6788 N 0 3 0 0 0 0 3.9388 -2.7564 -0.1788 O 0 0 0 0 0 0 2.7552 -1.6173 -1.5897 O 0 5 0 0 0 0 6.0007 2.7719 1.0808 H 0 0 0 0 0 0 7.3224 0.7229 0.5762 H 0 0 0 0 0 0 6.1641 -1.3240 -0.2220 H 0 0 0 0 0 0 3.5487 2.7590 0.8211 H 0 0 0 0 0 0 1.5128 2.7847 -0.8969 H 0 0 0 0 0 0 1.1410 -1.1224 0.9161 H 0 0 0 0 0 0 -2.5954 -2.9887 1.7850 H 0 0 0 0 0 0 -4.7872 -1.9531 1.0989 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03591544 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -51.4802 > 6.71774e-05 > 1 $$$$ ZINC03833931 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.0407 1.4558 -0.7608 C 0 0 0 0 0 0 -2.6640 1.1562 -0.7681 C 0 0 0 0 0 0 -2.2073 -0.0884 -0.2838 C 0 0 0 0 0 0 -3.1406 -1.0223 0.2277 C 0 0 0 0 0 0 -4.5141 -0.7150 0.2307 C 0 0 0 0 0 0 -4.9814 0.5235 -0.2645 C 0 0 0 0 0 0 -6.4242 0.8385 -0.2571 N 0 3 0 0 0 0 -6.7752 1.9301 -0.6906 O 0 0 0 0 0 0 -7.1949 -0.0065 0.1835 O 0 5 0 0 0 0 -2.6251 -2.5295 0.8951 Cl 0 0 0 0 0 0 -0.7630 -0.3797 -0.3078 C 0 0 0 0 0 0 0.1819 0.4122 0.2023 C 0 0 0 0 0 0 1.4317 -0.1807 -0.1199 N 0 3 0 0 0 0 1.3250 -1.2296 -0.8025 N 0 0 0 0 0 0 -0.1070 -1.5164 -1.0458 C 0 0 0 0 0 0 2.7124 0.3924 0.2830 C 0 0 0 0 0 0 2.6839 1.5215 0.9911 N 0 0 0 0 0 0 3.8516 2.0717 1.3575 C 0 0 0 0 0 0 5.0637 1.4830 1.0052 C 0 0 0 0 0 0 5.0129 0.2993 0.2638 C 0 0 0 0 0 0 3.8307 -0.2371 -0.0820 N 0 0 0 0 0 0 6.2684 -0.4165 -0.2131 C 0 0 0 0 0 0 6.3212 -0.4024 -1.5448 F 0 0 0 0 0 0 7.3755 0.1421 0.2765 F 0 0 0 0 0 0 -4.3810 2.4096 -1.1420 H 0 0 0 0 0 0 -1.9745 1.8888 -1.1628 H 0 0 0 0 0 0 -5.2162 -1.4365 0.6254 H 0 0 0 0 0 0 0.1217 1.3355 0.7605 H 0 0 0 0 0 0 -0.3817 -2.4941 -0.6490 H 0 0 0 0 0 0 -0.3347 -1.4872 -2.1129 H 0 0 0 0 0 0 3.8140 2.9885 1.9274 H 0 0 0 0 0 0 6.0055 1.9366 1.2887 H 0 0 0 0 0 0 6.2655 -1.4597 0.1041 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 33 1 0 0 0 M CHG 3 7 1 9 -1 13 1 M END > ZINC03833931 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -52.12 > 0.000117978 > 1 $$$$ ZINC03591536 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.3205 -2.0578 -0.0281 C 0 0 0 0 0 0 -6.7936 -0.7405 0.0060 O 0 0 0 0 0 0 -5.4236 -0.5782 -0.0142 C 0 0 0 0 0 0 -4.5070 -1.6552 -0.0656 C 0 0 0 0 0 0 -3.1214 -1.4159 -0.0836 C 0 0 0 0 0 0 -2.6100 -0.1014 -0.0517 C 0 0 0 0 0 0 -3.5308 0.9690 -0.0003 C 0 0 0 0 0 0 -4.9309 0.7451 0.0190 C 0 0 0 0 0 0 -5.8670 1.7582 0.0697 O 0 0 0 0 0 0 -5.4137 3.1027 0.1045 C 0 0 0 0 0 0 -1.1537 0.1451 -0.0711 C 0 0 0 0 0 0 -0.4877 1.3958 -0.1964 C 0 0 0 0 0 0 0.8263 1.2561 -0.1764 N 0 0 0 0 0 0 1.0485 -0.0811 -0.0389 N 0 0 0 0 0 0 -0.1468 -0.7734 0.0264 C 0 0 0 0 0 0 2.3616 -0.6295 0.0229 C 0 0 0 0 0 0 2.4606 -1.9510 0.1481 N 0 0 0 0 0 0 3.6829 -2.4907 0.2083 C 0 0 0 0 0 0 4.8346 -1.7101 0.1437 C 0 0 0 0 0 0 4.6409 -0.3264 0.0119 C 0 0 0 0 0 0 3.4039 0.1905 -0.0461 N 0 0 0 0 0 0 5.8107 0.6544 -0.0714 C 0 0 0 0 0 0 5.7725 1.3216 -1.2258 F 0 0 0 0 0 0 5.7557 1.5255 0.9373 F 0 0 0 0 0 0 6.9781 0.0095 -0.0016 F 0 0 0 0 0 0 -7.0322 -2.5790 -0.9419 H 0 0 0 0 0 0 -7.0001 -2.6380 0.8381 H 0 0 0 0 0 0 -8.4091 -2.0088 -0.0068 H 0 0 0 0 0 0 -4.8421 -2.6799 -0.0929 H 0 0 0 0 0 0 -2.4537 -2.2630 -0.1264 H 0 0 0 0 0 0 -3.1448 1.9743 0.0284 H 0 0 0 0 0 0 -4.8412 3.3540 -0.7893 H 0 0 0 0 0 0 -6.2745 3.7700 0.1418 H 0 0 0 0 0 0 -4.8084 3.2967 0.9910 H 0 0 0 0 0 0 -0.9035 2.3872 -0.3019 H 0 0 0 0 0 0 -0.1602 -1.8472 0.1377 H 0 0 0 0 0 0 3.7411 -3.5643 0.3099 H 0 0 0 0 0 0 5.8210 -2.1476 0.1925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03591536 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -64.2617 > 0.000113685 > 1 $$$$ ZINC03591546 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.2371 2.1951 -0.6013 C 0 0 0 0 0 0 -5.8241 2.2750 -0.4818 O 0 0 0 0 0 0 -5.1236 1.1135 -0.2441 C 0 0 0 0 0 0 -5.7161 -0.1630 -0.1190 C 0 0 0 0 0 0 -4.9105 -1.2890 0.1275 C 0 0 0 0 0 0 -3.5089 -1.1732 0.2570 C 0 0 0 0 0 0 -2.8954 0.1045 0.1110 C 0 0 0 0 0 0 -3.7252 1.2245 -0.1279 C 0 0 0 0 0 0 -1.4368 0.3305 0.1716 C 0 0 0 0 0 0 -0.7709 1.4050 0.8205 C 0 0 0 0 0 0 0.5397 1.3274 0.6707 N 0 0 0 0 0 0 0.7571 0.2060 -0.0734 N 0 0 0 0 0 0 -0.4383 -0.4100 -0.3955 C 0 0 0 0 0 0 2.0657 -0.2187 -0.4414 C 0 0 0 0 0 0 2.1554 -1.2867 -1.2303 N 0 0 0 0 0 0 3.3728 -1.7088 -1.5880 C 0 0 0 0 0 0 4.5295 -1.0599 -1.1622 C 0 0 0 0 0 0 4.3454 0.0595 -0.3359 C 0 0 0 0 0 0 3.1128 0.4620 0.0099 N 0 0 0 0 0 0 5.5214 0.8711 0.2076 C 0 0 0 0 0 0 5.5168 0.8555 1.5414 F 0 0 0 0 0 0 6.6837 0.3633 -0.2107 F 0 0 0 0 0 0 5.4442 2.1344 -0.2134 F 0 0 0 0 0 0 -2.7385 -2.3960 0.5524 N 0 3 0 0 0 0 -3.0096 -3.4032 -0.0933 O 0 0 0 0 0 0 -1.8952 -2.3581 1.4416 O 0 5 0 0 0 0 -7.6395 3.1917 -0.7825 H 0 0 0 0 0 0 -7.6941 1.8169 0.3141 H 0 0 0 0 0 0 -7.5312 1.5637 -1.4408 H 0 0 0 0 0 0 -6.7827 -0.3055 -0.2038 H 0 0 0 0 0 0 -5.3722 -2.2605 0.2310 H 0 0 0 0 0 0 -3.2817 2.2032 -0.2437 H 0 0 0 0 0 0 -1.1895 2.2254 1.3857 H 0 0 0 0 0 0 -0.4576 -1.3119 -0.9899 H 0 0 0 0 0 0 3.4231 -2.5784 -2.2265 H 0 0 0 0 0 0 5.5121 -1.4017 -1.4525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 34 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 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03591546 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -51.0585 > 7.01415e-05 > 1 $$$$ ZINC03591540 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.9319 0.2552 -1.7417 C 0 0 0 0 0 0 6.4152 0.7134 -0.0574 S 0 0 0 0 0 0 6.6697 2.1510 0.1045 O 0 0 0 0 0 0 7.0158 -0.2577 0.8663 O 0 0 0 0 0 0 4.6460 0.4572 -0.0547 C 0 0 0 0 0 0 3.7841 1.5129 -0.3932 C 0 0 0 0 0 0 2.3951 1.2886 -0.4228 C 0 0 0 0 0 0 1.8506 0.0161 -0.1269 C 0 0 0 0 0 0 2.7380 -1.0443 0.2259 C 0 0 0 0 0 0 4.1312 -0.8145 0.2428 C 0 0 0 0 0 0 2.2592 -2.3893 0.5888 N 0 3 0 0 0 0 2.8375 -3.3449 0.0829 O 0 0 0 0 0 0 1.3385 -2.4836 1.3919 O 0 5 0 0 0 0 0.3870 -0.1419 -0.2279 C 0 0 0 0 0 0 -0.3335 -1.1768 -0.8853 C 0 0 0 0 0 0 -1.6378 -0.9851 -0.8051 N 0 0 0 0 0 0 -1.7977 0.1633 -0.0886 N 0 0 0 0 0 0 -0.5716 0.6953 0.2668 C 0 0 0 0 0 0 -3.0836 0.6948 0.2163 C 0 0 0 0 0 0 -3.1185 1.8358 0.9005 N 0 0 0 0 0 0 -4.3137 2.3549 1.2028 C 0 0 0 0 0 0 -5.5013 1.7377 0.8173 C 0 0 0 0 0 0 -5.3742 0.5407 0.0957 C 0 0 0 0 0 0 -4.1632 0.0405 -0.1944 N 0 0 0 0 0 0 -6.5896 -0.2471 -0.3939 C 0 0 0 0 0 0 -6.5898 -1.4719 0.1341 F 0 0 0 0 0 0 -7.7247 0.3603 -0.0385 F 0 0 0 0 0 0 -6.5696 -0.3459 -1.7240 F 0 0 0 0 0 0 6.4300 0.9030 -2.4567 H 0 0 0 0 0 0 8.0093 0.3902 -1.8121 H 0 0 0 0 0 0 6.6778 -0.7871 -1.9212 H 0 0 0 0 0 0 4.1927 2.4868 -0.6251 H 0 0 0 0 0 0 1.7415 2.1058 -0.6943 H 0 0 0 0 0 0 4.8098 -1.6143 0.5048 H 0 0 0 0 0 0 0.0397 -2.0408 -1.4168 H 0 0 0 0 0 0 -0.5022 1.6106 0.8361 H 0 0 0 0 0 0 -4.3206 3.2797 1.7606 H 0 0 0 0 0 0 -6.4657 2.1584 1.0620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC03591540 > 5 > CORINA 3.44 0027 09.01.2008 > 0.93 > -92.0833 > 0.000125347 > 1 $$$$ ZINC03833928 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -4.9811 -1.8244 -0.3047 C 0 0 0 0 0 0 -3.8658 -2.4778 -0.8612 C 0 0 0 0 0 0 -2.6161 -1.8287 -0.8927 C 0 0 0 0 0 0 -2.4555 -0.5293 -0.3764 C 0 0 0 0 0 0 -3.5877 0.1174 0.1819 C 0 0 0 0 0 0 -4.8434 -0.5244 0.2178 C 0 0 0 0 0 0 -3.4365 1.4165 0.6987 C 0 0 0 0 0 0 -2.1678 2.0169 0.6438 C 0 0 0 0 0 0 -1.0838 1.3053 0.0817 C 0 0 0 0 0 0 -1.2460 0.0581 -0.4213 N 0 0 0 0 0 0 0.2628 1.9748 0.0027 C 0 0 0 0 0 0 0.3439 3.2062 -0.0028 O 0 0 0 0 0 0 1.5123 1.1437 -0.0661 C 0 0 0 0 0 0 2.6364 1.6641 -0.7501 C 0 0 0 0 0 0 3.8369 0.9307 -0.8202 C 0 0 0 0 0 0 3.9140 -0.3238 -0.1947 C 0 0 0 0 0 0 2.8129 -0.8800 0.5170 C 0 0 0 0 0 0 1.6234 -0.1187 0.5713 C 0 0 0 0 0 0 3.2190 -2.1572 1.0349 C 0 0 0 0 0 0 4.5178 -2.3525 0.6418 C 0 0 0 0 0 0 4.9297 -1.2522 -0.0933 N 0 0 0 0 0 0 -5.9422 -2.3208 -0.2801 H 0 0 0 0 0 0 -3.9673 -3.4754 -1.2645 H 0 0 0 0 0 0 -1.7577 -2.3238 -1.3193 H 0 0 0 0 0 0 -5.7013 -0.0249 0.6433 H 0 0 0 0 0 0 -4.2753 1.9461 1.1257 H 0 0 0 0 0 0 -2.0155 3.0202 1.0208 H 0 0 0 0 0 0 2.5760 2.6343 -1.2258 H 0 0 0 0 0 0 4.6876 1.3333 -1.3482 H 0 0 0 0 0 0 0.7824 -0.5286 1.1100 H 0 0 0 0 0 0 2.6057 -2.8266 1.6201 H 0 0 0 0 0 0 5.1786 -3.1886 0.8289 H 0 0 0 0 0 0 5.8515 -1.1602 -0.4935 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03833928 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 26.7392 > 0.000112668 > 1 $$$$ ZINC03833920 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 4.9702 -1.7668 0.8440 C 0 0 0 0 0 0 3.9063 -2.6699 0.6598 C 0 0 0 0 0 0 2.6552 -2.2023 0.2139 C 0 0 0 0 0 0 2.4602 -0.8305 -0.0499 C 0 0 0 0 0 0 3.5325 0.0742 0.1308 C 0 0 0 0 0 0 4.7834 -0.3967 0.5799 C 0 0 0 0 0 0 3.3414 1.5506 -0.1591 C 0 0 0 0 0 0 2.1591 1.8028 -1.1038 C 0 0 0 0 0 0 0.9540 1.1129 -0.6254 N 0 0 0 0 0 0 1.0931 -0.3509 -0.5261 C 0 0 0 0 0 0 -0.1294 1.8091 -0.1997 C 0 0 0 0 0 0 -0.1189 3.0287 -0.0349 O 0 0 0 0 0 0 -1.4088 1.0604 0.0656 C 0 0 0 0 0 0 -2.0941 1.2641 1.2829 C 0 0 0 0 0 0 -3.3023 0.5876 1.5399 C 0 0 0 0 0 0 -3.8287 -0.2753 0.5647 C 0 0 0 0 0 0 -3.1799 -0.4866 -0.6865 C 0 0 0 0 0 0 -1.9685 0.2052 -0.9147 C 0 0 0 0 0 0 -3.9766 -1.4067 -1.4501 C 0 0 0 0 0 0 -5.0595 -1.7340 -0.6757 C 0 0 0 0 0 0 -4.9664 -1.0549 0.5288 N 0 0 0 0 0 0 5.9297 -2.1248 1.1878 H 0 0 0 0 0 0 4.0492 -3.7214 0.8624 H 0 0 0 0 0 0 1.8430 -2.9019 0.0782 H 0 0 0 0 0 0 5.6044 0.2910 0.7228 H 0 0 0 0 0 0 3.1768 2.0673 0.7875 H 0 0 0 0 0 0 4.2547 1.9628 -0.5897 H 0 0 0 0 0 0 2.3962 1.4111 -2.0936 H 0 0 0 0 0 0 2.0130 2.8760 -1.2388 H 0 0 0 0 0 0 0.3677 -0.7766 0.1684 H 0 0 0 0 0 0 0.8903 -0.7889 -1.5036 H 0 0 0 0 0 0 -1.6860 1.9438 2.0194 H 0 0 0 0 0 0 -3.8199 0.7410 2.4743 H 0 0 0 0 0 0 -1.4718 0.0781 -1.8643 H 0 0 0 0 0 0 -3.7541 -1.7647 -2.4446 H 0 0 0 0 0 0 -5.8890 -2.3950 -0.8902 H 0 0 0 0 0 0 -5.6520 -1.1269 1.2661 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 10 31 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 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03833920 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 23.7355 > 6.94875e-05 > 1 $$$$ ZINC03833919 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.4489 -0.4101 0.8390 C 0 0 0 0 0 0 -5.5484 0.6616 0.6064 O 0 0 0 0 0 0 -4.2390 0.3648 0.2872 C 0 0 0 0 0 0 -3.7427 -0.9567 0.1625 C 0 0 0 0 0 0 -2.3939 -1.1916 -0.1676 C 0 0 0 0 0 0 -1.5198 -0.1030 -0.3722 C 0 0 0 0 0 0 -2.0098 1.2122 -0.2519 C 0 0 0 0 0 0 -3.3663 1.4571 0.0776 C 0 0 0 0 0 0 -3.9029 2.7216 0.2105 O 0 0 0 0 0 0 -3.0511 3.8422 0.0307 C 0 0 0 0 0 0 -0.0516 -0.3218 -0.7223 C 0 0 0 0 0 0 0.3909 -1.7263 -0.6682 N 0 0 0 0 0 0 -0.6067 -2.6914 -1.1475 C 0 0 0 0 0 0 -1.8858 -2.6147 -0.3037 C 0 0 0 0 0 0 1.5556 -2.1408 -0.1100 C 0 0 0 0 0 0 1.7795 -3.3168 0.1749 O 0 0 0 0 0 0 2.6296 -1.1198 0.1572 C 0 0 0 0 0 0 3.2398 -1.0688 1.4292 C 0 0 0 0 0 0 4.2587 -0.1325 1.6913 C 0 0 0 0 0 0 4.6757 0.7352 0.6686 C 0 0 0 0 0 0 4.1025 0.6961 -0.6357 C 0 0 0 0 0 0 3.0811 -0.2531 -0.8678 C 0 0 0 0 0 0 4.7540 1.6948 -1.4372 C 0 0 0 0 0 0 5.6797 2.3089 -0.6339 C 0 0 0 0 0 0 5.6289 1.7317 0.6250 N 0 0 0 0 0 0 -6.5625 -1.0349 -0.0479 H 0 0 0 0 0 0 -6.1268 -1.0264 1.6794 H 0 0 0 0 0 0 -7.4308 -0.0061 1.0847 H 0 0 0 0 0 0 -4.3842 -1.8100 0.3158 H 0 0 0 0 0 0 -1.3211 2.0261 -0.4154 H 0 0 0 0 0 0 -3.6254 4.7563 0.1801 H 0 0 0 0 0 0 -2.2356 3.8437 0.7551 H 0 0 0 0 0 0 -2.6406 3.8728 -0.9794 H 0 0 0 0 0 0 0.5176 0.3051 -0.0348 H 0 0 0 0 0 0 0.1302 0.0635 -1.7259 H 0 0 0 0 0 0 -0.2348 -3.7173 -1.1677 H 0 0 0 0 0 0 -0.8401 -2.4425 -2.1834 H 0 0 0 0 0 0 -2.6596 -3.2425 -0.7470 H 0 0 0 0 0 0 -1.6942 -3.0076 0.6959 H 0 0 0 0 0 0 2.9205 -1.7535 2.2040 H 0 0 0 0 0 0 4.7184 -0.0922 2.6669 H 0 0 0 0 0 0 2.6491 -0.3161 -1.8548 H 0 0 0 0 0 0 4.5458 1.9107 -2.4749 H 0 0 0 0 0 0 6.3716 3.1092 -0.8620 H 0 0 0 0 0 0 6.2228 2.0097 1.3924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03833919 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 30.6409 > 9.71289e-05 > 1 $$$$ ZINC00162027 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.4268 -1.7729 0.4597 C 0 0 0 0 0 0 -5.7163 -0.6519 1.2617 C 0 0 0 0 0 0 -5.0422 0.5646 1.0387 C 0 0 0 0 0 0 -4.0814 0.6614 0.0146 C 0 0 0 0 0 0 -3.7893 -0.4587 -0.7934 C 0 0 0 0 0 0 -4.4660 -1.6769 -0.5660 C 0 0 0 0 0 0 -2.7575 -0.3534 -1.9071 C 0 0 0 0 0 0 -1.3334 -0.4833 -1.3642 C 0 0 0 0 0 0 -0.6304 -1.4333 -1.7011 O 0 0 0 0 0 0 -0.9039 0.4795 -0.5379 N 0 0 0 0 0 0 0.4154 0.5171 0.0799 C 0 0 0 0 0 0 1.4669 1.1097 -0.8716 C 0 0 0 0 0 0 2.8328 1.1131 -0.2590 C 0 0 0 0 0 0 3.5101 2.1996 0.2339 C 0 0 0 0 0 0 4.7401 1.7812 0.7161 N 0 0 0 0 0 0 4.8943 0.4204 0.5486 C 0 0 0 0 0 0 3.6915 -0.0259 -0.0721 C 0 0 0 0 0 0 3.5849 -1.4064 -0.3605 C 0 0 0 0 0 0 4.6290 -2.3006 -0.0440 C 0 0 0 0 0 0 5.8065 -1.8305 0.5695 C 0 0 0 0 0 0 5.9414 -0.4616 0.8682 C 0 0 0 0 0 0 -3.4263 1.8309 -0.1843 F 0 0 0 0 0 0 -5.9408 -2.7082 0.6315 H 0 0 0 0 0 0 -6.4526 -0.7254 2.0490 H 0 0 0 0 0 0 -5.2581 1.4257 1.6535 H 0 0 0 0 0 0 -4.2468 -2.5430 -1.1747 H 0 0 0 0 0 0 -2.8630 0.6013 -2.4231 H 0 0 0 0 0 0 -2.9312 -1.1304 -2.6524 H 0 0 0 0 0 0 -1.5625 1.2096 -0.2982 H 0 0 0 0 0 0 0.7058 -0.4894 0.3887 H 0 0 0 0 0 0 0.3574 1.1133 0.9910 H 0 0 0 0 0 0 1.1783 2.1214 -1.1580 H 0 0 0 0 0 0 1.4900 0.5309 -1.7963 H 0 0 0 0 0 0 3.2119 3.2384 0.2780 H 0 0 0 0 0 0 5.4209 2.4019 1.1269 H 0 0 0 0 0 0 2.6846 -1.7743 -0.8320 H 0 0 0 0 0 0 4.5236 -3.3516 -0.2749 H 0 0 0 0 0 0 6.6036 -2.5206 0.8092 H 0 0 0 0 0 0 6.8416 -0.0964 1.3378 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00162027 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -7.62818 > 0.000131692 > 1 $$$$ ZINC03833915 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.8787 -2.2121 -0.2280 C 0 0 0 0 0 0 2.3766 -0.9257 -0.7333 N 0 0 0 0 0 0 3.8205 -0.8996 -1.0108 C 0 0 0 0 0 0 4.6358 -0.1917 0.0295 C 0 0 0 0 0 0 4.3926 0.2493 1.3029 C 0 0 0 0 0 0 5.6011 0.8416 1.7628 C 0 0 0 0 0 0 6.4952 0.7148 0.7385 C 0 0 0 0 0 0 5.9231 0.0830 -0.3219 O 0 0 0 0 0 0 1.6337 0.2096 -0.7944 C 0 0 0 0 0 0 2.1165 1.3101 -1.0569 O 0 0 0 0 0 0 0.1548 0.1221 -0.5268 C 0 0 0 0 0 0 -0.4347 0.9923 0.4132 C 0 0 0 0 0 0 -1.8208 0.9441 0.6599 C 0 0 0 0 0 0 -2.6518 0.0389 -0.0370 C 0 0 0 0 0 0 -2.0589 -0.8112 -0.9968 C 0 0 0 0 0 0 -0.6735 -0.7661 -1.2483 C 0 0 0 0 0 0 -4.1033 -0.0101 0.2228 C 0 0 0 0 0 0 -4.8497 1.1782 0.3916 C 0 0 0 0 0 0 -6.2357 1.1344 0.6392 C 0 0 0 0 0 0 -6.8969 -0.1047 0.7226 C 0 0 0 0 0 0 -6.1682 -1.2968 0.5570 C 0 0 0 0 0 0 -4.7824 -1.2468 0.3086 C 0 0 0 0 0 0 1.4481 -2.7998 -1.0386 H 0 0 0 0 0 0 2.6764 -2.8028 0.2238 H 0 0 0 0 0 0 1.1220 -2.0856 0.5479 H 0 0 0 0 0 0 4.2094 -1.9086 -1.1484 H 0 0 0 0 0 0 3.9752 -0.4056 -1.9719 H 0 0 0 0 0 0 3.4571 0.1627 1.8357 H 0 0 0 0 0 0 5.7918 1.3048 2.7199 H 0 0 0 0 0 0 7.5272 1.0040 0.6012 H 0 0 0 0 0 0 0.1817 1.7008 0.9491 H 0 0 0 0 0 0 -2.2471 1.6097 1.3963 H 0 0 0 0 0 0 -2.6755 -1.4950 -1.5620 H 0 0 0 0 0 0 -0.2514 -1.4103 -2.0058 H 0 0 0 0 0 0 -4.3581 2.1376 0.3207 H 0 0 0 0 0 0 -6.7910 2.0528 0.7626 H 0 0 0 0 0 0 -7.9600 -0.1405 0.9126 H 0 0 0 0 0 0 -6.6709 -2.2508 0.6223 H 0 0 0 0 0 0 -4.2353 -2.1708 0.1925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 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 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03833915 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 22.0318 > 0.000124384 > 1 $$$$ ZINC03832027 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.6004 1.2582 0.1942 C 0 0 0 0 0 0 -5.6074 1.7010 1.0875 C 0 0 0 0 0 0 -4.2861 1.2280 0.9662 C 0 0 0 0 0 0 -3.9390 0.3060 -0.0481 C 0 0 0 0 0 0 -4.9470 -0.1342 -0.9371 C 0 0 0 0 0 0 -6.2684 0.3394 -0.8185 C 0 0 0 0 0 0 -2.6681 -0.1497 -0.1638 N 0 0 0 0 0 0 -1.4970 0.7119 0.0130 C 0 0 0 0 0 0 -0.4220 0.0361 0.8780 C 0 0 0 0 0 0 -0.0755 -1.2774 0.3183 N 0 0 0 0 0 0 -1.2438 -2.1613 0.2295 C 0 0 0 0 0 0 -2.3558 -1.5092 -0.6133 C 0 0 0 0 0 0 1.1621 -1.6893 -0.0480 C 0 0 0 0 0 0 1.4310 -2.8669 -0.2835 O 0 0 0 0 0 0 2.2604 -0.6680 -0.1741 C 0 0 0 0 0 0 2.1138 0.4610 -1.0131 C 0 0 0 0 0 0 3.1637 1.3908 -1.1399 C 0 0 0 0 0 0 4.3645 1.1720 -0.4438 C 0 0 0 0 0 0 4.5589 0.0311 0.3880 C 0 0 0 0 0 0 3.4856 -0.8819 0.4970 C 0 0 0 0 0 0 5.8849 0.1030 0.9366 C 0 0 0 0 0 0 6.4564 1.2501 0.4500 C 0 0 0 0 0 0 5.5429 1.8866 -0.3753 N 0 0 0 0 0 0 -7.6142 1.6207 0.2867 H 0 0 0 0 0 0 -5.8585 2.4008 1.8709 H 0 0 0 0 0 0 -3.5479 1.5661 1.6773 H 0 0 0 0 0 0 -4.7140 -0.8274 -1.7311 H 0 0 0 0 0 0 -7.0261 -0.0022 -1.5082 H 0 0 0 0 0 0 -1.7631 1.6770 0.4433 H 0 0 0 0 0 0 -1.0896 0.9342 -0.9738 H 0 0 0 0 0 0 -0.8122 -0.1158 1.8852 H 0 0 0 0 0 0 0.4326 0.6993 1.0047 H 0 0 0 0 0 0 -1.0031 -3.1373 -0.1955 H 0 0 0 0 0 0 -1.6088 -2.3565 1.2384 H 0 0 0 0 0 0 -2.0537 -1.4704 -1.6609 H 0 0 0 0 0 0 -3.2420 -2.1435 -0.5660 H 0 0 0 0 0 0 1.1959 0.6097 -1.5644 H 0 0 0 0 0 0 3.0502 2.2552 -1.7759 H 0 0 0 0 0 0 3.6063 -1.7674 1.1037 H 0 0 0 0 0 0 6.3331 -0.6183 1.6043 H 0 0 0 0 0 0 7.4426 1.6592 0.6260 H 0 0 0 0 0 0 5.7355 2.7511 -0.8591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03832027 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 29.8808 > 0.000110019 > 1 $$$$ ZINC03833923 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.4555 -1.8859 0.7613 C 0 0 0 0 0 0 -6.4724 -1.1135 -0.0845 C 0 0 0 0 0 0 -5.7765 -0.4390 -1.2751 C 0 0 0 0 0 0 -3.6601 -0.2984 -0.1136 C 0 0 2 0 0 0 -4.2838 -0.9674 1.1388 C 0 0 0 0 0 0 -2.5993 0.6710 0.1887 N 0 0 0 0 0 0 -1.5970 0.1584 1.1328 C 0 0 0 0 0 0 -0.5218 1.2197 1.4380 C 0 0 0 0 0 0 0.1293 1.6536 0.1964 N 0 0 0 0 0 0 -0.8610 2.1596 -0.7591 C 0 0 0 0 0 0 -1.9096 1.0736 -1.0475 C 0 0 0 0 0 0 1.4321 1.4799 -0.1360 C 0 0 0 0 0 0 1.8418 1.7117 -1.2737 O 0 0 0 0 0 0 2.4552 1.0249 0.9341 C 0 0 2 0 0 0 3.8948 1.5950 0.6612 C 0 0 0 0 0 0 4.7691 0.7857 -0.3390 C 0 0 0 0 0 0 4.7049 -0.6688 0.1087 C 0 0 1 0 0 0 3.2656 -1.1551 -0.0093 C 0 0 2 0 0 0 2.4445 -0.5287 1.1169 C 0 0 0 0 0 0 3.4826 -2.6357 -0.1295 C 0 0 0 0 0 0 4.7434 -2.8529 -0.5198 C 0 0 0 0 0 0 5.4923 -1.6900 -0.5604 N 0 0 0 0 0 0 -4.7243 0.4422 -0.7805 N 0 0 1 0 0 0 -5.9307 -2.2842 1.6578 H 0 0 0 0 0 0 -5.0819 -2.7394 0.1948 H 0 0 0 0 0 0 -7.2568 -1.7843 -0.4368 H 0 0 0 0 0 0 -6.9645 -0.3567 0.5287 H 0 0 0 0 0 0 -5.3604 -1.1809 -1.9586 H 0 0 0 0 0 0 -6.4996 0.1500 -1.8409 H 0 0 0 0 0 0 -3.2658 -1.0730 -0.7758 H 0 0 0 0 0 0 -4.6247 -0.2017 1.8377 H 0 0 0 0 0 0 -3.5520 -1.5771 1.6675 H 0 0 0 0 0 0 -2.0669 -0.0986 2.0814 H 0 0 0 0 0 0 -1.1386 -0.7509 0.7402 H 0 0 0 0 0 0 0.1608 0.8100 2.1786 H 0 0 0 0 0 0 -0.9842 2.0871 1.9115 H 0 0 0 0 0 0 -0.4139 2.4898 -1.6981 H 0 0 0 0 0 0 -1.3437 3.0425 -0.3379 H 0 0 0 0 0 0 -1.4340 0.2098 -1.5159 H 0 0 0 0 0 0 -2.6180 1.4723 -1.7732 H 0 0 0 0 0 0 2.1487 1.4886 1.8705 H 0 0 0 0 0 0 3.8312 2.6306 0.3233 H 0 0 0 0 0 0 4.4247 1.6387 1.6133 H 0 0 0 0 0 0 5.7959 1.1515 -0.3244 H 0 0 0 0 0 0 4.4027 0.8978 -1.3605 H 0 0 0 0 0 0 5.0221 -0.7162 1.1528 H 0 0 0 0 0 0 2.8382 -0.8622 -0.9705 H 0 0 0 0 0 0 2.8635 -0.7979 2.0869 H 0 0 0 0 0 0 1.4293 -0.9251 1.0969 H 0 0 0 0 0 0 2.7005 -3.3738 -0.0246 H 0 0 0 0 0 0 5.2214 -3.7891 -0.7748 H 0 0 0 0 0 0 6.0407 -1.4593 -1.3781 H 0 0 0 0 0 0 -4.3347 0.9861 -1.5338 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 23 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 M END > ZINC03833923 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_6_23_5_30 > 14_R_12_19_15_41 > 17_S_22_18_16_46 > 18_R_17_20_19_47 > 53.4672 > 7.00798e-05 > 1 $$$$ ZINC03832030 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.5192 0.6060 1.2475 C 0 0 0 0 0 0 -4.8708 0.9406 1.4594 C 0 0 0 0 0 0 -5.8594 0.4738 0.5746 C 0 0 0 0 0 0 -5.4954 -0.3297 -0.5209 C 0 0 0 0 0 0 -4.1438 -0.6655 -0.7311 C 0 0 0 0 0 0 -3.1397 -0.1995 0.1490 C 0 0 0 0 0 0 -1.8407 -0.5224 -0.0543 N 0 0 0 0 0 0 -0.7432 0.4259 0.1506 C 0 0 0 0 0 0 0.4152 -0.2106 0.9339 C 0 0 0 0 0 0 0.8564 -1.4442 0.2688 N 0 0 0 0 0 0 -0.2325 -2.4206 0.1441 C 0 0 0 0 0 0 -1.4250 -1.8107 -0.6164 C 0 0 0 0 0 0 2.1130 -1.7169 -0.1581 C 0 0 0 0 0 0 2.4752 -2.8457 -0.4881 O 0 0 0 0 0 0 3.1138 -0.5955 -0.2347 C 0 0 0 0 0 0 2.8440 0.5729 -0.9845 C 0 0 0 0 0 0 3.8046 1.5993 -1.0672 C 0 0 0 0 0 0 5.0404 1.4392 -0.4179 C 0 0 0 0 0 0 5.3586 0.2637 0.3226 C 0 0 0 0 0 0 4.3726 -0.7467 0.3894 C 0 0 0 0 0 0 6.6891 0.4141 0.8432 C 0 0 0 0 0 0 7.1436 1.6393 0.4291 C 0 0 0 0 0 0 6.1537 2.2492 -0.3250 N 0 0 0 0 0 0 -7.5140 0.8845 0.8331 Cl 0 0 0 0 0 0 -2.7821 0.9584 1.9527 H 0 0 0 0 0 0 -5.1506 1.5520 2.3043 H 0 0 0 0 0 0 -6.2536 -0.6863 -1.2020 H 0 0 0 0 0 0 -3.8873 -1.2713 -1.5870 H 0 0 0 0 0 0 -1.0763 1.3319 0.6561 H 0 0 0 0 0 0 -0.3900 0.7508 -0.8288 H 0 0 0 0 0 0 0.0745 -0.4686 1.9374 H 0 0 0 0 0 0 1.2122 0.5160 1.0859 H 0 0 0 0 0 0 0.0784 -3.3368 -0.3608 H 0 0 0 0 0 0 -0.5446 -2.7220 1.1446 H 0 0 0 0 0 0 -1.1616 -1.6664 -1.6654 H 0 0 0 0 0 0 -2.2489 -2.5254 -0.5961 H 0 0 0 0 0 0 1.9006 0.6783 -1.5016 H 0 0 0 0 0 0 3.5975 2.4933 -1.6350 H 0 0 0 0 0 0 4.5886 -1.6590 0.9260 H 0 0 0 0 0 0 7.2186 -0.3101 1.4450 H 0 0 0 0 0 0 8.0953 2.1209 0.6112 H 0 0 0 0 0 0 6.2559 3.1596 -0.7483 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 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03832030 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 23.7322 > 8.71771e-05 > 1 $$$$ ZINC03832029 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.8910 0.8696 1.1397 C 0 0 0 0 0 0 -5.2315 1.2623 1.3206 C 0 0 0 0 0 0 -6.2248 0.8050 0.4369 C 0 0 0 0 0 0 -5.8781 -0.0470 -0.6263 C 0 0 0 0 0 0 -4.5380 -0.4414 -0.8061 C 0 0 0 0 0 0 -3.5285 0.0144 0.0734 C 0 0 0 0 0 0 -2.2403 -0.3645 -0.1004 N 0 0 0 0 0 0 -1.1097 0.5474 0.0898 C 0 0 0 0 0 0 0.0132 -0.1073 0.9091 C 0 0 0 0 0 0 0.4149 -1.3776 0.2898 N 0 0 0 0 0 0 -0.7092 -2.3152 0.1810 C 0 0 0 0 0 0 -1.8674 -1.6853 -0.6153 C 0 0 0 0 0 0 1.6654 -1.7117 -0.1106 C 0 0 0 0 0 0 1.9880 -2.8635 -0.3994 O 0 0 0 0 0 0 2.7096 -0.6324 -0.2087 C 0 0 0 0 0 0 2.4948 0.5207 -0.9989 C 0 0 0 0 0 0 3.4953 1.5065 -1.1007 C 0 0 0 0 0 0 4.7155 1.3204 -0.4294 C 0 0 0 0 0 0 4.9786 0.1581 0.3525 C 0 0 0 0 0 0 3.9536 -0.8113 0.4375 C 0 0 0 0 0 0 6.3072 0.2743 0.8868 C 0 0 0 0 0 0 6.8139 1.4673 0.4404 C 0 0 0 0 0 0 5.8580 2.0899 -0.3466 N 0 0 0 0 0 0 -7.5123 1.1833 0.6102 F 0 0 0 0 0 0 -3.1506 1.2165 1.8440 H 0 0 0 0 0 0 -5.5018 1.9111 2.1399 H 0 0 0 0 0 0 -6.6425 -0.3947 -1.3047 H 0 0 0 0 0 0 -4.2940 -1.0843 -1.6382 H 0 0 0 0 0 0 -1.4141 1.4813 0.5616 H 0 0 0 0 0 0 -0.7317 0.8268 -0.8943 H 0 0 0 0 0 0 -0.3500 -0.3195 1.9155 H 0 0 0 0 0 0 0.8356 0.5929 1.0491 H 0 0 0 0 0 0 -0.4273 -3.2585 -0.2901 H 0 0 0 0 0 0 -1.0454 -2.5720 1.1861 H 0 0 0 0 0 0 -1.5852 -1.5852 -1.6644 H 0 0 0 0 0 0 -2.7184 -2.3670 -0.5838 H 0 0 0 0 0 0 1.5629 0.6452 -1.5323 H 0 0 0 0 0 0 3.3301 2.3889 -1.6995 H 0 0 0 0 0 0 4.1273 -1.7133 1.0059 H 0 0 0 0 0 0 6.8005 -0.4497 1.5187 H 0 0 0 0 0 0 7.7811 1.9179 0.6204 H 0 0 0 0 0 0 6.0006 2.9816 -0.7972 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 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03832029 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22.8066 > 6.64199e-05 > 1 $$$$ ZINC03832033 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.5631 1.1639 1.1078 C 0 0 0 0 0 0 4.1845 1.4509 1.0681 C 0 0 0 0 0 0 3.2835 0.5797 0.4126 C 0 0 0 0 0 0 3.7954 -0.5848 -0.2054 C 0 0 0 0 0 0 5.1736 -0.8722 -0.1685 C 0 0 0 0 0 0 6.0589 0.0012 0.4891 C 0 0 0 0 0 0 5.7785 -2.2950 -0.9339 Cl 0 0 0 0 0 0 1.9576 0.8591 0.3763 N 0 0 0 0 0 0 1.4302 2.2222 0.2879 C 0 0 0 0 0 0 0.3810 2.3447 -0.8299 C 0 0 0 0 0 0 -0.6716 1.3323 -0.6732 N 0 0 0 0 0 0 -0.1296 -0.0356 -0.6410 C 0 0 0 0 0 0 0.9168 -0.1654 0.4794 C 0 0 0 0 0 0 -1.9447 1.6781 -0.3643 C 0 0 0 0 0 0 -2.2688 2.8239 -0.0527 O 0 0 0 0 0 0 -3.0151 0.6207 -0.4139 C 0 0 0 0 0 0 -3.1893 -0.1881 -1.5612 C 0 0 0 0 0 0 -4.2152 -1.1521 -1.5993 C 0 0 0 0 0 0 -5.0763 -1.2849 -0.4970 C 0 0 0 0 0 0 -4.9487 -0.4688 0.6646 C 0 0 0 0 0 0 -3.9077 0.4870 0.6736 C 0 0 0 0 0 0 -5.9808 -0.8485 1.5890 C 0 0 0 0 0 0 -6.6942 -1.8589 0.9978 C 0 0 0 0 0 0 -6.1492 -2.1168 -0.2502 N 0 0 0 0 0 0 6.2389 1.8353 1.6168 H 0 0 0 0 0 0 3.8251 2.3404 1.5641 H 0 0 0 0 0 0 3.1420 -1.2616 -0.7335 H 0 0 0 0 0 0 7.1156 -0.2221 0.5170 H 0 0 0 0 0 0 2.2282 2.9395 0.0932 H 0 0 0 0 0 0 0.9886 2.4962 1.2475 H 0 0 0 0 0 0 0.8591 2.1945 -1.7984 H 0 0 0 0 0 0 -0.0131 3.3622 -0.8532 H 0 0 0 0 0 0 -0.8864 -0.8017 -0.4796 H 0 0 0 0 0 0 0.3263 -0.2560 -1.6067 H 0 0 0 0 0 0 1.3344 -1.1721 0.4851 H 0 0 0 0 0 0 0.4252 -0.0493 1.4467 H 0 0 0 0 0 0 -2.5350 -0.0670 -2.4136 H 0 0 0 0 0 0 -4.3446 -1.7738 -2.4719 H 0 0 0 0 0 0 -3.7949 1.1351 1.5305 H 0 0 0 0 0 0 -6.1507 -0.4113 2.5621 H 0 0 0 0 0 0 -7.5479 -2.4107 1.3685 H 0 0 0 0 0 0 -6.5081 -2.8171 -0.8820 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 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 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03832033 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 30.519 > 6.9371e-05 > 1 $$$$ ZINC03832028 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.9096 -1.2774 -2.5950 C 0 0 0 0 0 0 3.3394 -0.8014 -1.3860 O 0 0 0 0 0 0 4.1426 -0.6969 -0.2655 C 0 0 0 0 0 0 5.5171 -1.0507 -0.2714 C 0 0 0 0 0 0 6.3096 -0.8924 0.8805 C 0 0 0 0 0 0 5.7425 -0.3748 2.0567 C 0 0 0 0 0 0 4.3816 -0.0227 2.0789 C 0 0 0 0 0 0 3.5710 -0.1859 0.9335 C 0 0 0 0 0 0 2.2635 0.1603 1.0105 N 0 0 0 0 0 0 1.8186 1.4319 1.5753 C 0 0 0 0 0 0 0.8996 2.1769 0.5933 C 0 0 0 0 0 0 -0.2146 1.3183 0.1667 N 0 0 0 0 0 0 0.2462 0.0548 -0.4336 C 0 0 0 0 0 0 1.1749 -0.6934 0.5390 C 0 0 0 0 0 0 -1.4946 1.6005 0.5090 C 0 0 0 0 0 0 -1.7927 2.4852 1.3116 O 0 0 0 0 0 0 -2.6070 0.8100 -0.1270 C 0 0 0 0 0 0 -2.6884 0.6644 -1.5317 C 0 0 0 0 0 0 -3.7539 -0.0529 -2.1093 C 0 0 0 0 0 0 -4.7450 -0.6012 -1.2780 C 0 0 0 0 0 0 -4.7111 -0.4515 0.1389 C 0 0 0 0 0 0 -3.6279 0.2710 0.6883 C 0 0 0 0 0 0 -5.8644 -1.1137 0.6826 C 0 0 0 0 0 0 -6.5571 -1.6423 -0.3757 C 0 0 0 0 0 0 -5.8834 -1.3333 -1.5469 N 0 0 0 0 0 0 3.1441 -1.2892 -3.3707 H 0 0 0 0 0 0 4.7159 -0.6283 -2.9389 H 0 0 0 0 0 0 4.2829 -2.2964 -2.4860 H 0 0 0 0 0 0 5.9952 -1.4426 -1.1549 H 0 0 0 0 0 0 7.3549 -1.1651 0.8592 H 0 0 0 0 0 0 6.3469 -0.2508 2.9433 H 0 0 0 0 0 0 3.9541 0.3607 2.9932 H 0 0 0 0 0 0 2.6730 2.0656 1.8176 H 0 0 0 0 0 0 1.2918 1.2422 2.5118 H 0 0 0 0 0 0 1.4682 2.4635 -0.2920 H 0 0 0 0 0 0 0.5635 3.1129 1.0427 H 0 0 0 0 0 0 -0.5621 -0.6215 -0.7064 H 0 0 0 0 0 0 0.7804 0.2805 -1.3571 H 0 0 0 0 0 0 1.5579 -1.6026 0.0744 H 0 0 0 0 0 0 0.6023 -1.0241 1.4067 H 0 0 0 0 0 0 -1.9312 1.1049 -2.1659 H 0 0 0 0 0 0 -3.8121 -0.1698 -3.1805 H 0 0 0 0 0 0 -3.5811 0.4198 1.7573 H 0 0 0 0 0 0 -6.1236 -1.1748 1.7295 H 0 0 0 0 0 0 -7.4773 -2.2113 -0.3843 H 0 0 0 0 0 0 -6.2022 -1.6088 -2.4638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03832028 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 37.4004 > 0.000119702 > 1 $$$$ ZINC03832031 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.9633 2.3769 -1.1729 C 0 0 0 0 0 0 4.2785 1.0605 -0.4805 C 0 0 0 0 0 0 5.6199 0.6228 -0.4414 C 0 0 0 0 0 0 5.9522 -0.6095 0.1514 C 0 0 0 0 0 0 4.9424 -1.4144 0.7073 C 0 0 0 0 0 0 3.6034 -0.9834 0.6763 C 0 0 0 0 0 0 3.2589 0.2563 0.0935 C 0 0 0 0 0 0 1.9668 0.6525 0.0925 N 0 0 0 0 0 0 1.5260 1.7825 0.9082 C 0 0 0 0 0 0 0.3741 2.5437 0.2349 C 0 0 0 0 0 0 -0.7214 1.6234 -0.0961 N 0 0 0 0 0 0 -0.2813 0.5246 -0.9710 C 0 0 0 0 0 0 0.8927 -0.2421 -0.3338 C 0 0 0 0 0 0 -1.9148 1.6866 0.5424 C 0 0 0 0 0 0 -2.1119 2.4081 1.5199 O 0 0 0 0 0 0 -3.0559 0.8486 0.0309 C 0 0 0 0 0 0 -3.4397 0.8905 -1.3299 C 0 0 0 0 0 0 -4.5287 0.1210 -1.7828 C 0 0 0 0 0 0 -5.2424 -0.6687 -0.8656 C 0 0 0 0 0 0 -4.9022 -0.7145 0.5177 C 0 0 0 0 0 0 -3.8028 0.0664 0.9406 C 0 0 0 0 0 0 -5.8265 -1.5980 1.1728 C 0 0 0 0 0 0 -6.6836 -2.0642 0.2099 C 0 0 0 0 0 0 -6.3302 -1.5056 -1.0083 N 0 0 0 0 0 0 5.3467 -2.9279 1.4298 Cl 0 0 0 0 0 0 3.8884 3.1827 -0.4436 H 0 0 0 0 0 0 4.7412 2.6393 -1.8897 H 0 0 0 0 0 0 3.0222 2.3145 -1.7198 H 0 0 0 0 0 0 6.4021 1.2286 -0.8746 H 0 0 0 0 0 0 6.9800 -0.9410 0.1765 H 0 0 0 0 0 0 2.8425 -1.6077 1.1193 H 0 0 0 0 0 0 2.3544 2.4607 1.1135 H 0 0 0 0 0 0 1.1983 1.4047 1.8781 H 0 0 0 0 0 0 0.7266 3.0086 -0.6861 H 0 0 0 0 0 0 0.0535 3.3670 0.8756 H 0 0 0 0 0 0 -1.0650 -0.1961 -1.1989 H 0 0 0 0 0 0 0.0288 0.9473 -1.9271 H 0 0 0 0 0 0 1.2792 -0.9743 -1.0450 H 0 0 0 0 0 0 0.5386 -0.8034 0.5323 H 0 0 0 0 0 0 -2.8977 1.5155 -2.0263 H 0 0 0 0 0 0 -4.8180 0.1476 -2.8222 H 0 0 0 0 0 0 -3.5301 0.0698 1.9859 H 0 0 0 0 0 0 -5.8328 -1.8393 2.2257 H 0 0 0 0 0 0 -7.5179 -2.7474 0.2995 H 0 0 0 0 0 0 -6.8199 -1.6921 -1.8708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 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 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03832031 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 27.6131 > 5.1161e-05 > 1 $$$$ ZINC03832034 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.0240 -2.6330 0.1099 C 0 0 0 0 0 0 -5.0821 -1.7690 -0.2290 C 0 0 0 0 0 0 -4.8493 -0.3838 -0.3628 C 0 0 0 0 0 0 -3.5489 0.1239 -0.1610 C 0 0 0 0 0 0 -2.4777 -0.7315 0.1808 C 0 0 0 0 0 0 -2.7302 -2.1162 0.3129 C 0 0 0 0 0 0 -1.2310 -0.2372 0.3732 N 0 0 0 0 0 0 -0.9717 1.0450 1.0352 C 0 0 0 0 0 0 0.0049 1.9181 0.2303 C 0 0 0 0 0 0 1.2348 1.1654 -0.0432 N 0 0 0 0 0 0 0.9668 -0.0789 -0.7785 C 0 0 0 0 0 0 -0.0200 -0.9705 -0.0033 C 0 0 0 0 0 0 2.4531 1.6263 0.3295 C 0 0 0 0 0 0 2.6386 2.7760 0.7266 O 0 0 0 0 0 0 3.6337 0.6956 0.2602 C 0 0 0 0 0 0 3.6202 -0.5502 0.9295 C 0 0 0 0 0 0 4.7456 -1.3950 0.8769 C 0 0 0 0 0 0 5.8878 -0.9766 0.1736 C 0 0 0 0 0 0 5.9482 0.2840 -0.4889 C 0 0 0 0 0 0 4.8017 1.1076 -0.4201 C 0 0 0 0 0 0 7.2455 0.4054 -1.0940 C 0 0 0 0 0 0 7.9306 -0.7460 -0.8038 C 0 0 0 0 0 0 7.1142 -1.5701 -0.0453 N 0 0 0 0 0 0 -5.9776 0.5628 -0.7426 C 0 0 0 0 0 0 -7.1696 0.0271 -0.4766 F 0 0 0 0 0 0 -5.8701 1.7063 -0.0652 F 0 0 0 0 0 0 -5.9076 0.8276 -2.0462 F 0 0 0 0 0 0 -4.2041 -3.6928 0.2166 H 0 0 0 0 0 0 -6.0733 -2.1682 -0.3889 H 0 0 0 0 0 0 -3.3864 1.1822 -0.2963 H 0 0 0 0 0 0 -1.9366 -2.7953 0.5873 H 0 0 0 0 0 0 -1.8900 1.5987 1.2295 H 0 0 0 0 0 0 -0.5438 0.8380 2.0174 H 0 0 0 0 0 0 0.1909 2.8424 0.7801 H 0 0 0 0 0 0 -0.4473 2.2165 -0.7162 H 0 0 0 0 0 0 1.8634 -0.6422 -1.0336 H 0 0 0 0 0 0 0.5251 0.1911 -1.7386 H 0 0 0 0 0 0 0.4511 -1.3592 0.9003 H 0 0 0 0 0 0 -0.2661 -1.8328 -0.6241 H 0 0 0 0 0 0 2.7464 -0.8541 1.4888 H 0 0 0 0 0 0 4.7346 -2.3478 1.3834 H 0 0 0 0 0 0 4.8208 2.0779 -0.8946 H 0 0 0 0 0 0 7.6002 1.2504 -1.6658 H 0 0 0 0 0 0 8.9358 -1.0393 -1.0766 H 0 0 0 0 0 0 7.4000 -2.4747 0.2987 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 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 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03832034 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 29.8426 > 8.00544e-05 > 1 $$$$ ZINC03833917 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.9908 -3.3116 -0.9233 C 0 0 0 0 0 0 4.7163 -2.6742 -1.4900 C 0 0 0 0 0 0 3.9509 -1.8548 -0.4347 C 0 0 0 0 0 0 2.6859 -1.1747 -0.9787 C 0 0 0 0 0 0 2.2393 -1.4769 -2.0869 O 0 0 0 0 0 0 2.0117 -0.0874 -0.0959 C 0 0 0 0 0 0 0.6843 0.4271 -0.7341 C 0 0 0 0 0 0 -0.4758 -0.5938 -0.7168 C 0 0 0 0 0 0 -0.7157 -1.1065 0.6404 N 0 0 0 0 0 0 0.4811 -1.7204 1.2297 C 0 0 0 0 0 0 1.6285 -0.6919 1.2885 C 0 0 0 0 0 0 -1.9158 -1.1331 1.2762 C 0 0 0 0 0 0 -2.1258 -1.8225 2.2737 O 0 0 0 0 0 0 -3.0369 -0.2765 0.7523 C 0 0 0 0 0 0 -2.8613 1.1126 0.5520 C 0 0 0 0 0 0 -3.9312 1.9028 0.0894 C 0 0 0 0 0 0 -5.1786 1.3013 -0.1476 C 0 0 0 0 0 0 -5.4009 -0.0895 0.0705 C 0 0 0 0 0 0 -4.3069 -0.8560 0.5320 C 0 0 0 0 0 0 -6.7714 -0.3756 -0.2523 C 0 0 0 0 0 0 -7.3417 0.8048 -0.6532 C 0 0 0 0 0 0 -6.3849 1.8054 -0.5891 N 0 0 0 0 0 0 2.9983 1.0956 0.0248 C 0 0 0 0 0 0 3.3380 1.8427 -1.1309 C 0 0 0 0 0 0 4.2382 2.9225 -1.0605 C 0 0 0 0 0 0 4.8188 3.2758 0.1700 C 0 0 0 0 0 0 4.4987 2.5443 1.3272 C 0 0 0 0 0 0 3.5986 1.4634 1.2568 C 0 0 0 0 0 0 6.5126 -3.8841 -1.6910 H 0 0 0 0 0 0 6.6802 -2.5532 -0.5506 H 0 0 0 0 0 0 5.7621 -3.9913 -0.1019 H 0 0 0 0 0 0 4.0694 -3.4566 -1.8903 H 0 0 0 0 0 0 4.9775 -2.0331 -2.3336 H 0 0 0 0 0 0 4.6045 -1.0872 -0.0207 H 0 0 0 0 0 0 3.6625 -2.5062 0.3892 H 0 0 0 0 0 0 0.8454 0.7461 -1.7643 H 0 0 0 0 0 0 0.3622 1.3219 -0.2005 H 0 0 0 0 0 0 -0.2396 -1.4453 -1.3555 H 0 0 0 0 0 0 -1.3574 -0.1522 -1.1789 H 0 0 0 0 0 0 0.2986 -2.0953 2.2385 H 0 0 0 0 0 0 0.7617 -2.5923 0.6376 H 0 0 0 0 0 0 2.4915 -1.1446 1.7773 H 0 0 0 0 0 0 1.2996 0.1106 1.9505 H 0 0 0 0 0 0 -1.9043 1.5725 0.7556 H 0 0 0 0 0 0 -3.7953 2.9613 -0.0706 H 0 0 0 0 0 0 -4.4463 -1.9095 0.7254 H 0 0 0 0 0 0 -7.2480 -1.3427 -0.1869 H 0 0 0 0 0 0 -8.3541 1.0085 -0.9765 H 0 0 0 0 0 0 -6.5668 2.7681 -0.8308 H 0 0 0 0 0 0 2.9157 1.5865 -2.0923 H 0 0 0 0 0 0 4.4850 3.4785 -1.9536 H 0 0 0 0 0 0 5.5102 4.1044 0.2254 H 0 0 0 0 0 0 4.9461 2.8125 2.2734 H 0 0 0 0 0 0 3.3917 0.9320 2.1726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC03833917 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 51.613 > 6.17296e-05 > 1 $$$$ ZINC03833914 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6051 -2.3065 -0.3128 C 0 0 0 0 0 0 2.1222 -1.0445 -0.8599 N 0 0 0 0 0 0 3.5654 -1.0453 -1.1470 C 0 0 0 0 0 0 4.4070 -0.2212 -0.1790 C 0 0 0 0 0 0 5.3932 0.6588 -0.6733 C 0 0 0 0 0 0 6.1790 1.4166 0.2166 C 0 0 0 0 0 0 5.9860 1.2960 1.6060 C 0 0 0 0 0 0 5.0066 0.4165 2.1054 C 0 0 0 0 0 0 4.2202 -0.3411 1.2160 C 0 0 0 0 0 0 1.3936 0.0978 -0.9632 C 0 0 0 0 0 0 1.8791 1.1723 -1.3149 O 0 0 0 0 0 0 -0.0756 0.0506 -0.6386 C 0 0 0 0 0 0 -0.6102 0.9606 0.2962 C 0 0 0 0 0 0 -1.9866 0.9501 0.5960 C 0 0 0 0 0 0 -2.8622 0.0433 -0.0417 C 0 0 0 0 0 0 -2.3241 -0.8477 -0.9969 C 0 0 0 0 0 0 -0.9486 -0.8405 -1.3013 C 0 0 0 0 0 0 -4.3035 0.0338 0.2736 C 0 0 0 0 0 0 -5.0178 1.2428 0.4350 C 0 0 0 0 0 0 -6.3940 1.2368 0.7355 C 0 0 0 0 0 0 -7.0774 0.0156 0.8803 C 0 0 0 0 0 0 -6.3808 -1.1966 0.7230 C 0 0 0 0 0 0 -5.0048 -1.1845 0.4214 C 0 0 0 0 0 0 1.1300 -2.8956 -1.0971 H 0 0 0 0 0 0 2.3963 -2.9156 0.1252 H 0 0 0 0 0 0 0.8782 -2.1402 0.4838 H 0 0 0 0 0 0 3.9677 -2.0582 -1.1736 H 0 0 0 0 0 0 3.7058 -0.6569 -2.1575 H 0 0 0 0 0 0 5.5456 0.7650 -1.7376 H 0 0 0 0 0 0 6.9275 2.0940 -0.1681 H 0 0 0 0 0 0 6.5875 1.8796 2.2878 H 0 0 0 0 0 0 4.8575 0.3242 3.1713 H 0 0 0 0 0 0 3.4728 -1.0130 1.6114 H 0 0 0 0 0 0 0.0418 1.6699 0.7871 H 0 0 0 0 0 0 -2.3702 1.6462 1.3277 H 0 0 0 0 0 0 -2.9759 -1.5340 -1.5176 H 0 0 0 0 0 0 -0.5687 -1.5155 -2.0541 H 0 0 0 0 0 0 -4.5090 2.1886 0.3175 H 0 0 0 0 0 0 -6.9246 2.1705 0.8525 H 0 0 0 0 0 0 -8.1330 0.0089 1.1110 H 0 0 0 0 0 0 -6.9006 -2.1370 0.8353 H 0 0 0 0 0 0 -4.4819 -2.1234 0.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 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 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03833914 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 31.0993 > 8.24536e-05 > 1 $$$$ ZINC03833913 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.7808 1.3971 -1.8492 C 0 0 0 0 0 0 -6.5650 0.2389 -0.8636 C 0 0 0 0 0 0 -7.0110 -1.0890 -1.4939 C 0 0 0 0 0 0 -5.1008 0.1705 -0.3914 C 0 0 0 0 0 0 -4.4788 1.2846 0.4810 C 0 0 1 0 0 0 -5.0348 0.4574 1.6554 C 0 0 0 0 0 0 -4.6685 -0.7502 0.7723 C 0 0 2 0 0 0 -3.1846 -1.1502 0.7574 C 0 0 0 0 0 0 -2.2810 0.0998 0.9417 C 0 0 0 0 0 0 -2.9479 1.3888 0.3917 C 0 0 0 0 0 0 -0.9454 -0.0941 0.3858 N 0 0 0 0 0 0 0.0351 -0.7885 0.9764 C 0 0 0 0 0 0 -0.1061 -1.3429 2.0637 O 0 0 0 0 0 0 1.3650 -0.8721 0.2248 C 0 0 0 0 0 0 2.5818 -0.9387 1.1641 C 0 0 0 0 0 0 3.8729 -0.9736 0.4035 C 0 0 0 0 0 0 4.5800 -2.0969 0.0582 C 0 0 0 0 0 0 5.7122 -1.7182 -0.6451 N 0 0 0 0 0 0 5.7710 -0.3462 -0.7741 C 0 0 0 0 0 0 4.6102 0.1499 -0.1117 C 0 0 0 0 0 0 4.4246 1.5521 -0.0957 C 0 0 0 0 0 0 5.3513 2.4191 -0.7116 C 0 0 0 0 0 0 6.4888 1.8994 -1.3595 C 0 0 0 0 0 0 6.7011 0.5084 -1.3914 C 0 0 0 0 0 0 -6.5407 2.3576 -1.3937 H 0 0 0 0 0 0 -6.1561 1.2852 -2.7359 H 0 0 0 0 0 0 -7.8191 1.4464 -2.1782 H 0 0 0 0 0 0 -7.2259 0.4209 -0.0165 H 0 0 0 0 0 0 -6.9355 -1.9120 -0.7835 H 0 0 0 0 0 0 -8.0495 -1.0405 -1.8226 H 0 0 0 0 0 0 -6.3994 -1.3423 -2.3604 H 0 0 0 0 0 0 -4.4607 -0.0144 -1.2562 H 0 0 0 0 0 0 -4.9836 2.2437 0.3643 H 0 0 0 0 0 0 -4.4741 0.5370 2.5876 H 0 0 0 0 0 0 -6.1021 0.5834 1.8455 H 0 0 0 0 0 0 -5.3406 -1.5966 0.9145 H 0 0 0 0 0 0 -2.9538 -1.6480 -0.1850 H 0 0 0 0 0 0 -2.9697 -1.8775 1.5418 H 0 0 0 0 0 0 -2.1746 0.2515 2.0185 H 0 0 0 0 0 0 -2.5863 2.2567 0.9446 H 0 0 0 0 0 0 -2.6619 1.5513 -0.6479 H 0 0 0 0 0 0 -0.7515 0.3229 -0.5106 H 0 0 0 0 0 0 1.3412 -1.7554 -0.4137 H 0 0 0 0 0 0 1.4638 -0.0081 -0.4333 H 0 0 0 0 0 0 2.5715 -0.0813 1.8385 H 0 0 0 0 0 0 2.5036 -1.8178 1.8057 H 0 0 0 0 0 0 4.3620 -3.1371 0.2608 H 0 0 0 0 0 0 6.3926 -2.3721 -1.0017 H 0 0 0 0 0 0 3.5578 1.9587 0.4021 H 0 0 0 0 0 0 5.1898 3.4879 -0.6844 H 0 0 0 0 0 0 7.1972 2.5679 -1.8289 H 0 0 0 0 0 0 7.5716 0.1048 -1.8851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 M END > ZINC03833913 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_10_6_33 > 7_R_4_8_6_36 > 15.3358 > 0.000128343 > 1 $$$$ ZINC03833921 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.9453 -2.5016 0.0808 C 0 0 0 0 0 0 6.1665 -1.2495 -0.5228 C 0 0 0 0 0 0 5.3590 -0.1481 -0.1797 C 0 0 0 0 0 0 4.3233 -0.2986 0.7687 C 0 0 0 0 0 0 4.1110 -1.5543 1.3795 C 0 0 0 0 0 0 4.9202 -2.6532 1.0333 C 0 0 0 0 0 0 3.4400 0.8826 1.1209 C 0 0 0 0 0 0 1.8074 2.4684 0.1689 C 0 0 0 0 0 0 0.7525 2.6945 -0.9272 C 0 0 0 0 0 0 -0.2550 1.6312 -0.8669 N 0 0 0 0 0 0 0.3296 0.3037 -1.0942 C 0 0 0 0 0 0 1.4037 0.0206 -0.0235 C 0 0 0 0 0 0 -1.4435 1.8415 -0.2495 C 0 0 0 0 0 0 -1.6495 2.8453 0.4269 O 0 0 0 0 0 0 -2.5075 0.7862 -0.3576 C 0 0 0 0 0 0 -2.8646 0.2345 -1.6107 C 0 0 0 0 0 0 -3.8780 -0.7395 -1.6915 C 0 0 0 0 0 0 -4.5489 -1.1371 -0.5225 C 0 0 0 0 0 0 -4.2358 -0.5823 0.7523 C 0 0 0 0 0 0 -3.2100 0.3890 0.8029 C 0 0 0 0 0 0 -5.1023 -1.1872 1.7249 C 0 0 0 0 0 0 -5.9014 -2.0732 1.0500 C 0 0 0 0 0 0 -5.5655 -2.0409 -0.2942 N 0 0 0 0 0 0 2.4155 1.1136 0.0712 N 0 3 0 0 0 0 6.5704 -3.3453 -0.1791 H 0 0 0 0 0 0 6.9649 -1.1371 -1.2440 H 0 0 0 0 0 0 5.5576 0.8065 -0.6465 H 0 0 0 0 0 0 3.3351 -1.6913 2.1202 H 0 0 0 0 0 0 4.7628 -3.6151 1.5025 H 0 0 0 0 0 0 4.0813 1.7602 1.2238 H 0 0 0 0 0 0 2.9674 0.7313 2.0936 H 0 0 0 0 0 0 2.5824 3.2331 0.0906 H 0 0 0 0 0 0 1.3439 2.5931 1.1504 H 0 0 0 0 0 0 1.2157 2.6893 -1.9151 H 0 0 0 0 0 0 0.3083 3.6881 -0.8256 H 0 0 0 0 0 0 -0.4023 -0.5042 -1.0748 H 0 0 0 0 0 0 0.7657 0.2757 -2.0941 H 0 0 0 0 0 0 1.8898 -0.9284 -0.2556 H 0 0 0 0 0 0 0.9196 -0.1084 0.9469 H 0 0 0 0 0 0 -2.3716 0.5611 -2.5160 H 0 0 0 0 0 0 -4.1552 -1.1634 -2.6455 H 0 0 0 0 0 0 -2.9762 0.8456 1.7537 H 0 0 0 0 0 0 -5.1182 -0.9735 2.7839 H 0 0 0 0 0 0 -6.6871 -2.7186 1.4222 H 0 0 0 0 0 0 -6.0338 -2.5974 -0.9954 H 0 0 0 0 0 0 2.9249 1.0933 -0.8015 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 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 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 24 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M CHG 1 24 1 M END > ZINC03833921 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 55.826 > 7.5175e-05 > 1 $$$$ ZINC03833929 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.1813 0.2320 1.1619 C 0 0 0 0 0 0 6.2096 1.1049 0.7543 C 0 0 0 0 0 0 6.1552 1.7144 -0.5113 C 0 0 0 0 0 0 5.0723 1.4496 -1.3684 C 0 0 0 0 0 0 4.0425 0.5764 -0.9629 C 0 0 0 0 0 0 4.0836 -0.0436 0.3116 C 0 0 0 0 0 0 3.0196 -0.9804 0.7929 C 0 0 0 0 0 0 3.0759 -1.5305 1.8929 O 0 0 0 0 0 0 1.8032 -1.2462 -0.1178 C 0 0 0 0 0 0 0.7879 -0.0870 -0.0521 C 0 0 0 0 0 0 -0.4347 -0.3677 -0.9437 C 0 0 0 0 0 0 -1.0672 -1.6499 -0.5859 N 0 0 0 0 0 0 -0.1465 -2.7945 -0.6781 C 0 0 0 0 0 0 1.0880 -2.5732 0.2159 C 0 0 0 0 0 0 -2.3876 -1.8254 -0.3192 C 0 0 0 0 0 0 -2.9321 -2.9285 -0.3416 O 0 0 0 0 0 0 -3.2242 -0.6225 0.0251 C 0 0 0 0 0 0 -2.8413 0.2584 1.0632 C 0 0 0 0 0 0 -3.6514 1.3628 1.3902 C 0 0 0 0 0 0 -4.8536 1.5653 0.6916 C 0 0 0 0 0 0 -5.2858 0.6829 -0.3408 C 0 0 0 0 0 0 -4.4493 -0.4142 -0.6479 C 0 0 0 0 0 0 -6.5462 1.1630 -0.8359 C 0 0 0 0 0 0 -6.8497 2.2944 -0.1239 C 0 0 0 0 0 0 -5.8339 2.5315 0.7887 N 0 0 0 0 0 0 7.1413 2.5534 -0.9044 F 0 0 0 0 0 0 5.2410 -0.2281 2.1391 H 0 0 0 0 0 0 7.0426 1.3088 1.4109 H 0 0 0 0 0 0 5.0365 1.9208 -2.3397 H 0 0 0 0 0 0 3.2305 0.4030 -1.6518 H 0 0 0 0 0 0 2.1703 -1.3405 -1.1386 H 0 0 0 0 0 0 0.4617 0.0589 0.9791 H 0 0 0 0 0 0 1.2511 0.8520 -0.3568 H 0 0 0 0 0 0 -0.1176 -0.4328 -1.9854 H 0 0 0 0 0 0 -1.1178 0.4805 -0.9154 H 0 0 0 0 0 0 0.1547 -2.9195 -1.7188 H 0 0 0 0 0 0 -0.6217 -3.7341 -0.3892 H 0 0 0 0 0 0 1.7794 -3.4097 0.1039 H 0 0 0 0 0 0 0.7724 -2.5786 1.2611 H 0 0 0 0 0 0 -1.9266 0.0829 1.6123 H 0 0 0 0 0 0 -3.3572 2.0380 2.1791 H 0 0 0 0 0 0 -4.7572 -1.1140 -1.4111 H 0 0 0 0 0 0 -7.1328 0.7075 -1.6203 H 0 0 0 0 0 0 -7.7110 2.9455 -0.1951 H 0 0 0 0 0 0 -5.8345 3.3061 1.4357 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03833929 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 51.2027 > 6.78614e-05 > 1 $$$$ ZINC03833925 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.8100 -0.2219 1.2808 C 0 0 0 0 0 0 5.8907 0.6120 0.9316 C 0 0 0 0 0 0 5.8914 1.2831 -0.3042 C 0 0 0 0 0 0 4.8106 1.1183 -1.1893 C 0 0 0 0 0 0 3.7289 0.2841 -0.8416 C 0 0 0 0 0 0 3.7144 -0.3967 0.4019 C 0 0 0 0 0 0 2.5935 -1.2960 0.8215 C 0 0 0 0 0 0 2.6014 -1.9008 1.8939 O 0 0 0 0 0 0 1.3800 -1.4504 -0.1183 C 0 0 0 0 0 0 0.4286 -0.2411 -0.0114 C 0 0 0 0 0 0 -0.7921 -0.4109 -0.9330 C 0 0 0 0 0 0 -1.4999 -1.6716 -0.6466 N 0 0 0 0 0 0 -0.6417 -2.8599 -0.7807 C 0 0 0 0 0 0 0.5877 -2.7500 0.1406 C 0 0 0 0 0 0 -2.8322 -1.7860 -0.4077 C 0 0 0 0 0 0 -3.4358 -2.8549 -0.4911 O 0 0 0 0 0 0 -3.6074 -0.5562 -0.0178 C 0 0 0 0 0 0 -3.1946 0.2519 1.0670 C 0 0 0 0 0 0 -3.9485 1.3828 1.4353 C 0 0 0 0 0 0 -5.1257 1.6846 0.7301 C 0 0 0 0 0 0 -5.5879 0.8775 -0.3499 C 0 0 0 0 0 0 -4.8076 -0.2485 -0.6975 C 0 0 0 0 0 0 -6.8115 1.4498 -0.8392 C 0 0 0 0 0 0 -7.0647 2.5613 -0.0779 C 0 0 0 0 0 0 -6.0531 2.6981 0.8596 N 0 0 0 0 0 0 7.2122 2.3049 -0.7339 Cl 0 0 0 0 0 0 4.8275 -0.7305 2.2354 H 0 0 0 0 0 0 6.7205 0.7369 1.6120 H 0 0 0 0 0 0 4.8143 1.6349 -2.1382 H 0 0 0 0 0 0 2.9209 0.1877 -1.5500 H 0 0 0 0 0 0 1.7586 -1.5165 -1.1371 H 0 0 0 0 0 0 0.0934 -0.1264 1.0209 H 0 0 0 0 0 0 0.9476 0.6841 -0.2636 H 0 0 0 0 0 0 -0.4613 -0.4441 -1.9719 H 0 0 0 0 0 0 -1.4281 0.4715 -0.8735 H 0 0 0 0 0 0 -0.3302 -2.9519 -1.8217 H 0 0 0 0 0 0 -1.1725 -3.7843 -0.5444 H 0 0 0 0 0 0 1.2340 -3.6174 -0.0017 H 0 0 0 0 0 0 0.2545 -2.7874 1.1797 H 0 0 0 0 0 0 -2.3004 0.0000 1.6201 H 0 0 0 0 0 0 -3.6312 2.0024 2.2600 H 0 0 0 0 0 0 -5.1404 -0.8931 -1.4979 H 0 0 0 0 0 0 -7.4087 1.0652 -1.6531 H 0 0 0 0 0 0 -7.8877 3.2618 -0.1299 H 0 0 0 0 0 0 -6.0223 3.4399 1.5432 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03833925 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 51.4018 > 7.86221e-05 > 1 $$$$ ZINC03815670 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -7.5306 0.3617 -0.0175 C 0 0 0 0 0 0 -7.3125 -1.0325 0.0152 C 0 0 0 0 0 0 -5.9988 -1.5501 0.0286 C 0 0 0 0 0 0 -4.8889 -0.6809 0.0094 C 0 0 0 0 0 0 -5.1331 0.7209 -0.0235 C 0 0 0 0 0 0 -6.4360 1.2497 -0.0371 C 0 0 0 0 0 0 -3.8659 1.2749 -0.0352 N 0 0 0 0 0 0 -2.9762 0.2630 -0.0107 C 0 0 0 0 0 0 -3.5318 -0.9501 0.0170 N 0 0 0 0 0 0 -1.5331 0.4443 -0.0136 C 0 0 0 0 0 0 -0.7993 1.6599 -0.0412 C 0 0 0 0 0 0 0.5057 1.4440 -0.0349 N 0 0 0 0 0 0 0.6479 0.0867 -0.0031 N 0 0 0 0 0 0 -0.5868 -0.5377 0.0103 C 0 0 0 0 0 0 1.9265 -0.5414 0.0128 C 0 0 0 0 0 0 1.9496 -1.8710 0.0438 N 0 0 0 0 0 0 3.1375 -2.4844 0.0593 C 0 0 0 0 0 0 4.3327 -1.7690 0.0438 C 0 0 0 0 0 0 4.2192 -0.3706 0.0111 C 0 0 0 0 0 0 3.0143 0.2205 -0.0039 N 0 0 0 0 0 0 5.4440 0.5440 -0.0091 C 0 0 0 0 0 0 5.4429 1.2928 -1.1130 F 0 0 0 0 0 0 5.4408 1.3434 1.0588 F 0 0 0 0 0 0 6.5724 -0.1702 0.0087 F 0 0 0 0 0 0 -8.5415 0.7475 -0.0275 H 0 0 0 0 0 0 -8.1562 -1.7090 0.0302 H 0 0 0 0 0 0 -5.8255 -2.6144 0.0536 H 0 0 0 0 0 0 -6.6007 2.3159 -0.0621 H 0 0 0 0 0 0 -3.6247 2.2503 -0.0577 H 0 0 0 0 0 0 -1.1641 2.6761 -0.0652 H 0 0 0 0 0 0 -0.6863 -1.6129 0.0352 H 0 0 0 0 0 0 3.1328 -3.5641 0.0844 H 0 0 0 0 0 0 5.2918 -2.2656 0.0563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC03815670 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -82.3555 > 4.73961e-05 > 1 $$$$ ZINC03833911 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.3797 3.0455 0.8074 C 0 0 0 0 0 0 6.5456 3.0166 0.0180 C 0 0 0 0 0 0 6.9523 1.8114 -0.5841 C 0 0 0 0 0 0 6.1865 0.6487 -0.3882 C 0 0 0 0 0 0 5.0023 0.6456 0.4061 C 0 0 0 0 0 0 4.6190 1.8727 0.9972 C 0 0 0 0 0 0 4.4635 -0.6900 0.4026 C 0 0 0 0 0 0 5.3048 -1.4478 -0.3719 C 0 0 0 0 0 0 6.3320 -0.6457 -0.8412 N 0 0 0 0 0 0 3.2283 -1.1766 1.0968 C 0 0 0 0 0 0 2.0875 -1.4655 0.1100 C 0 0 0 0 0 0 0.7994 -1.9293 0.8118 C 0 0 0 0 0 0 -0.3195 -2.2376 -0.1834 C 0 0 0 0 0 0 -0.1157 -2.9899 -1.1325 O 0 0 0 0 0 0 -1.5049 -1.6598 0.0351 N 0 0 0 0 0 0 -2.6671 -1.8522 -0.8201 C 0 0 0 0 0 0 -3.8337 -1.0075 -0.3456 C 0 0 0 0 0 0 -3.7038 0.3304 -0.1745 C 0 0 0 0 0 0 -4.8938 1.1342 0.3041 C 0 0 2 0 0 0 -6.1518 0.6075 -0.3581 C 0 0 1 0 0 0 -6.2695 -0.8724 -0.0710 C 0 0 0 0 0 0 -5.1432 -1.6194 -0.0811 C 0 0 0 0 0 0 -7.0669 1.4949 0.2255 O 0 0 0 0 0 0 -6.3800 2.7171 0.1329 C 0 0 0 0 0 0 -5.0105 2.4795 -0.0734 O 0 0 0 0 0 0 5.0664 3.9715 1.2692 H 0 0 0 0 0 0 7.1252 3.9180 -0.1251 H 0 0 0 0 0 0 7.8441 1.7832 -1.1910 H 0 0 0 0 0 0 3.7268 1.9061 1.6025 H 0 0 0 0 0 0 5.2461 -2.4975 -0.6270 H 0 0 0 0 0 0 7.0731 -0.9805 -1.4380 H 0 0 0 0 0 0 2.8995 -0.4390 1.8295 H 0 0 0 0 0 0 3.4575 -2.0788 1.6651 H 0 0 0 0 0 0 2.4093 -2.2253 -0.6045 H 0 0 0 0 0 0 1.8782 -0.5685 -0.4751 H 0 0 0 0 0 0 0.4709 -1.1715 1.5236 H 0 0 0 0 0 0 0.9952 -2.8361 1.3847 H 0 0 0 0 0 0 -1.6102 -1.0549 0.8339 H 0 0 0 0 0 0 -2.4207 -1.5781 -1.8478 H 0 0 0 0 0 0 -2.9429 -2.9083 -0.8300 H 0 0 0 0 0 0 -2.7742 0.8493 -0.3554 H 0 0 0 0 0 0 -4.9442 1.0541 1.3933 H 0 0 0 0 0 0 -6.1350 0.7508 -1.4418 H 0 0 0 0 0 0 -7.2467 -1.2934 0.1127 H 0 0 0 0 0 0 -5.2076 -2.6795 0.1198 H 0 0 0 0 0 0 -6.7690 3.3024 -0.7023 H 0 0 0 0 0 0 -6.5284 3.2806 1.0557 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 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 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03833911 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 19_R_25_20_18_42 > 20_R_23_19_21_43 > 10.8084 > 0.000112668 > 1 $$$$ ZINC03833932 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.4511 0.0017 0.7744 C 0 0 0 0 0 0 7.2119 0.7038 1.3353 C 0 0 0 0 0 0 6.0537 0.1717 0.7111 O 0 0 0 0 0 0 4.8415 0.6460 1.0422 C 0 0 0 0 0 0 4.6533 1.5273 1.8807 O 0 0 0 0 0 0 3.7383 -0.0063 0.2931 C 0 0 0 0 0 0 2.4851 0.4280 0.5913 C 0 0 0 0 0 0 1.2672 -0.0870 0.0397 N 0 3 0 0 0 0 1.1633 -1.0406 -0.7681 N 0 0 0 0 0 0 -0.2612 -1.2688 -1.0950 C 0 0 0 0 0 0 -0.9236 -0.2257 -0.2382 C 0 0 0 0 0 0 0.0148 0.4755 0.4001 C 0 0 0 0 0 0 -2.3648 0.0781 -0.2142 C 0 0 0 0 0 0 -2.8001 1.3704 -0.5773 C 0 0 0 0 0 0 -4.1743 1.6813 -0.5693 C 0 0 0 0 0 0 -5.1333 0.7118 -0.1935 C 0 0 0 0 0 0 -4.6871 -0.5762 0.1800 C 0 0 0 0 0 0 -3.3163 -0.8952 0.1752 C 0 0 0 0 0 0 -2.8262 -2.4691 0.6903 Cl 0 0 0 0 0 0 -6.5734 1.0387 -0.1855 N 0 3 0 0 0 0 -6.9058 2.1731 -0.5099 O 0 0 0 0 0 0 -7.3606 0.1601 0.1468 O 0 5 0 0 0 0 4.0988 -1.0216 -0.6940 C 0 0 0 0 0 0 3.9709 -0.8905 -2.0288 C 0 0 0 0 0 0 3.4507 0.3266 -2.7712 C 0 0 0 0 0 0 8.4165 -1.0712 0.9643 H 0 0 0 0 0 0 8.5352 0.1512 -0.3023 H 0 0 0 0 0 0 9.3587 0.3917 1.2358 H 0 0 0 0 0 0 7.2734 1.7777 1.1519 H 0 0 0 0 0 0 7.1533 0.5579 2.4150 H 0 0 0 0 0 0 2.3177 1.2216 1.3070 H 0 0 0 0 0 0 -0.5634 -2.2835 -0.8347 H 0 0 0 0 0 0 -0.4503 -1.0992 -2.1564 H 0 0 0 0 0 0 -0.0619 1.3169 1.0739 H 0 0 0 0 0 0 -2.0956 2.1321 -0.8797 H 0 0 0 0 0 0 -4.4987 2.6726 -0.8573 H 0 0 0 0 0 0 -5.4037 -1.3281 0.4811 H 0 0 0 0 0 0 4.5111 -1.9516 -0.3232 H 0 0 0 0 0 0 4.2716 -1.7189 -2.6582 H 0 0 0 0 0 0 3.2413 1.1714 -2.1165 H 0 0 0 0 0 0 4.1984 0.6540 -3.4954 H 0 0 0 0 0 0 2.5447 0.0762 -3.3238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M CHG 3 8 1 20 1 22 -1 M END > ZINC03833932 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 17.1804 > 5.79503e-05 > 1 $$$$ ZINC03832023 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 7.4806 0.8699 0.0167 C 0 0 0 0 0 0 6.6373 1.9956 0.0612 C 0 0 0 0 0 0 5.2390 1.8253 0.0552 C 0 0 0 0 0 0 4.6593 0.5428 0.0053 C 0 0 0 0 0 0 5.5221 -0.5826 -0.0392 C 0 0 0 0 0 0 6.9236 -0.4220 -0.0336 C 0 0 0 0 0 0 4.9519 -1.8675 -0.0892 C 0 0 0 0 0 0 3.5513 -1.9848 -0.0931 C 0 0 0 0 0 0 2.7652 -0.8167 -0.0471 C 0 0 0 0 0 0 3.3167 0.4146 0.0009 N 0 0 0 0 0 0 1.2921 -0.8500 -0.0477 C 0 0 0 0 0 0 0.4452 -1.9900 -0.0919 C 0 0 0 0 0 0 -0.8347 -1.6527 -0.0781 N 0 0 0 0 0 0 -0.8482 -0.2894 -0.0247 N 0 0 0 0 0 0 0.4397 0.2152 -0.0056 C 0 0 0 0 0 0 -2.0615 0.4562 0.0050 C 0 0 0 0 0 0 -1.9594 1.7819 0.0568 N 0 0 0 0 0 0 -3.0843 2.5038 0.0856 C 0 0 0 0 0 0 -4.3417 1.9048 0.0628 C 0 0 0 0 0 0 -4.3606 0.5026 0.0079 C 0 0 0 0 0 0 -3.2168 -0.1988 -0.0201 N 0 0 0 0 0 0 -5.6660 -0.2922 -0.0226 C 0 0 0 0 0 0 -5.7368 -1.1050 1.0327 F 0 0 0 0 0 0 -6.7219 0.5250 0.0099 F 0 0 0 0 0 0 -5.7378 -1.0200 -1.1381 F 0 0 0 0 0 0 8.5549 0.9985 0.0213 H 0 0 0 0 0 0 7.0610 2.9890 0.0999 H 0 0 0 0 0 0 4.5878 2.6844 0.0891 H 0 0 0 0 0 0 7.5735 -1.2839 -0.0676 H 0 0 0 0 0 0 5.5744 -2.7490 -0.1240 H 0 0 0 0 0 0 3.0943 -2.9626 -0.1312 H 0 0 0 0 0 0 0.7116 -3.0359 -0.1330 H 0 0 0 0 0 0 0.6385 1.2758 0.0358 H 0 0 0 0 0 0 -2.9778 3.5777 0.1276 H 0 0 0 0 0 0 -5.2497 2.4892 0.0861 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03832023 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -95.8547 > 7.79619e-05 > 1 $$$$ ZINC03833901 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 7.4936 0.7800 0.0116 C 0 0 0 0 0 0 6.7002 1.9410 0.0371 C 0 0 0 0 0 0 5.2964 1.8290 0.0337 C 0 0 0 0 0 0 4.6678 0.5674 0.0051 C 0 0 0 0 0 0 5.4753 -0.6139 -0.0208 C 0 0 0 0 0 0 6.8789 -0.4867 -0.0171 C 0 0 0 0 0 0 4.9119 -1.8449 -0.0487 N 0 0 0 0 0 0 3.5625 -1.9049 -0.0508 C 0 0 0 0 0 0 2.7560 -0.7436 -0.0253 C 0 0 0 0 0 0 3.3152 0.4896 0.0026 N 0 0 0 0 0 0 1.2846 -0.7892 -0.0272 C 0 0 0 0 0 0 0.4552 -1.9424 -0.0535 C 0 0 0 0 0 0 -0.8271 -1.6202 -0.0471 N 0 0 0 0 0 0 -0.8609 -0.2567 -0.0166 N 0 0 0 0 0 0 0.4194 0.2665 -0.0041 C 0 0 0 0 0 0 -2.0851 0.4715 -0.0011 C 0 0 0 0 0 0 -2.0017 1.7991 0.0287 N 0 0 0 0 0 0 -3.1372 2.5051 0.0438 C 0 0 0 0 0 0 -4.3857 1.8876 0.0292 C 0 0 0 0 0 0 -4.3844 0.4845 -0.0021 C 0 0 0 0 0 0 -3.2306 -0.2006 -0.0168 N 0 0 0 0 0 0 -5.6783 -0.3295 -0.0211 C 0 0 0 0 0 0 -5.7375 -1.0768 -1.1244 F 0 0 0 0 0 0 -5.7388 -1.1254 1.0476 F 0 0 0 0 0 0 -6.7458 0.4729 -0.0038 F 0 0 0 0 0 0 8.5725 0.8589 0.0140 H 0 0 0 0 0 0 7.1663 2.9170 0.0592 H 0 0 0 0 0 0 4.6833 2.7168 0.0532 H 0 0 0 0 0 0 7.4829 -1.3809 -0.0367 H 0 0 0 0 0 0 3.1285 -2.8936 -0.0732 H 0 0 0 0 0 0 0.7323 -2.9864 -0.0767 H 0 0 0 0 0 0 0.5988 1.3313 0.0198 H 0 0 0 0 0 0 -3.0464 3.5810 0.0679 H 0 0 0 0 0 0 -5.3022 2.4591 0.0415 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03833901 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -42.8371 > 6.9815e-05 > 1 $$$$ ZINC03832025 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -4.7168 2.5036 0.8289 C 0 0 0 0 0 0 -6.0594 2.0897 0.8042 C 0 0 0 0 0 0 -6.3765 0.7789 0.4038 C 0 0 0 0 0 0 -5.3751 -0.1334 0.0185 C 0 0 0 0 0 0 -4.0164 0.2940 0.0287 C 0 0 0 0 0 0 -3.6994 1.6098 0.4460 C 0 0 0 0 0 0 -3.0086 -0.6244 -0.3668 C 0 0 0 0 0 0 -3.4167 -1.9244 -0.7211 C 0 0 0 0 0 0 -4.7804 -2.2518 -0.6968 C 0 0 0 0 0 0 -5.7374 -1.3800 -0.3412 N 0 0 0 0 0 0 -1.5732 -0.2941 -0.4242 C 0 0 0 0 0 0 -0.9550 0.7656 -1.1407 C 0 0 0 0 0 0 0.3573 0.7603 -0.9760 N 0 0 0 0 0 0 0.6200 -0.3084 -0.1697 N 0 0 0 0 0 0 -0.5475 -0.9680 0.1706 C 0 0 0 0 0 0 1.9440 -0.6492 0.2299 C 0 0 0 0 0 0 2.0881 -1.7408 0.9775 N 0 0 0 0 0 0 3.3214 -2.0829 1.3660 C 0 0 0 0 0 0 4.4386 -1.3315 1.0093 C 0 0 0 0 0 0 4.1980 -0.1961 0.2202 C 0 0 0 0 0 0 2.9507 0.1258 -0.1560 N 0 0 0 0 0 0 5.3264 0.7234 -0.2474 C 0 0 0 0 0 0 5.1361 1.9597 0.2160 F 0 0 0 0 0 0 6.5087 0.2894 0.1966 F 0 0 0 0 0 0 5.3701 0.7597 -1.5800 F 0 0 0 0 0 0 -4.4660 3.5075 1.1454 H 0 0 0 0 0 0 -6.8443 2.7723 1.0976 H 0 0 0 0 0 0 -7.4043 0.4514 0.3904 H 0 0 0 0 0 0 -2.6764 1.9493 0.4909 H 0 0 0 0 0 0 -2.6958 -2.6671 -1.0310 H 0 0 0 0 0 0 -5.1129 -3.2411 -0.9761 H 0 0 0 0 0 0 -1.4105 1.5255 -1.7595 H 0 0 0 0 0 0 -0.5394 -1.8434 0.8028 H 0 0 0 0 0 0 3.4165 -2.9718 1.9719 H 0 0 0 0 0 0 5.4340 -1.6092 1.3237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03832025 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > -89.0053 > 8.45092e-05 > 1 $$$$ ZINC03832026 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.6541 1.8619 1.9540 C 0 0 0 0 0 0 7.6002 2.2829 0.9996 C 0 0 0 0 0 0 7.6206 1.6861 -0.2747 C 0 0 0 0 0 0 6.6932 0.6740 -0.5782 C 0 0 0 0 0 0 5.7239 0.2254 0.3666 C 0 0 0 0 0 0 5.7282 0.8454 1.6385 C 0 0 0 0 0 0 4.9373 -0.8087 -0.2547 C 0 0 0 0 0 0 5.4289 -0.9617 -1.5263 C 0 0 0 0 0 0 6.4767 -0.0757 -1.7152 N 0 0 0 0 0 0 3.8007 -1.5762 0.3482 C 0 0 0 0 0 0 2.4479 -1.1782 -0.2606 C 0 0 0 0 0 0 1.2663 -1.9312 0.3756 C 0 0 0 0 0 0 -0.0736 -1.5463 -0.2555 C 0 0 0 0 0 0 -0.1917 -1.5770 -1.4779 O 0 0 0 0 0 0 -1.0557 -1.2150 0.6011 N 0 0 0 0 0 0 -2.3918 -0.8097 0.3310 C 0 0 0 0 0 0 -2.8328 -0.3310 -0.9246 C 0 0 0 0 0 0 -4.1707 0.0685 -1.1055 C 0 0 0 0 0 0 -5.0980 0.0083 -0.0406 C 0 0 0 0 0 0 -4.6481 -0.4605 1.2144 C 0 0 0 0 0 0 -3.3110 -0.8611 1.3985 C 0 0 0 0 0 0 -6.3859 0.3935 -0.2172 N 0 0 0 0 0 0 -7.3907 0.5080 0.8358 C 0 0 0 0 0 0 -8.5896 1.2247 0.2171 C 0 0 0 0 0 0 -8.4980 0.8442 -1.2530 C 0 0 0 0 0 0 -6.9922 0.7563 -1.4950 C 0 0 0 0 0 0 6.6377 2.3210 2.9328 H 0 0 0 0 0 0 8.3076 3.0627 1.2457 H 0 0 0 0 0 0 8.3425 2.0052 -1.0105 H 0 0 0 0 0 0 5.0070 0.5316 2.3766 H 0 0 0 0 0 0 5.1079 -1.6325 -2.3121 H 0 0 0 0 0 0 6.9947 0.0002 -2.5775 H 0 0 0 0 0 0 3.7769 -1.4179 1.4267 H 0 0 0 0 0 0 3.9646 -2.6454 0.2079 H 0 0 0 0 0 0 2.4658 -1.3651 -1.3359 H 0 0 0 0 0 0 2.2992 -0.1036 -0.1423 H 0 0 0 0 0 0 1.2460 -1.7452 1.4498 H 0 0 0 0 0 0 1.3991 -3.0056 0.2446 H 0 0 0 0 0 0 -0.8187 -1.3001 1.5755 H 0 0 0 0 0 0 -2.1626 -0.2512 -1.7667 H 0 0 0 0 0 0 -4.4655 0.4295 -2.0783 H 0 0 0 0 0 0 -5.3224 -0.5255 2.0539 H 0 0 0 0 0 0 -3.0045 -1.2156 2.3711 H 0 0 0 0 0 0 -7.6730 -0.4929 1.1659 H 0 0 0 0 0 0 -7.0115 1.0563 1.6994 H 0 0 0 0 0 0 -8.4689 2.3034 0.3258 H 0 0 0 0 0 0 -9.5372 0.9423 0.6766 H 0 0 0 0 0 0 -8.9935 1.5559 -1.9138 H 0 0 0 0 0 0 -8.9525 -0.1352 -1.4088 H 0 0 0 0 0 0 -6.5990 1.7237 -1.8115 H 0 0 0 0 0 0 -6.7638 0.0266 -2.2733 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC03832026 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > 11.8676 > 6.72846e-05 > 1 $$$$ ZINC03833918 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.1116 0.4940 0.0668 C 0 0 0 0 0 0 -7.3906 1.1494 1.0826 C 0 0 0 0 0 0 -6.0352 1.4769 0.8871 C 0 0 0 0 0 0 -5.3953 1.1455 -0.3277 C 0 0 0 0 0 0 -6.1251 0.4970 -1.3484 C 0 0 0 0 0 0 -7.4801 0.1706 -1.1487 C 0 0 0 0 0 0 -3.9300 1.4789 -0.5283 C 0 0 0 0 0 0 -1.6742 1.0060 0.3598 C 0 0 0 0 0 0 -0.7936 -0.0029 1.1198 C 0 0 0 0 0 0 -0.8344 -1.3179 0.4641 N 0 0 0 0 0 0 -2.1993 -1.8498 0.3460 C 0 0 0 0 0 0 -3.1018 -0.8646 -0.4178 C 0 0 0 0 0 0 0.2408 -2.0300 0.0372 C 0 0 0 0 0 0 0.1449 -3.1893 -0.3523 O 0 0 0 0 0 0 1.5856 -1.3629 0.0206 C 0 0 0 0 0 0 2.6504 -1.9179 0.7587 C 0 0 0 0 0 0 3.9214 -1.3114 0.7384 C 0 0 0 0 0 0 4.1614 -0.1512 -0.0308 C 0 0 0 0 0 0 3.0961 0.3828 -0.7893 C 0 0 0 0 0 0 1.8223 -0.2188 -0.7736 C 0 0 0 0 0 0 5.4955 0.4784 -0.0536 C 0 0 0 0 0 0 6.6664 -0.3098 -0.1286 C 0 0 0 0 0 0 7.9418 0.2876 -0.1513 C 0 0 0 0 0 0 8.0640 1.6880 -0.0982 C 0 0 0 0 0 0 6.9085 2.4869 -0.0232 C 0 0 0 0 0 0 5.6354 1.8843 -0.0019 C 0 0 0 0 0 0 -3.0610 0.5013 0.1748 N 0 3 0 0 0 0 -9.1543 0.2480 0.2161 H 0 0 0 0 0 0 -7.8863 1.4064 2.0092 H 0 0 0 0 0 0 -5.5072 1.9924 1.6772 H 0 0 0 0 0 0 -5.6631 0.2464 -2.2934 H 0 0 0 0 0 0 -8.0427 -0.3229 -1.9299 H 0 0 0 0 0 0 -3.7617 2.4849 -0.1387 H 0 0 0 0 0 0 -3.6873 1.5161 -1.5923 H 0 0 0 0 0 0 -1.6922 1.9518 0.9048 H 0 0 0 0 0 0 -1.2304 1.2164 -0.6156 H 0 0 0 0 0 0 -1.1602 -0.1244 2.1407 H 0 0 0 0 0 0 0.2127 0.3995 1.2378 H 0 0 0 0 0 0 -2.2351 -2.8185 -0.1581 H 0 0 0 0 0 0 -2.5908 -2.0329 1.3480 H 0 0 0 0 0 0 -4.1221 -1.2516 -0.4164 H 0 0 0 0 0 0 -2.7879 -0.8194 -1.4627 H 0 0 0 0 0 0 2.4966 -2.8146 1.3435 H 0 0 0 0 0 0 4.7218 -1.7451 1.3215 H 0 0 0 0 0 0 3.2679 1.2507 -1.4101 H 0 0 0 0 0 0 1.0377 0.1935 -1.3895 H 0 0 0 0 0 0 6.5919 -1.3864 -0.1801 H 0 0 0 0 0 0 8.8268 -0.3295 -0.2119 H 0 0 0 0 0 0 9.0422 2.1476 -0.1153 H 0 0 0 0 0 0 7.0002 3.5627 0.0197 H 0 0 0 0 0 0 4.7603 2.5132 0.0645 H 0 0 0 0 0 0 -3.4623 0.4123 1.0985 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 27 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 M CHG 1 27 1 M END > ZINC03833918 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > 69.6836 > 8.50249e-05 > 1 $$$$ ZINC03833910 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.6771 -1.6092 -0.0849 C 0 0 0 0 0 0 -7.3674 -1.7795 0.4365 O 0 0 0 0 0 0 -6.4638 -0.7497 0.2853 C 0 0 0 0 0 0 -5.1698 -0.9671 0.7954 C 0 0 0 0 0 0 -4.1758 0.0254 0.6899 C 0 0 0 0 0 0 -4.4802 1.2504 0.0646 C 0 0 0 0 0 0 -5.7655 1.4958 -0.4548 C 0 0 0 0 0 0 -6.7572 0.4886 -0.3405 C 0 0 0 0 0 0 -5.9670 2.7237 -1.0477 O 0 0 0 0 0 0 -7.2428 3.0018 -1.6054 C 0 0 0 0 0 0 -2.7850 -0.2259 1.2395 C 0 0 0 0 0 0 -1.8566 -0.8562 0.1920 C 0 0 0 0 0 0 -0.5274 -1.0897 0.7430 N 0 0 0 0 0 0 0.4808 -1.6167 0.0399 C 0 0 0 0 0 0 0.3628 -1.9536 -1.1349 O 0 0 0 0 0 0 1.8157 -1.7960 0.7637 C 0 0 0 0 0 0 2.9897 -1.1940 -0.0276 C 0 0 0 0 0 0 4.3414 -1.3945 0.6737 C 0 0 0 0 0 0 5.4702 -0.7692 -0.0876 C 0 0 0 0 0 0 5.9683 -1.2013 -1.2907 C 0 0 0 0 0 0 7.0052 -0.3677 -1.6762 N 0 0 0 0 0 0 7.2079 0.6243 -0.7399 C 0 0 0 0 0 0 6.2412 0.3898 0.2819 C 0 0 0 0 0 0 6.2331 1.2834 1.3790 C 0 0 0 0 0 0 7.1446 2.3574 1.4550 C 0 0 0 0 0 0 8.0884 2.5626 0.4300 C 0 0 0 0 0 0 8.1209 1.6914 -0.6747 C 0 0 0 0 0 0 -8.6591 -1.4503 -1.1639 H 0 0 0 0 0 0 -9.2595 -2.5106 0.1053 H 0 0 0 0 0 0 -9.1923 -0.7767 0.3962 H 0 0 0 0 0 0 -4.9450 -1.9117 1.2695 H 0 0 0 0 0 0 -3.7234 2.0164 -0.0252 H 0 0 0 0 0 0 -7.7438 0.6659 -0.7334 H 0 0 0 0 0 0 -7.4927 2.2975 -2.4001 H 0 0 0 0 0 0 -8.0235 2.9820 -0.8440 H 0 0 0 0 0 0 -7.2341 4.0005 -2.0418 H 0 0 0 0 0 0 -2.8632 -0.8741 2.1135 H 0 0 0 0 0 0 -2.3694 0.7193 1.5921 H 0 0 0 0 0 0 -1.7765 -0.2044 -0.6803 H 0 0 0 0 0 0 -2.2727 -1.8024 -0.1595 H 0 0 0 0 0 0 -0.3577 -0.8327 1.7021 H 0 0 0 0 0 0 1.9754 -2.8650 0.9075 H 0 0 0 0 0 0 1.7687 -1.3479 1.7565 H 0 0 0 0 0 0 3.0274 -1.6404 -1.0229 H 0 0 0 0 0 0 2.8147 -0.1278 -0.1801 H 0 0 0 0 0 0 4.2959 -0.9768 1.6799 H 0 0 0 0 0 0 4.5319 -2.4606 0.8025 H 0 0 0 0 0 0 5.6587 -2.0379 -1.9028 H 0 0 0 0 0 0 7.5249 -0.4835 -2.5329 H 0 0 0 0 0 0 5.5136 1.1361 2.1690 H 0 0 0 0 0 0 7.1189 3.0270 2.3034 H 0 0 0 0 0 0 8.7847 3.3873 0.4922 H 0 0 0 0 0 0 8.8411 1.8439 -1.4636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC03833910 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 1.22234 > 8.16127e-05 > 1 $$$$ ZINC03833927 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.5720 1.2768 -0.2424 C 0 0 0 0 0 0 5.5813 0.3759 -0.6529 C 0 0 0 0 0 0 5.5647 -0.9187 -0.1119 C 0 0 0 0 0 0 4.6043 -1.3109 0.7955 C 0 0 0 0 0 0 3.5919 -0.4386 1.2231 C 0 0 0 0 0 0 3.5753 0.8732 0.6871 C 0 0 0 0 0 0 2.4880 1.8461 1.1016 C 0 0 0 0 0 0 0.5670 3.1379 0.2492 C 0 0 0 0 0 0 -0.5309 3.2160 -0.8248 C 0 0 0 0 0 0 -1.3169 1.9786 -0.8150 N 0 0 0 0 0 0 -0.4951 0.8006 -1.1195 C 0 0 0 0 0 0 0.6329 0.6719 -0.0747 C 0 0 0 0 0 0 -2.5121 1.9258 -0.1771 C 0 0 0 0 0 0 -2.8919 2.8350 0.5555 O 0 0 0 0 0 0 -3.3582 0.6943 -0.3347 C 0 0 0 0 0 0 -3.6274 0.1515 -1.6133 C 0 0 0 0 0 0 -4.4386 -0.9922 -1.7395 C 0 0 0 0 0 0 -4.9997 -1.5717 -0.5888 C 0 0 0 0 0 0 -4.7738 -1.0354 0.7122 C 0 0 0 0 0 0 -3.9506 0.1097 0.8079 C 0 0 0 0 0 0 -5.4911 -1.8449 1.6570 C 0 0 0 0 0 0 -6.1198 -2.8303 0.9407 C 0 0 0 0 0 0 -5.8215 -2.6636 -0.4024 N 0 0 0 0 0 0 4.8178 -2.5998 1.1567 O 0 0 0 0 0 0 5.9675 -3.0101 0.4581 C 0 0 0 0 0 0 6.4136 -1.9489 -0.3482 O 0 0 0 0 0 0 1.4206 1.9313 0.0721 N 0 3 0 0 0 0 4.5852 2.2804 -0.6443 H 0 0 0 0 0 0 6.3500 0.6667 -1.3553 H 0 0 0 0 0 0 2.8605 -0.7799 1.9420 H 0 0 0 0 0 0 2.9519 2.8239 1.2467 H 0 0 0 0 0 0 2.0675 1.5598 2.0679 H 0 0 0 0 0 0 1.1804 4.0398 0.2077 H 0 0 0 0 0 0 0.1057 3.1195 1.2395 H 0 0 0 0 0 0 -0.0931 3.3510 -1.8151 H 0 0 0 0 0 0 -1.1539 4.1000 -0.6654 H 0 0 0 0 0 0 -1.0598 -0.1318 -1.1383 H 0 0 0 0 0 0 -0.0804 0.9086 -2.1231 H 0 0 0 0 0 0 1.2853 -0.1538 -0.3629 H 0 0 0 0 0 0 0.1998 0.4020 0.8909 H 0 0 0 0 0 0 -3.2225 0.6134 -2.5033 H 0 0 0 0 0 0 -4.6481 -1.4103 -2.7131 H 0 0 0 0 0 0 -3.7899 0.5515 1.7807 H 0 0 0 0 0 0 -5.5274 -1.6945 2.7263 H 0 0 0 0 0 0 -6.7613 -3.6326 1.2832 H 0 0 0 0 0 0 -6.1883 -3.2616 -1.1294 H 0 0 0 0 0 0 6.7502 -3.2844 1.1673 H 0 0 0 0 0 0 5.7336 -3.8739 -0.1661 H 0 0 0 0 0 0 1.9070 2.0563 -0.8049 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 27 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 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 27 49 1 0 0 0 M CHG 1 27 1 M END > ZINC03833927 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > 66.1783 > 0.000106076 > 1 $$$$ ZINC03833922 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 6.2205 -2.4421 -0.1085 C 0 0 0 0 0 0 5.8090 -1.9509 -1.3607 C 0 0 0 0 0 0 4.6826 -1.1116 -1.4538 C 0 0 0 0 0 0 3.9569 -0.7545 -0.2945 C 0 0 0 0 0 0 4.3800 -1.2527 0.9623 C 0 0 0 0 0 0 5.5069 -2.0921 1.0521 C 0 0 0 0 0 0 2.7214 0.1359 -0.4287 C 0 0 0 0 0 0 2.9968 1.5888 -0.0393 C 0 0 0 0 0 0 3.4481 1.9353 1.2566 C 0 0 0 0 0 0 3.6630 3.2841 1.5990 C 0 0 0 0 0 0 3.4293 4.2985 0.6531 C 0 0 0 0 0 0 2.9841 3.9646 -0.6386 C 0 0 0 0 0 0 2.7690 2.6168 -0.9839 C 0 0 0 0 0 0 1.1871 -1.8138 -0.2146 C 0 0 0 0 0 0 -0.0262 -2.4037 0.5238 C 0 0 0 0 0 0 -1.1692 -1.4879 0.4378 N 0 0 0 0 0 0 -0.8681 -0.1621 0.9908 C 0 0 0 0 0 0 0.3357 0.4645 0.2647 C 0 0 0 0 0 0 -2.3608 -1.8864 -0.0761 C 0 0 0 0 0 0 -2.5882 -3.0536 -0.3758 O 0 0 0 0 0 0 -3.4286 -0.8547 -0.2986 C 0 0 0 0 0 0 -3.2254 0.2261 -1.1882 C 0 0 0 0 0 0 -4.2467 1.1734 -1.3934 C 0 0 0 0 0 0 -5.4751 1.0193 -0.7272 C 0 0 0 0 0 0 -5.7237 -0.0727 0.1544 C 0 0 0 0 0 0 -4.6778 -1.0044 0.3438 C 0 0 0 0 0 0 -7.0628 0.0575 0.6560 C 0 0 0 0 0 0 -7.5913 1.1895 0.0920 C 0 0 0 0 0 0 -6.6375 1.7622 -0.7346 N 0 0 0 0 0 0 1.5258 -0.4387 0.2595 N 0 3 0 0 0 0 7.0893 -3.0826 -0.0383 H 0 0 0 0 0 0 6.3654 -2.2159 -2.2497 H 0 0 0 0 0 0 4.3939 -0.7412 -2.4279 H 0 0 0 0 0 0 3.8600 -1.0068 1.8754 H 0 0 0 0 0 0 5.8339 -2.4679 2.0123 H 0 0 0 0 0 0 2.4674 0.1480 -1.4907 H 0 0 0 0 0 0 3.6466 1.1867 2.0074 H 0 0 0 0 0 0 4.0167 3.5462 2.5872 H 0 0 0 0 0 0 3.6017 5.3337 0.9154 H 0 0 0 0 0 0 2.8160 4.7474 -1.3661 H 0 0 0 0 0 0 2.4343 2.3902 -1.9867 H 0 0 0 0 0 0 0.9779 -1.7867 -1.2860 H 0 0 0 0 0 0 2.0299 -2.4945 -0.0851 H 0 0 0 0 0 0 -0.2431 -3.3914 0.1098 H 0 0 0 0 0 0 0.2073 -2.5776 1.5755 H 0 0 0 0 0 0 -1.7137 0.5259 0.9684 H 0 0 0 0 0 0 -0.6437 -0.2818 2.0522 H 0 0 0 0 0 0 0.5641 1.4119 0.7554 H 0 0 0 0 0 0 0.0589 0.7062 -0.7633 H 0 0 0 0 0 0 -2.2966 0.3240 -1.7298 H 0 0 0 0 0 0 -4.1039 1.9995 -2.0739 H 0 0 0 0 0 0 -4.8498 -1.8543 0.9888 H 0 0 0 0 0 0 -7.5530 -0.6170 1.3435 H 0 0 0 0 0 0 -8.5746 1.6268 0.2119 H 0 0 0 0 0 0 -6.8058 2.5999 -1.2732 H 0 0 0 0 0 0 1.8082 -0.5316 1.2234 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 30 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 30 1 M END > ZINC03833922 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > 64.8109 > 0.000111375 > 1 $$$$ ZINC03833947 3D Structure written by MMmdl. 54 59 0 0 1 0 999 V2000 -3.6344 3.6304 -1.0776 C 0 0 0 0 0 0 -2.4328 3.6714 -0.3327 C 0 0 0 0 0 0 -2.0317 2.5644 0.4463 C 0 0 0 0 0 0 -2.8518 1.4182 0.4506 C 0 0 0 0 0 0 -4.0538 1.3896 -0.2673 C 0 0 0 0 0 0 -4.4613 2.4870 -1.0451 C 0 0 0 0 0 0 -4.7134 0.1177 -0.0098 C 0 0 0 0 0 0 -5.9432 -0.3850 -0.4681 C 0 0 0 0 0 0 -6.3568 -1.6580 -0.0191 C 0 0 0 0 0 0 -5.5545 -2.4025 0.8772 C 0 0 0 0 0 0 -4.3197 -1.8903 1.3319 C 0 0 0 0 0 0 -3.9120 -0.6256 0.8641 C 0 0 0 0 0 0 -2.6178 0.1036 1.1906 C 0 0 1 0 0 0 -0.1683 -0.3250 1.3222 C 0 0 0 0 0 0 0.9654 -1.2605 0.8656 C 0 0 0 0 0 0 1.0506 -1.2895 -0.6024 N 0 0 0 0 0 0 -0.2082 -1.6950 -1.2435 C 0 0 0 0 0 0 -1.3533 -0.7624 -0.8125 C 0 0 0 0 0 0 2.1616 -1.0242 -1.3358 C 0 0 0 0 0 0 2.2257 -1.2537 -2.5387 O 0 0 0 0 0 0 3.3440 -0.4080 -0.6459 C 0 0 0 0 0 0 3.2458 0.8594 -0.0257 C 0 0 0 0 0 0 4.3708 1.4265 0.6031 C 0 0 0 0 0 0 5.5941 0.7339 0.5848 C 0 0 0 0 0 0 5.7350 -0.5323 -0.0543 C 0 0 0 0 0 0 4.5872 -1.0782 -0.6726 C 0 0 0 0 0 0 7.0980 -0.9577 0.0987 C 0 0 0 0 0 0 7.7445 0.0228 0.8053 C 0 0 0 0 0 0 6.8406 1.0329 1.0947 N 0 0 0 0 0 0 -1.4581 -0.6774 0.6736 N 0 3 0 0 0 0 -3.9316 4.4889 -1.6645 H 0 0 0 0 0 0 -1.8243 4.5655 -0.3572 H 0 0 0 0 0 0 -1.1206 2.6211 1.0228 H 0 0 0 0 0 0 -5.3916 2.4654 -1.5956 H 0 0 0 0 0 0 -6.5657 0.1910 -1.1388 H 0 0 0 0 0 0 -7.3031 -2.0612 -0.3538 H 0 0 0 0 0 0 -5.8993 -3.3691 1.2195 H 0 0 0 0 0 0 -3.7232 -2.4647 2.0261 H 0 0 0 0 0 0 -2.5615 0.2704 2.2678 H 0 0 0 0 0 0 0.0985 0.7043 1.0814 H 0 0 0 0 0 0 -0.2679 -0.3781 2.4078 H 0 0 0 0 0 0 1.8980 -0.9773 1.3545 H 0 0 0 0 0 0 0.7747 -2.2781 1.2107 H 0 0 0 0 0 0 -0.1473 -1.6910 -2.3344 H 0 0 0 0 0 0 -0.4255 -2.7286 -0.9696 H 0 0 0 0 0 0 -2.2892 -1.1216 -1.2442 H 0 0 0 0 0 0 -1.1772 0.2283 -1.2363 H 0 0 0 0 0 0 2.3170 1.4097 -0.0473 H 0 0 0 0 0 0 4.3090 2.3966 1.0734 H 0 0 0 0 0 0 4.6738 -2.0255 -1.1854 H 0 0 0 0 0 0 7.5241 -1.8757 -0.2802 H 0 0 0 0 0 0 8.7796 0.0807 1.1180 H 0 0 0 0 0 0 7.0944 1.8734 1.5939 H 0 0 0 0 0 0 -1.6617 -1.6199 0.9722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 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 13 30 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 30 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M CHG 1 30 1 M END > ZINC03833947 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > 13_ANR_4_12_30_39 > 74.4709 > 5.03478e-05 > 1 $$$$ ZINC03833899 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 -6.4801 3.6287 -0.3031 C 0 0 0 0 0 0 -5.5917 2.7374 -0.9645 O 0 0 0 0 0 0 -4.9269 1.8010 -0.2071 C 0 0 0 0 0 0 -5.0064 1.7130 1.2114 C 0 0 0 0 0 0 -4.2919 0.7206 1.9182 C 0 0 0 0 0 0 -3.4909 -0.1753 1.1916 C 0 0 0 0 0 0 -3.4004 -0.0875 -0.2000 C 0 0 0 0 0 0 -4.1179 0.8872 -0.9163 C 0 0 0 0 0 0 -2.4564 -1.1331 -0.7694 C 0 0 2 0 0 0 -2.0911 -1.8892 0.5058 C 0 0 0 0 0 0 -2.6760 -1.2978 1.6329 C 0 0 0 0 0 0 -2.4551 -1.8144 2.9211 C 0 0 0 0 0 0 -1.6354 -2.9557 3.0547 C 0 0 0 0 0 0 -1.0623 -3.5681 1.9158 C 0 0 0 0 0 0 -1.2901 -3.0425 0.6254 C 0 0 0 0 0 0 -0.6057 -1.3183 -2.4215 C 0 0 0 0 0 0 0.5087 -0.5438 -3.1464 C 0 0 0 0 0 0 1.4307 0.0263 -2.1587 N 0 0 0 0 0 0 0.7607 0.9803 -1.2654 C 0 0 0 0 0 0 -0.3658 0.2555 -0.5013 C 0 0 0 0 0 0 2.5847 -0.6142 -1.8482 C 0 0 0 0 0 0 2.8165 -1.7528 -2.2456 O 0 0 0 0 0 0 3.5694 0.0750 -0.9472 C 0 0 0 0 0 0 3.9767 1.4074 -1.1939 C 0 0 0 0 0 0 4.9145 2.0281 -0.3470 C 0 0 0 0 0 0 5.4607 1.3048 0.7269 C 0 0 0 0 0 0 5.0948 -0.0474 0.9890 C 0 0 0 0 0 0 4.1472 -0.6422 0.1250 C 0 0 0 0 0 0 5.8338 -0.4930 2.1370 C 0 0 0 0 0 0 6.6109 0.5604 2.5438 C 0 0 0 0 0 0 6.3832 1.6343 1.6979 N 0 0 0 0 0 0 -1.3001 -0.4588 -1.4253 N 0 3 0 0 0 0 -5.9513 4.2667 0.4063 H 0 0 0 0 0 0 -6.9531 4.2786 -1.0394 H 0 0 0 0 0 0 -7.2736 3.0901 0.2171 H 0 0 0 0 0 0 -5.6186 2.3948 1.7832 H 0 0 0 0 0 0 -4.3686 0.6504 2.9942 H 0 0 0 0 0 0 -4.0708 0.9507 -1.9937 H 0 0 0 0 0 0 -3.0074 -1.7779 -1.4566 H 0 0 0 0 0 0 -2.9097 -1.3596 3.7902 H 0 0 0 0 0 0 -1.4563 -3.3744 4.0357 H 0 0 0 0 0 0 -0.4508 -4.4519 2.0391 H 0 0 0 0 0 0 -0.8561 -3.5328 -0.2333 H 0 0 0 0 0 0 -0.1718 -2.1880 -1.9264 H 0 0 0 0 0 0 -1.3209 -1.6987 -3.1528 H 0 0 0 0 0 0 1.0223 -1.1952 -3.8584 H 0 0 0 0 0 0 0.0897 0.2632 -3.7496 H 0 0 0 0 0 0 1.4310 1.4457 -0.5423 H 0 0 0 0 0 0 0.3586 1.8029 -1.8589 H 0 0 0 0 0 0 -0.9117 0.9777 0.1084 H 0 0 0 0 0 0 0.0902 -0.4522 0.1940 H 0 0 0 0 0 0 3.5804 1.9563 -2.0371 H 0 0 0 0 0 0 5.2297 3.0447 -0.5311 H 0 0 0 0 0 0 3.8757 -1.6753 0.2871 H 0 0 0 0 0 0 5.7843 -1.4754 2.5841 H 0 0 0 0 0 0 7.3125 0.6258 3.3660 H 0 0 0 0 0 0 6.8585 2.5212 1.7885 H 0 0 0 0 0 0 -1.7357 0.2722 -1.9682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 39 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 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 32 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 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 32 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M CHG 1 32 1 M END > ZINC03833899 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_32_10_7_39 > 67.9556 > 0.000109536 > 1 $$$$ ZINC03591551 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 5.5456 3.6470 -0.3813 C 0 0 0 0 0 0 4.6620 2.5777 -0.6893 O 0 0 0 0 0 0 4.4650 1.5993 0.2591 C 0 0 0 0 0 0 5.0291 1.6242 1.5625 C 0 0 0 0 0 0 4.7879 0.5772 2.4818 C 0 0 0 0 0 0 3.9681 -0.5148 2.1307 C 0 0 0 0 0 0 3.3981 -0.5272 0.8442 C 0 0 0 0 0 0 3.6505 0.4977 -0.0768 C 0 0 0 0 0 0 2.9683 0.1592 -1.3242 C 0 0 0 0 0 0 2.9248 0.8303 -2.5599 C 0 0 0 0 0 0 2.2126 0.2405 -3.6260 C 0 0 0 0 0 0 1.5668 -1.0057 -3.4577 C 0 0 0 0 0 0 1.6132 -1.6750 -2.2162 C 0 0 0 0 0 0 2.3076 -1.0640 -1.1527 C 0 0 0 0 0 0 2.4642 -1.5810 0.2720 C 0 0 2 0 0 0 0.4393 -2.8723 0.9223 C 0 0 0 0 0 0 -0.8066 -2.8768 1.8250 C 0 0 0 0 0 0 -1.6379 -1.7084 1.5175 N 0 0 0 0 0 0 -0.9314 -0.4460 1.7716 C 0 0 0 0 0 0 0.3289 -0.3815 0.8852 C 0 0 0 0 0 0 -2.7007 -1.8234 0.6834 C 0 0 0 0 0 0 -2.9046 -2.8475 0.0371 O 0 0 0 0 0 0 -3.6117 -0.6414 0.5125 C 0 0 0 0 0 0 -4.1365 0.0443 1.6333 C 0 0 0 0 0 0 -5.0029 1.1388 1.4502 C 0 0 0 0 0 0 -5.3613 1.5260 0.1477 C 0 0 0 0 0 0 -4.8739 0.8415 -1.0034 C 0 0 0 0 0 0 -4.0020 -0.2500 -0.7884 C 0 0 0 0 0 0 -5.4329 1.4734 -2.1657 C 0 0 0 0 0 0 -6.2239 2.5000 -1.7192 C 0 0 0 0 0 0 -6.1769 2.5284 -0.3344 N 0 0 0 0 0 0 1.1902 -1.5940 1.0462 N 0 3 0 0 0 0 6.5500 3.2843 -0.1585 H 0 0 0 0 0 0 5.6201 4.3114 -1.2422 H 0 0 0 0 0 0 5.1794 4.2381 0.4591 H 0 0 0 0 0 0 5.6644 2.4373 1.8814 H 0 0 0 0 0 0 5.2448 0.6177 3.4614 H 0 0 0 0 0 0 3.8022 -1.3134 2.8397 H 0 0 0 0 0 0 3.4355 1.7726 -2.7014 H 0 0 0 0 0 0 2.1748 0.7402 -4.5843 H 0 0 0 0 0 0 1.0406 -1.4488 -4.2925 H 0 0 0 0 0 0 1.1257 -2.6326 -2.1099 H 0 0 0 0 0 0 2.9673 -2.5496 0.2786 H 0 0 0 0 0 0 1.0833 -3.7135 1.1845 H 0 0 0 0 0 0 0.1304 -3.0253 -0.1126 H 0 0 0 0 0 0 -0.5220 -2.8439 2.8778 H 0 0 0 0 0 0 -1.3568 -3.8141 1.7073 H 0 0 0 0 0 0 -1.5383 0.4395 1.5812 H 0 0 0 0 0 0 -0.6648 -0.3929 2.8283 H 0 0 0 0 0 0 0.8936 0.5214 1.1242 H 0 0 0 0 0 0 0.0119 -0.2794 -0.1547 H 0 0 0 0 0 0 -3.8860 -0.2701 2.6371 H 0 0 0 0 0 0 -5.4073 1.6656 2.3020 H 0 0 0 0 0 0 -3.6420 -0.8014 -1.6450 H 0 0 0 0 0 0 -5.2610 1.1840 -3.1924 H 0 0 0 0 0 0 -6.8208 3.2080 -2.2804 H 0 0 0 0 0 0 -6.6964 3.1910 0.2238 H 0 0 0 0 0 0 1.5014 -1.5640 2.0055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 32 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 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 32 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M CHG 1 32 1 M END > ZINC03591551 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > 15_S_32_7_14_43 > 73.9231 > 8.13389e-05 > 1 $$$$ ZINC03833949 3D Structure written by MMmdl. 56 61 0 0 1 0 999 V2000 4.6152 2.2799 -2.6254 C 0 0 0 0 0 0 4.3037 3.3780 -1.7897 C 0 0 0 0 0 0 3.6144 3.1826 -0.5729 C 0 0 0 0 0 0 3.2439 1.8696 -0.2222 C 0 0 0 0 0 0 3.5663 0.7817 -1.0416 C 0 0 0 0 0 0 4.2517 0.9671 -2.2545 C 0 0 0 0 0 0 3.1035 -0.4359 -0.3922 C 0 0 0 0 0 0 3.2149 -1.7790 -0.7914 C 0 0 0 0 0 0 2.7113 -2.7956 0.0587 C 0 0 0 0 0 0 2.1159 -2.4309 1.2968 C 0 0 0 0 0 0 2.0080 -1.0784 1.6913 C 0 0 0 0 0 0 2.4963 -0.0866 0.8191 C 0 0 0 0 0 0 2.4762 1.4300 1.0150 C 0 0 2 0 0 0 0.4722 2.0764 2.3401 C 0 0 0 0 0 0 -0.8967 2.7775 2.2868 C 0 0 0 0 0 0 -1.7423 2.1175 1.2874 N 0 0 0 0 0 0 -1.1711 2.2150 -0.0616 C 0 0 0 0 0 0 0.2028 1.5146 -0.0791 C 0 0 0 0 0 0 -2.6206 1.1553 1.6632 C 0 0 0 0 0 0 -2.6227 0.6963 2.8022 O 0 0 0 0 0 0 -3.5603 0.5978 0.6327 C 0 0 0 0 0 0 -4.3257 1.4516 -0.1963 C 0 0 0 0 0 0 -5.2119 0.9070 -1.1450 C 0 0 0 0 0 0 -5.3488 -0.4882 -1.2420 C 0 0 0 0 0 0 -4.6152 -1.3777 -0.4043 C 0 0 0 0 0 0 -3.7295 -0.8022 0.5350 C 0 0 0 0 0 0 -4.9901 -2.7211 -0.7465 C 0 0 0 0 0 0 -5.9138 -2.6319 -1.7554 C 0 0 0 0 0 0 -6.1242 -1.2939 -2.0494 N 0 0 0 0 0 0 2.8112 -4.2158 -0.3366 N 0 3 0 0 0 0 3.3303 -4.4765 -1.4162 O 0 0 0 0 0 0 2.3612 -5.0591 0.4308 O 0 5 0 0 0 0 1.1095 2.0257 0.9958 N 0 3 0 0 0 0 5.1498 2.4451 -3.5511 H 0 0 0 0 0 0 4.6068 4.3731 -2.0872 H 0 0 0 0 0 0 3.3957 4.0296 0.0617 H 0 0 0 0 0 0 4.5078 0.1275 -2.8861 H 0 0 0 0 0 0 3.6890 -2.0335 -1.7294 H 0 0 0 0 0 0 1.7426 -3.2045 1.9550 H 0 0 0 0 0 0 1.5637 -0.8368 2.6459 H 0 0 0 0 0 0 3.0402 1.7123 1.9060 H 0 0 0 0 0 0 1.1224 2.5983 3.0443 H 0 0 0 0 0 0 0.3388 1.0660 2.7285 H 0 0 0 0 0 0 -0.7835 3.8297 2.0211 H 0 0 0 0 0 0 -1.3614 2.7811 3.2764 H 0 0 0 0 0 0 -1.8011 1.7750 -0.8350 H 0 0 0 0 0 0 -1.0730 3.2672 -0.3333 H 0 0 0 0 0 0 0.6631 1.6472 -1.0598 H 0 0 0 0 0 0 0.0414 0.4418 0.0429 H 0 0 0 0 0 0 -4.2448 2.5259 -0.1036 H 0 0 0 0 0 0 -5.7995 1.5537 -1.7800 H 0 0 0 0 0 0 -3.1854 -1.4566 1.2005 H 0 0 0 0 0 0 -4.6148 -3.6241 -0.2869 H 0 0 0 0 0 0 -6.4417 -3.4174 -2.2816 H 0 0 0 0 0 0 -6.7798 -0.9777 -2.7501 H 0 0 0 0 0 0 1.2792 2.9902 0.7513 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 33 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 56 1 0 0 0 M CHG 3 30 1 32 -1 33 1 M END > ZINC03833949 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_33_12_4_41 > 81.1788 > 9.04102e-05 > 1 $$$$ ZINC03833948 3D Structure written by MMmdl. 56 61 0 0 1 0 999 V2000 -1.1971 -3.5848 2.6600 C 0 0 0 0 0 0 -0.6072 -3.9894 1.4401 C 0 0 0 0 0 0 -0.9031 -3.3105 0.2382 C 0 0 0 0 0 0 -1.7888 -2.2153 0.2896 C 0 0 0 0 0 0 -2.3897 -1.8315 1.4953 C 0 0 0 0 0 0 -2.1019 -2.5022 2.6964 C 0 0 0 0 0 0 -3.2997 -0.7282 1.2254 C 0 0 0 0 0 0 -4.1550 -0.0160 2.0825 C 0 0 0 0 0 0 -4.9683 0.9991 1.5310 C 0 0 0 0 0 0 -4.9351 1.2963 0.1422 C 0 0 0 0 0 0 -4.0631 0.5615 -0.7035 C 0 0 0 0 0 0 -3.2469 -0.4391 -0.1412 C 0 0 0 0 0 0 -2.2374 -1.3213 -0.8642 C 0 0 1 0 0 0 -0.4104 -1.1564 -2.5466 C 0 0 0 0 0 0 0.6333 -0.2168 -3.1751 C 0 0 0 0 0 0 1.5327 0.2832 -2.1303 N 0 0 0 0 0 0 0.8158 1.0636 -1.1136 C 0 0 0 0 0 0 -0.2427 0.1670 -0.4395 C 0 0 0 0 0 0 2.7305 -0.3143 -1.9139 C 0 0 0 0 0 0 3.0268 -1.3765 -2.4540 O 0 0 0 0 0 0 3.6834 0.3186 -0.9404 C 0 0 0 0 0 0 3.9984 1.6958 -1.0171 C 0 0 0 0 0 0 4.9076 2.2648 -0.1052 C 0 0 0 0 0 0 5.5181 1.4485 0.8622 C 0 0 0 0 0 0 5.2459 0.0524 0.9513 C 0 0 0 0 0 0 4.3249 -0.4894 0.0260 C 0 0 0 0 0 0 6.0317 -0.4856 2.0263 C 0 0 0 0 0 0 6.7450 0.5569 2.5586 C 0 0 0 0 0 0 6.4332 1.7124 1.8598 N 0 0 0 0 0 0 -5.7908 2.3624 -0.4199 N 0 3 0 0 0 0 -6.5810 2.9269 0.3262 O 0 0 0 0 0 0 -5.6472 2.6343 -1.6078 O 0 5 0 0 0 0 -1.1442 -0.4850 -1.4394 N 0 3 0 0 0 0 -0.9651 -4.1198 3.5710 H 0 0 0 0 0 0 0.0702 -4.8329 1.4317 H 0 0 0 0 0 0 -0.4542 -3.6457 -0.6850 H 0 0 0 0 0 0 -2.5692 -2.2088 3.6262 H 0 0 0 0 0 0 -4.2012 -0.2442 3.1387 H 0 0 0 0 0 0 -5.6329 1.5515 2.1819 H 0 0 0 0 0 0 -4.0409 0.7704 -1.7637 H 0 0 0 0 0 0 -2.7545 -1.9081 -1.6258 H 0 0 0 0 0 0 0.0935 -2.0494 -2.1749 H 0 0 0 0 0 0 -1.1109 -1.4892 -3.3145 H 0 0 0 0 0 0 1.1773 -0.7319 -3.9713 H 0 0 0 0 0 0 0.1485 0.6301 -3.6634 H 0 0 0 0 0 0 1.4667 1.4778 -0.3431 H 0 0 0 0 0 0 0.3471 1.9257 -1.5907 H 0 0 0 0 0 0 -0.8243 0.7622 0.2665 H 0 0 0 0 0 0 0.2754 -0.5914 0.1511 H 0 0 0 0 0 0 3.5535 2.3202 -1.7797 H 0 0 0 0 0 0 5.1529 3.3153 -0.1598 H 0 0 0 0 0 0 4.1249 -1.5507 0.0561 H 0 0 0 0 0 0 6.0545 -1.5182 2.3437 H 0 0 0 0 0 0 7.4549 0.5636 3.3763 H 0 0 0 0 0 0 6.8516 2.6101 2.0594 H 0 0 0 0 0 0 -1.6346 0.2772 -1.8831 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 33 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 56 1 0 0 0 M CHG 3 30 1 32 -1 33 1 M END > ZINC03833948 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_33_12_4_41 > 81.9485 > 9.14297e-05 > 1 $$$$ ZINC03591568 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 1.2346 4.1621 1.8550 C 0 0 0 0 0 0 0.6888 4.2544 0.5534 C 0 0 0 0 0 0 1.0074 3.2928 -0.4300 C 0 0 0 0 0 0 1.8714 2.2374 -0.0765 C 0 0 0 0 0 0 2.4273 2.1592 1.2078 C 0 0 0 0 0 0 2.1159 3.1124 2.1925 C 0 0 0 0 0 0 3.3108 1.0030 1.2567 C 0 0 0 0 0 0 4.0942 0.4790 2.2995 C 0 0 0 0 0 0 4.8402 -0.6969 2.0572 C 0 0 0 0 0 0 4.8035 -1.3334 0.7909 C 0 0 0 0 0 0 4.0547 -0.7560 -0.2643 C 0 0 0 0 0 0 3.2955 0.3937 0.0001 C 0 0 0 0 0 0 2.3437 1.0837 -0.9579 C 0 0 1 0 0 0 0.5975 0.4891 -2.6279 C 0 0 0 0 0 0 -0.4185 -0.5877 -3.0465 C 0 0 0 0 0 0 -1.3709 -0.8140 -1.9546 N 0 0 0 0 0 0 -0.7089 -1.3013 -0.7374 C 0 0 0 0 0 0 0.3181 -0.2532 -0.2634 C 0 0 0 0 0 0 -2.5802 -0.2012 -1.9609 C 0 0 0 0 0 0 -2.8514 0.6812 -2.7710 O 0 0 0 0 0 0 -3.5838 -0.5801 -0.9091 C 0 0 0 0 0 0 -3.8877 -1.9363 -0.6446 C 0 0 0 0 0 0 -4.8453 -2.2687 0.3325 C 0 0 0 0 0 0 -5.5137 -1.2427 1.0217 C 0 0 0 0 0 0 -5.2533 0.1343 0.7621 C 0 0 0 0 0 0 -4.2832 0.4370 -0.2203 C 0 0 0 0 0 0 -6.1020 0.9158 1.6176 C 0 0 0 0 0 0 -6.8399 0.0320 2.3615 C 0 0 0 0 0 0 -6.4834 -1.2583 2.0025 N 0 0 0 0 0 0 5.5316 -2.5387 0.6146 N 0 0 0 0 0 0 5.2068 -3.5681 -0.1867 C 0 0 0 0 0 0 4.2178 -3.5958 -0.9214 O 0 0 0 0 0 0 1.2697 0.1278 -1.3516 N 0 3 0 0 0 0 0.9847 4.9102 2.5951 H 0 0 0 0 0 0 0.0273 5.0756 0.3117 H 0 0 0 0 0 0 0.5928 3.3874 -1.4228 H 0 0 0 0 0 0 2.5460 3.0529 3.1825 H 0 0 0 0 0 0 4.1157 0.9543 3.2704 H 0 0 0 0 0 0 5.4252 -1.1173 2.8635 H 0 0 0 0 0 0 4.0454 -1.1993 -1.2494 H 0 0 0 0 0 0 2.9053 1.4564 -1.8165 H 0 0 0 0 0 0 1.3384 0.6180 -3.4188 H 0 0 0 0 0 0 0.0834 1.4453 -2.5206 H 0 0 0 0 0 0 0.0873 -1.5268 -3.2771 H 0 0 0 0 0 0 -0.9192 -0.2976 -3.9739 H 0 0 0 0 0 0 -1.3984 -1.5112 0.0805 H 0 0 0 0 0 0 -0.2182 -2.2516 -0.9543 H 0 0 0 0 0 0 0.8617 -0.6463 0.5974 H 0 0 0 0 0 0 -0.2221 0.6280 0.0884 H 0 0 0 0 0 0 -3.3960 -2.7272 -1.1944 H 0 0 0 0 0 0 -5.0813 -3.3024 0.5378 H 0 0 0 0 0 0 -4.0892 1.4737 -0.4544 H 0 0 0 0 0 0 -6.1471 1.9946 1.6560 H 0 0 0 0 0 0 -7.5952 0.2224 3.1137 H 0 0 0 0 0 0 -6.9075 -2.0825 2.4043 H 0 0 0 0 0 0 6.3208 -2.6899 1.2260 H 0 0 0 0 0 0 5.9367 -4.3865 -0.0888 H 0 0 0 0 0 0 1.7780 -0.7221 -1.5543 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 33 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 33 58 1 0 0 0 M CHG 1 33 1 M END > ZINC03591568 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_33_12_4_41 > 60.3943 > 0.000112776 > 1 $$$$ ZINC03591572 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -6.6493 3.1807 0.4748 C 0 0 0 0 0 0 -5.5493 2.5707 -0.2726 N 0 0 0 0 0 0 -5.3645 3.1361 -1.6079 C 0 0 0 0 0 0 -4.7996 1.5580 0.2300 C 0 0 0 0 0 0 -4.8178 1.2578 1.6201 C 0 0 0 0 0 0 -4.0491 0.2030 2.1579 C 0 0 0 0 0 0 -3.2461 -0.5495 1.2879 C 0 0 0 0 0 0 -3.2060 -0.2583 -0.0773 C 0 0 0 0 0 0 -3.9804 0.7799 -0.6273 C 0 0 0 0 0 0 -2.2473 -1.1753 -0.8175 C 0 0 2 0 0 0 -1.8202 -2.0971 0.3220 C 0 0 0 0 0 0 -2.3843 -1.6950 1.5391 C 0 0 0 0 0 0 -2.1067 -2.3848 2.7316 C 0 0 0 0 0 0 -1.2506 -3.5056 2.6743 C 0 0 0 0 0 0 -0.6981 -3.9275 1.4426 C 0 0 0 0 0 0 -0.9831 -3.2285 0.2495 C 0 0 0 0 0 0 -0.4354 -1.0523 -2.5180 C 0 0 0 0 0 0 0.6329 -0.1406 -3.1462 C 0 0 0 0 0 0 1.5624 0.3125 -2.1062 N 0 0 0 0 0 0 0.8863 1.1013 -1.0680 C 0 0 0 0 0 0 -0.1955 0.2330 -0.3941 C 0 0 0 0 0 0 2.7450 -0.3238 -1.9192 C 0 0 0 0 0 0 3.0036 -1.3822 -2.4858 O 0 0 0 0 0 0 3.7303 0.2610 -0.9478 C 0 0 0 0 0 0 4.0873 1.6289 -1.0040 C 0 0 0 0 0 0 5.0263 2.1522 -0.0950 C 0 0 0 0 0 0 5.6239 1.2995 0.8487 C 0 0 0 0 0 0 5.3093 -0.0889 0.9163 C 0 0 0 0 0 0 4.3593 -0.5844 -0.0056 C 0 0 0 0 0 0 6.0924 -0.6710 1.9701 C 0 0 0 0 0 0 6.8450 0.3388 2.5113 C 0 0 0 0 0 0 6.5603 1.5162 1.8380 N 0 0 0 0 0 0 -1.1308 -0.3720 -1.3924 N 0 3 0 0 0 0 -6.2662 3.8730 1.2258 H 0 0 0 0 0 0 -7.3307 3.7349 -0.1726 H 0 0 0 0 0 0 -7.2468 2.4209 0.9811 H 0 0 0 0 0 0 -5.8102 2.4875 -2.3632 H 0 0 0 0 0 0 -5.8278 4.1200 -1.7001 H 0 0 0 0 0 0 -4.3066 3.2655 -1.8372 H 0 0 0 0 0 0 -5.4254 1.8340 2.3021 H 0 0 0 0 0 0 -4.0873 -0.0199 3.2147 H 0 0 0 0 0 0 -3.9609 0.9661 -1.6899 H 0 0 0 0 0 0 -2.7970 -1.7311 -1.5793 H 0 0 0 0 0 0 -2.5458 -2.0759 3.6701 H 0 0 0 0 0 0 -1.0277 -4.0557 3.5784 H 0 0 0 0 0 0 -0.0578 -4.7993 1.4185 H 0 0 0 0 0 0 -0.5635 -3.5748 -0.6834 H 0 0 0 0 0 0 0.0403 -1.9680 -2.1644 H 0 0 0 0 0 0 -1.1570 -1.3489 -3.2812 H 0 0 0 0 0 0 1.1479 -0.6624 -3.9571 H 0 0 0 0 0 0 0.1718 0.7299 -3.6153 H 0 0 0 0 0 0 1.5604 1.4796 -0.2991 H 0 0 0 0 0 0 0.4424 1.9870 -1.5252 H 0 0 0 0 0 0 -0.7474 0.8389 0.3266 H 0 0 0 0 0 0 0.3017 -0.5515 0.1799 H 0 0 0 0 0 0 3.6513 2.2809 -1.7484 H 0 0 0 0 0 0 5.3032 3.1955 -0.1336 H 0 0 0 0 0 0 4.1260 -1.6392 0.0082 H 0 0 0 0 0 0 6.0868 -1.7095 2.2684 H 0 0 0 0 0 0 7.5654 0.3083 3.3192 H 0 0 0 0 0 0 7.0083 2.3969 2.0486 H 0 0 0 0 0 0 -1.6029 0.4146 -1.8127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 33 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 M CHG 1 33 1 M END > ZINC03591572 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_33_11_8_43 > 65.5452 > 5.09456e-05 > 1 $$$$