ZINC03834105 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 1.4470 -1.8712 -0.1335 C 0 0 0 0 0 0 2.8541 -1.7873 -0.0873 C 0 0 0 0 0 0 3.4796 -0.5312 0.0094 C 0 0 0 0 0 0 2.7035 0.6396 0.0362 C 0 0 0 0 0 0 1.3014 0.5542 0.0018 C 0 0 0 0 0 0 0.6438 -0.7064 -0.0839 C 0 0 0 0 0 0 -0.7711 -0.4302 -0.1024 C 0 0 0 0 0 0 -1.9440 -1.2195 -0.1729 C 0 0 0 0 0 0 -3.2172 -0.6165 -0.1709 C 0 0 0 0 0 0 -3.3341 0.7797 -0.0992 C 0 0 0 0 0 0 -2.1890 1.5903 -0.0290 C 0 0 0 0 0 0 -0.9149 0.9890 -0.0309 C 0 0 0 0 0 0 0.3504 1.5646 0.0278 N 0 0 0 0 0 0 -4.5867 1.3052 -0.1010 O 0 0 0 0 0 0 -4.3634 -1.3589 -0.2378 O 0 0 0 0 0 0 3.3228 1.8543 0.0623 O 0 0 0 0 0 0 4.8355 -0.4305 0.1076 O 0 0 0 0 0 0 0.9739 -2.8393 -0.2017 H 0 0 0 0 0 0 3.4512 -2.6870 -0.1127 H 0 0 0 0 0 0 -1.8452 -2.2925 -0.2279 H 0 0 0 0 0 0 -2.2930 2.6636 0.0252 H 0 0 0 0 0 0 0.5717 2.5482 0.0876 H 0 0 0 0 0 0 -5.1703 0.5568 -0.1546 H 0 0 0 0 0 0 -4.1987 -2.2883 -0.2835 H 0 0 0 0 0 0 4.1339 1.8080 -0.4226 H 0 0 0 0 0 0 5.0744 0.2598 0.7088 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 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC03834105 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -26.5201 > 0.000201636 > 1 $$$$ ZINC03834098 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 1.9655 0.7061 0.0124 C 0 0 0 0 0 0 0.9627 -0.2935 0.0420 C 0 0 0 0 0 0 1.3819 -1.6595 0.0191 C 0 0 0 0 0 0 2.7480 -2.0023 -0.0214 C 0 0 0 0 0 0 3.7196 -0.9874 -0.0384 C 0 0 0 0 0 0 3.3287 0.3615 -0.0395 C 0 0 0 0 0 0 4.2904 1.3243 -0.1221 O 0 0 0 0 0 0 5.0486 -1.2889 -0.0225 O 0 0 0 0 0 0 0.2562 -2.4750 0.0492 N 0 0 0 0 0 0 -0.8730 -1.6714 0.0908 C 0 0 0 0 0 0 -0.4824 -0.3007 0.0876 C 0 0 0 0 0 0 -1.5113 0.6762 0.1258 C 0 0 0 0 0 0 -2.8715 0.3020 0.1665 C 0 0 0 0 0 0 -3.2297 -1.0593 0.1695 C 0 0 0 0 0 0 -2.2273 -2.0387 0.1314 C 0 0 0 0 0 0 -2.6054 -3.3436 0.1348 O 0 0 0 0 0 0 -4.5350 -1.4675 0.2083 O 0 0 0 0 0 0 -1.0495 2.6432 0.1224 Br 0 0 0 0 0 0 1.6834 1.7481 0.0153 H 0 0 0 0 0 0 3.0528 -3.0382 -0.0246 H 0 0 0 0 0 0 4.9824 1.0494 -0.7056 H 0 0 0 0 0 0 5.5227 -0.6335 0.4686 H 0 0 0 0 0 0 0.2285 -3.4853 0.0436 H 0 0 0 0 0 0 -3.6250 1.0740 0.1951 H 0 0 0 0 0 0 -3.5555 -3.3332 0.1651 H 0 0 0 0 0 0 -5.1562 -0.7546 0.2332 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC03834098 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -21.7352 > 7.37522e-05 > 1 $$$$ ZINC04617936 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -5.6110 0.0182 0.0830 C 0 0 0 0 0 0 -4.4505 0.8363 0.1024 O 0 0 0 0 0 0 -3.2186 0.2194 0.0596 C 0 0 0 0 0 0 -3.0320 -1.1843 -0.0028 C 0 0 0 0 0 0 -1.7345 -1.7307 -0.0434 C 0 0 0 0 0 0 -0.6069 -0.8875 -0.0224 C 0 0 0 0 0 0 -0.7838 0.5180 0.0399 C 0 0 0 0 0 0 -2.0851 1.0574 0.0803 C 0 0 0 0 0 0 0.2907 1.3345 0.0605 N 0 0 0 0 0 0 1.5923 0.8736 0.0234 C 0 0 0 0 0 0 1.8964 -0.4429 -0.0368 C 0 0 0 0 0 0 3.3075 -0.8416 -0.0727 C 0 0 0 0 0 0 3.7108 -2.0018 -0.1276 O 0 0 0 0 0 0 4.1839 0.1832 -0.0406 N 0 0 0 0 0 0 3.8083 1.5287 0.0219 C 0 0 0 0 0 0 2.5595 1.8775 0.0534 N 0 0 0 0 0 0 0.7960 -1.4910 -0.0669 C 0 0 0 0 0 0 -5.6674 -0.5720 -0.8327 H 0 0 0 0 0 0 -5.6437 -0.6480 0.9462 H 0 0 0 0 0 0 -6.4976 0.6509 0.1218 H 0 0 0 0 0 0 -3.8685 -1.8658 -0.0207 H 0 0 0 0 0 0 -1.6061 -2.8021 -0.0909 H 0 0 0 0 0 0 -2.2285 2.1263 0.1279 H 0 0 0 0 0 0 0.1376 2.3308 0.1051 H 0 0 0 0 0 0 5.1597 -0.0609 -0.0640 H 0 0 0 0 0 0 4.6380 2.2370 0.0410 H 0 0 0 0 0 0 0.9023 -2.0868 -0.9736 H 0 0 0 0 0 0 0.9257 -2.1618 0.7826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04617936 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -5.54075 > 0.0001498 > 1 $$$$ ZINC04617935 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.8589 2.8469 -0.0508 C 0 0 0 0 0 0 3.8749 1.4280 -0.0212 O 0 0 0 0 0 0 2.6704 0.7551 -0.0121 C 0 0 0 0 0 0 1.4110 1.4050 -0.0307 C 0 0 0 0 0 0 0.2173 0.6597 -0.0201 C 0 0 0 0 0 0 0.2733 -0.7549 0.0095 C 0 0 0 0 0 0 1.5217 -1.4052 0.0281 C 0 0 0 0 0 0 2.7266 -0.6579 0.0175 C 0 0 0 0 0 0 3.9818 -1.2326 0.0345 O 0 0 0 0 0 0 4.0806 -2.6480 0.0643 C 0 0 0 0 0 0 -0.8673 -1.4767 0.0199 N 0 0 0 0 0 0 -2.1248 -0.9056 0.0029 C 0 0 0 0 0 0 -2.3153 0.4329 -0.0256 C 0 0 0 0 0 0 -3.6872 0.9516 -0.0420 C 0 0 0 0 0 0 -3.9893 2.1431 -0.0680 O 0 0 0 0 0 0 -4.6479 0.0050 -0.0262 N 0 0 0 0 0 0 -4.3885 -1.3688 0.0034 C 0 0 0 0 0 0 -3.1739 -1.8236 0.0178 N 0 0 0 0 0 0 -1.1290 1.3826 -0.0406 C 0 0 0 0 0 0 3.3708 3.2216 -0.9514 H 0 0 0 0 0 0 3.3635 3.2586 0.8295 H 0 0 0 0 0 0 4.8841 3.2167 -0.0543 H 0 0 0 0 0 0 1.3349 2.4805 -0.0534 H 0 0 0 0 0 0 1.5374 -2.4827 0.0506 H 0 0 0 0 0 0 3.6261 -3.0982 -0.8191 H 0 0 0 0 0 0 5.1324 -2.9335 0.0745 H 0 0 0 0 0 0 3.6188 -3.0612 0.9619 H 0 0 0 0 0 0 -0.8044 -2.4834 0.0411 H 0 0 0 0 0 0 -5.5994 0.3322 -0.0369 H 0 0 0 0 0 0 -5.2758 -2.0037 0.0130 H 0 0 0 0 0 0 -1.1890 2.0060 -0.9329 H 0 0 0 0 0 0 -1.1961 2.0425 0.8246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04617935 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -2.40964 > 0.000107765 > 1 $$$$ ZINC03832355 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -4.7861 0.5482 0.0649 C 0 0 0 0 0 0 -3.8612 1.2197 0.8878 C 0 0 0 0 0 0 -2.4988 0.8642 0.8537 C 0 0 0 0 0 0 -2.0576 -0.1674 -0.0015 C 0 0 0 0 0 0 -2.9862 -0.8364 -0.8295 C 0 0 0 0 0 0 -4.3481 -0.4784 -0.7942 C 0 0 0 0 0 0 -0.6900 -0.5105 -0.0289 N 0 0 0 0 0 0 -0.2949 -1.7950 0.0886 C 0 0 0 0 0 0 1.0202 -2.0129 0.0671 N 0 0 0 0 0 0 1.5059 -0.7194 -0.0715 C 0 0 0 0 0 0 0.4627 0.2533 -0.1338 C 0 0 0 0 0 0 0.7377 1.6280 -0.2748 C 0 0 0 0 0 0 2.0826 2.0505 -0.3527 C 0 0 0 0 0 0 3.1212 1.0993 -0.2900 C 0 0 0 0 0 0 2.8412 -0.2706 -0.1517 C 0 0 0 0 0 0 3.8637 -1.1759 -0.0933 O 0 0 0 0 0 0 4.4250 1.4669 -0.3613 O 0 0 0 0 0 0 -5.8313 0.8225 0.0907 H 0 0 0 0 0 0 -4.1967 2.0080 1.5462 H 0 0 0 0 0 0 -1.7965 1.3822 1.4912 H 0 0 0 0 0 0 -2.6619 -1.6169 -1.5027 H 0 0 0 0 0 0 -5.0572 -0.9890 -1.4298 H 0 0 0 0 0 0 -0.9985 -2.6087 0.2032 H 0 0 0 0 0 0 -0.0677 2.3446 -0.3283 H 0 0 0 0 0 0 2.3259 3.0985 -0.4624 H 0 0 0 0 0 0 3.4788 -2.0405 0.0004 H 0 0 0 0 0 0 4.9269 0.6614 -0.2992 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03832355 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 6.57243 > 0.000102352 > 1 $$$$ ZINC03815814 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.9757 2.0294 0.0423 C 0 0 0 0 0 0 2.3398 2.3630 -0.0156 C 0 0 0 0 0 0 3.2932 1.3437 -0.1262 C 0 0 0 0 0 0 2.9052 -0.0014 -0.1799 C 0 0 0 0 0 0 1.5270 -0.3504 -0.1221 C 0 0 0 0 0 0 0.5453 0.6787 -0.0093 C 0 0 0 0 0 0 -0.8918 0.3087 0.0505 C 0 0 0 0 0 0 -1.9403 1.2573 0.1626 C 0 0 0 0 0 0 -3.2850 0.8411 0.2147 C 0 0 0 0 0 0 -3.6006 -0.5229 0.1559 C 0 0 0 0 0 0 -2.5837 -1.4837 0.0449 C 0 0 0 0 0 0 -1.2376 -1.0658 -0.0071 C 0 0 0 0 0 0 -0.2257 -2.0462 -0.1189 N 0 0 0 0 0 0 1.0881 -1.7969 -0.1786 C 0 0 0 0 0 0 1.9031 -2.7147 -0.2758 O 0 0 0 0 0 0 -4.9124 -0.8711 0.2100 O 0 0 0 0 0 0 -4.3124 1.7360 0.3225 O 0 0 0 0 0 0 3.9190 -0.9191 -0.2882 O 0 0 0 0 0 0 4.6218 1.6146 -0.1856 O 0 0 0 0 0 0 0.2760 2.8443 0.1272 H 0 0 0 0 0 0 2.6560 3.3951 0.0246 H 0 0 0 0 0 0 -1.7286 2.3122 0.2098 H 0 0 0 0 0 0 -2.8475 -2.5302 0.0011 H 0 0 0 0 0 0 -0.5008 -3.0148 -0.1578 H 0 0 0 0 0 0 -5.3946 -0.0547 0.2828 H 0 0 0 0 0 0 -4.0301 2.6377 0.3572 H 0 0 0 0 0 0 3.5640 -1.8054 -0.3180 H 0 0 0 0 0 0 5.0366 0.7606 -0.2567 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC03815814 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -17.6509 > 0.000160974 > 1 $$$$ ZINC03834102 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.3544 -1.5327 -0.1811 C 0 0 0 0 0 0 -3.1588 -2.4646 -0.3064 C 0 0 0 0 0 0 -1.8814 -1.8522 0.2889 C 0 0 2 0 0 0 -1.5334 -0.3829 -0.1521 C 0 0 1 0 0 0 -2.8214 0.4756 -0.4335 C 0 0 2 0 0 0 -4.0431 -0.2781 -0.9828 C 0 0 0 0 0 0 -2.5117 1.7542 -1.6459 Cl 0 0 0 0 0 0 -0.6009 0.3223 0.9179 C 0 0 1 0 0 0 0.6821 -0.4585 1.3071 C 0 0 0 0 0 0 1.7092 -0.4226 0.1664 C 0 0 2 0 0 0 3.0019 -1.1805 0.5148 C 0 0 0 0 0 0 3.9250 -1.1643 -0.6210 N 0 0 1 0 0 0 4.3024 0.1777 -1.0427 C 0 0 1 0 0 0 3.0703 1.0786 -1.3029 C 0 0 0 0 0 0 2.0539 1.0382 -0.1502 C 0 0 1 0 0 0 -0.1723 1.7769 0.5586 C 0 0 1 0 0 0 0.3259 2.4855 1.7186 N 0 0 0 0 0 0 5.1877 0.7499 -0.0520 N 0 0 0 0 0 0 -0.5867 -3.0014 -0.1611 Cl 0 0 0 0 0 0 0.8418 1.7944 -0.4878 N 0 0 1 0 0 0 -5.2487 -2.0167 -0.5756 H 0 0 0 0 0 0 -4.5552 -1.2911 0.8635 H 0 0 0 0 0 0 -2.9965 -2.7035 -1.3591 H 0 0 0 0 0 0 -3.3747 -3.4132 0.1872 H 0 0 0 0 0 0 -1.9705 -1.8867 1.3752 H 0 0 0 0 0 0 -0.9977 -0.4541 -1.0995 H 0 0 0 0 0 0 -3.1259 0.9764 0.4860 H 0 0 0 0 0 0 -3.8683 -0.5522 -2.0249 H 0 0 0 0 0 0 -4.9105 0.3833 -0.9878 H 0 0 0 0 0 0 -1.2034 0.3824 1.8251 H 0 0 0 0 0 0 0.4739 -1.4729 1.6332 H 0 0 0 0 0 0 1.1324 0.0102 2.1825 H 0 0 0 0 0 0 1.2745 -0.8889 -0.7184 H 0 0 0 0 0 0 3.4802 -0.7423 1.3923 H 0 0 0 0 0 0 2.7679 -2.2165 0.7613 H 0 0 0 0 0 0 4.7327 -1.7329 -0.4150 H 0 0 0 0 0 0 4.8649 0.0964 -1.9749 H 0 0 0 0 0 0 2.5793 0.7291 -2.2130 H 0 0 0 0 0 0 3.3808 2.1037 -1.5054 H 0 0 0 0 0 0 2.5216 1.4899 0.7262 H 0 0 0 0 0 0 -1.0278 2.3645 0.2407 H 0 0 0 0 0 0 0.3785 3.4760 1.5329 H 0 0 0 0 0 0 -0.3183 2.3799 2.4890 H 0 0 0 0 0 0 6.1201 0.3770 -0.1547 H 0 0 0 0 0 0 5.2705 1.7442 -0.2135 H 0 0 0 0 0 0 1.0745 2.7285 -0.7865 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 16 1 0 0 0 8 9 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 15 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 20 46 1 0 0 0 M END > ZINC03834102 > 5 > CORINA 3.44 0027 09.01.2008 > 0.9 > 3_R_19_4_2_25 > 4_ANR_3_5_8_26 > 5_S_7_4_6_27 > 8_R_16_4_9_30 > 10_R_15_11_9_33 > 13_S_12_18_14_37 > 15_R_20_10_14_40 > 16_S_20_17_8_41 > 19.042 > 0.000100749 > 1 $$$$ ZINC03815550 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8808 -0.3576 2.9475 C 0 0 0 0 0 0 1.3436 -0.2066 1.5867 N 0 0 0 0 0 0 2.3061 0.1742 0.5298 C 0 0 1 0 0 0 3.8003 -0.1029 0.8055 C 0 0 0 0 0 0 4.6570 0.3899 -0.3802 C 0 0 1 0 0 0 2.8409 0.0476 -1.9257 C 0 0 0 0 0 0 1.9476 -0.4987 -0.7997 C 0 0 2 0 0 0 0.4742 -0.3065 -1.0489 C 0 0 0 0 0 0 -0.4309 -0.1760 -0.0555 C 0 0 0 0 0 0 0.0006 -0.2746 1.3524 C 0 0 0 0 0 0 -0.8039 -0.4215 2.2745 O 0 0 0 0 0 0 -1.9103 0.0732 -0.3814 C 0 0 0 0 0 0 -2.4588 1.3719 0.2647 C 0 0 2 0 0 0 -3.9281 1.6147 -0.1182 C 0 0 0 0 0 0 -4.8061 0.4093 0.2501 C 0 0 0 0 0 0 -4.2814 -0.8731 -0.4130 C 0 0 0 0 0 0 -2.8125 -1.1409 -0.0420 C 0 0 1 0 0 0 -2.2607 -2.5872 -0.9303 Cl 0 0 0 0 0 0 -1.4895 2.7760 -0.2608 Cl 0 0 0 0 0 0 6.0293 0.0068 -0.1655 N 0 0 0 0 0 0 4.2355 -0.2539 -1.6123 N 0 0 1 0 0 0 1.1259 -0.5837 3.7017 H 0 0 0 0 0 0 2.3753 0.5608 3.2634 H 0 0 0 0 0 0 2.6027 -1.1733 2.9848 H 0 0 0 0 0 0 2.1942 1.2535 0.4081 H 0 0 0 0 0 0 3.9565 -1.1721 0.9627 H 0 0 0 0 0 0 4.1265 0.4048 1.7132 H 0 0 0 0 0 0 4.5881 1.4762 -0.4737 H 0 0 0 0 0 0 2.5831 -0.4282 -2.8730 H 0 0 0 0 0 0 2.7028 1.1225 -2.0548 H 0 0 0 0 0 0 2.1102 -1.5763 -0.7259 H 0 0 0 0 0 0 0.1609 -0.2630 -2.0815 H 0 0 0 0 0 0 -1.9787 0.2158 -1.4607 H 0 0 0 0 0 0 -2.3873 1.3287 1.3523 H 0 0 0 0 0 0 -4.2986 2.5104 0.3819 H 0 0 0 0 0 0 -4.0028 1.8077 -1.1894 H 0 0 0 0 0 0 -4.8243 0.2832 1.3337 H 0 0 0 0 0 0 -5.8366 0.5919 -0.0570 H 0 0 0 0 0 0 -4.8985 -1.7229 -0.1180 H 0 0 0 0 0 0 -4.3764 -0.7872 -1.4964 H 0 0 0 0 0 0 -2.7562 -1.3840 1.0198 H 0 0 0 0 0 0 6.6521 0.4975 -0.7898 H 0 0 0 0 0 0 6.3181 0.2552 0.7705 H 0 0 0 0 0 0 4.8257 0.0082 -2.3888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC03815550 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_25 > 5_S_21_20_4_28 > 7_S_3_6_8_31 > 13_S_19_12_14_34 > 17_R_18_12_16_41 > 9.99813 > 6.29386e-05 > 1 $$$$ ZINC03834089 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.0562 -0.0371 2.8207 C 0 0 0 0 0 0 -1.4453 -0.0289 1.4817 N 0 0 0 0 0 0 -2.3449 -0.0377 0.3655 C 0 0 0 0 0 0 -1.8020 -0.0343 -0.9289 C 0 0 0 0 0 0 -0.3560 -0.0205 -1.0805 C 0 0 0 0 0 0 0.4627 -0.0076 -0.0102 C 0 0 0 0 0 0 -0.0838 -0.0070 1.3557 C 0 0 0 0 0 0 0.6593 0.0144 2.3407 O 0 0 0 0 0 0 1.9203 0.0092 -0.2130 C 0 0 0 0 0 0 2.6422 -1.2066 -0.2615 C 0 0 0 0 0 0 4.0427 -1.1843 -0.4097 C 0 0 0 0 0 0 4.7277 0.0426 -0.5000 C 0 0 0 0 0 0 4.0106 1.2530 -0.4401 C 0 0 0 0 0 0 2.6099 1.2420 -0.2920 C 0 0 0 0 0 0 1.7643 2.7491 -0.2224 Cl 0 0 0 0 0 0 1.8366 -2.7333 -0.1550 Cl 0 0 0 0 0 0 -2.7017 -0.0424 -2.0060 C 0 0 0 0 0 0 -4.0298 -0.0509 -1.8136 N 0 0 0 0 0 0 -4.4299 -0.0590 -0.5610 C 0 0 0 0 0 0 -3.6875 -0.0457 0.5265 N 0 0 0 0 0 0 -5.7701 -0.0749 -0.3670 N 0 0 0 0 0 0 -2.7200 -0.8964 2.9199 H 0 0 0 0 0 0 -1.3485 -0.0854 3.6487 H 0 0 0 0 0 0 -2.6548 0.8637 2.9572 H 0 0 0 0 0 0 0.0483 -0.0202 -2.0831 H 0 0 0 0 0 0 4.5915 -2.1142 -0.4494 H 0 0 0 0 0 0 5.8025 0.0554 -0.6098 H 0 0 0 0 0 0 4.5348 2.1957 -0.5030 H 0 0 0 0 0 0 -2.3548 -0.0386 -3.0289 H 0 0 0 0 0 0 -6.3484 0.1412 -1.1614 H 0 0 0 0 0 0 -6.1025 0.1493 0.5555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03834089 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -110.045 > 0.000135263 > 1 $$$$ ZINC03834104 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.5747 -0.0175 1.0307 C 0 0 0 0 0 0 5.4882 -0.0144 0.0655 N 0 0 0 0 0 0 4.1503 -0.0104 0.3462 C 0 0 0 0 0 0 3.7904 -0.0091 1.6167 N 0 0 0 0 0 0 2.4729 -0.0052 1.8615 C 0 0 0 0 0 0 1.5321 -0.0026 0.8211 C 0 0 0 0 0 0 0.0931 0.0017 1.0298 C 0 0 0 0 0 0 -0.7672 0.0041 -0.0075 C 0 0 0 0 0 0 -0.2745 0.0024 -1.3936 C 0 0 0 0 0 0 -1.0559 0.0045 -2.3489 O 0 0 0 0 0 0 1.0812 -0.0017 -1.5728 N 0 0 0 0 0 0 2.0239 -0.0043 -0.4927 C 0 0 0 0 0 0 3.3586 -0.0083 -0.7079 N 0 0 0 0 0 0 1.6393 -0.0036 -2.9347 C 0 0 0 0 0 0 -2.2157 0.0084 0.2525 C 0 0 0 0 0 0 -2.9220 -1.2141 0.3442 C 0 0 0 0 0 0 -4.3157 -1.2043 0.5476 C 0 0 0 0 0 0 -5.0098 0.0165 0.6503 C 0 0 0 0 0 0 -4.3087 1.2333 0.5473 C 0 0 0 0 0 0 -2.9149 1.2350 0.3438 C 0 0 0 0 0 0 -2.0893 2.7498 0.2225 Cl 0 0 0 0 0 0 -2.1052 -2.7337 0.2233 Cl 0 0 0 0 0 0 7.5404 -0.0204 0.5259 H 0 0 0 0 0 0 6.5159 0.8661 1.6673 H 0 0 0 0 0 0 6.5107 -0.9004 1.6676 H 0 0 0 0 0 0 5.7087 -0.0153 -0.9172 H 0 0 0 0 0 0 2.1669 -0.0041 2.8974 H 0 0 0 0 0 0 -0.2709 0.0030 2.0476 H 0 0 0 0 0 0 2.2632 -0.8864 -3.0761 H 0 0 0 0 0 0 2.2684 0.8755 -3.0764 H 0 0 0 0 0 0 0.8994 -0.0016 -3.7355 H 0 0 0 0 0 0 -4.8525 -2.1392 0.6202 H 0 0 0 0 0 0 -6.0795 0.0196 0.8025 H 0 0 0 0 0 0 -4.8401 2.1713 0.6195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 M END > ZINC03834104 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -101.258 > 6.46152e-05 > 1 $$$$ ZINC03815531 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5778 -1.8737 -1.2545 C 0 0 0 0 0 0 4.5491 -0.8496 -1.1266 N 0 0 1 0 0 0 4.4138 -0.3771 0.2414 C 0 0 1 0 0 0 3.6332 0.9572 0.2827 C 0 0 0 0 0 0 2.1296 0.7597 -0.0208 C 0 0 1 0 0 0 1.5913 -0.3088 0.9322 C 0 0 1 0 0 0 0.1053 -0.4440 0.7217 C 0 0 0 0 0 0 -0.6765 0.5613 0.2661 C 0 0 0 0 0 0 -0.0863 1.8889 0.0119 C 0 0 0 0 0 0 -0.7853 2.8848 -0.1850 O 0 0 0 0 0 0 1.2762 1.9672 0.0034 N 0 0 0 0 0 0 1.9549 3.2605 -0.1718 C 0 0 0 0 0 0 -2.1945 0.4183 0.0538 C 0 0 0 0 0 0 -2.8808 -0.7316 0.8391 C 0 0 2 0 0 0 -4.3990 -0.7549 0.5889 C 0 0 0 0 0 0 -4.7242 -0.8564 -0.9081 C 0 0 0 0 0 0 -4.0591 0.2853 -1.6939 C 0 0 0 0 0 0 -2.5394 0.3452 -1.4549 C 0 0 2 0 0 0 -1.7584 -1.0735 -2.2135 Cl 0 0 0 0 0 0 -2.6151 -0.5423 2.5950 Cl 0 0 0 0 0 0 2.3619 -1.6195 0.7185 C 0 0 0 0 0 0 3.7691 -1.4044 1.0512 N 0 0 1 0 0 0 6.5507 -1.4996 -0.9320 H 0 0 0 0 0 0 5.3359 -2.7600 -0.6672 H 0 0 0 0 0 0 5.6654 -2.1837 -2.2965 H 0 0 0 0 0 0 4.7843 -0.0686 -1.7261 H 0 0 0 0 0 0 5.4114 -0.1929 0.6465 H 0 0 0 0 0 0 4.0904 1.6631 -0.4106 H 0 0 0 0 0 0 3.7439 1.3913 1.2776 H 0 0 0 0 0 0 2.0540 0.3724 -1.0390 H 0 0 0 0 0 0 1.7271 0.0092 1.9679 H 0 0 0 0 0 0 -0.3078 -1.4128 0.9522 H 0 0 0 0 0 0 2.5153 3.2694 -1.1066 H 0 0 0 0 0 0 1.2798 4.1168 -0.2008 H 0 0 0 0 0 0 2.6446 3.4462 0.6511 H 0 0 0 0 0 0 -2.6473 1.3333 0.4405 H 0 0 0 0 0 0 -2.4665 -1.6980 0.5502 H 0 0 0 0 0 0 -4.8521 0.1488 0.9992 H 0 0 0 0 0 0 -4.8498 -1.5925 1.1226 H 0 0 0 0 0 0 -5.8043 -0.8283 -1.0563 H 0 0 0 0 0 0 -4.3881 -1.8197 -1.2942 H 0 0 0 0 0 0 -4.2654 0.1772 -2.7594 H 0 0 0 0 0 0 -4.5051 1.2346 -1.3933 H 0 0 0 0 0 0 -2.1434 1.2231 -1.9685 H 0 0 0 0 0 0 1.9643 -2.4024 1.3653 H 0 0 0 0 0 0 2.2627 -1.9713 -0.3102 H 0 0 0 0 0 0 4.2734 -2.2727 0.9520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 M END > ZINC03815531 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_22_2_4_27 > 5_S_11_6_4_30 > 6_S_5_21_7_31 > 14_S_20_13_15_37 > 18_S_19_13_17_44 > 17.0383 > 8.26041e-05 > 1 $$$$ ZINC03815557 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3222 -2.7440 -2.0063 C 0 0 0 0 0 0 -2.0731 -1.2492 -2.2732 C 0 0 0 0 0 0 -1.4255 -0.5810 -1.1247 N 0 0 0 0 0 0 -2.2686 0.0343 -0.1350 C 0 0 0 0 0 0 -1.6566 0.6837 0.9500 C 0 0 0 0 0 0 -0.2055 0.7017 1.0291 C 0 0 0 0 0 0 0.5570 0.1072 0.0913 C 0 0 0 0 0 0 -0.0583 -0.5811 -1.0532 C 0 0 0 0 0 0 0.6348 -1.1362 -1.9111 O 0 0 0 0 0 0 2.0228 0.1482 0.2159 C 0 0 0 0 0 0 2.7556 1.1956 -0.3904 C 0 0 0 0 0 0 4.1617 1.2058 -0.3077 C 0 0 0 0 0 0 4.8407 0.1732 0.3670 C 0 0 0 0 0 0 4.1121 -0.8757 0.9602 C 0 0 0 0 0 0 2.7058 -0.8956 0.8834 C 0 0 0 0 0 0 1.8459 -2.2005 1.6243 Cl 0 0 0 0 0 0 1.9574 2.4811 -1.2279 Cl 0 0 0 0 0 0 -2.4945 1.2766 1.9073 C 0 0 0 0 0 0 -3.8309 1.2308 1.7989 N 0 0 0 0 0 0 -4.3000 0.5910 0.7509 C 0 0 0 0 0 0 -3.6190 0.0051 -0.2114 N 0 0 0 0 0 0 -5.6490 0.5357 0.6448 N 0 0 0 0 0 0 -1.3880 -3.2762 -1.8224 H 0 0 0 0 0 0 -2.9699 -2.8884 -1.1408 H 0 0 0 0 0 0 -2.8057 -3.2144 -2.8627 H 0 0 0 0 0 0 -3.0162 -0.7612 -2.5195 H 0 0 0 0 0 0 -1.4744 -1.1355 -3.1786 H 0 0 0 0 0 0 0.2499 1.2072 1.8691 H 0 0 0 0 0 0 4.7191 2.0082 -0.7690 H 0 0 0 0 0 0 5.9196 0.1826 0.4249 H 0 0 0 0 0 0 4.6314 -1.6725 1.4729 H 0 0 0 0 0 0 -2.0905 1.7922 2.7662 H 0 0 0 0 0 0 -6.0286 0.2594 -0.2449 H 0 0 0 0 0 0 -6.1791 1.1569 1.2323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03815557 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -98.5103 > 5.05491e-05 > 1 $$$$ ZINC03815554 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.3227 4.0641 -0.9679 C 0 0 0 0 0 0 2.5144 2.9449 -0.3029 C 0 0 0 0 0 0 2.1578 1.8137 -1.2857 C 0 0 0 0 0 0 1.3891 0.7373 -0.6281 N 0 0 0 0 0 0 2.1191 -0.3581 -0.0495 C 0 0 0 0 0 0 1.3923 -1.3911 0.5652 C 0 0 0 0 0 0 -0.0583 -1.3060 0.5961 C 0 0 0 0 0 0 -0.7126 -0.2595 0.0567 C 0 0 0 0 0 0 0.0245 0.8366 -0.5892 C 0 0 0 0 0 0 -0.5683 1.8059 -1.0725 O 0 0 0 0 0 0 -2.1823 -0.2141 0.1169 C 0 0 0 0 0 0 -2.9511 -0.7550 -0.9404 C 0 0 0 0 0 0 -4.3564 -0.6682 -0.9003 C 0 0 0 0 0 0 -4.9981 -0.0367 0.1824 C 0 0 0 0 0 0 -4.2325 0.5124 1.2289 C 0 0 0 0 0 0 -2.8266 0.4310 1.1988 C 0 0 0 0 0 0 -1.9207 1.1174 2.5023 Cl 0 0 0 0 0 0 -2.1992 -1.5377 -2.2870 Cl 0 0 0 0 0 0 2.1209 -2.4515 1.1262 C 0 0 0 0 0 0 3.4613 -2.4863 1.0820 N 0 0 0 0 0 0 4.0428 -1.4657 0.4921 C 0 0 0 0 0 0 3.4701 -0.4240 -0.0735 N 0 0 0 0 0 0 5.3962 -1.4942 0.4552 N 0 0 0 0 0 0 3.5613 4.8500 -0.2509 H 0 0 0 0 0 0 4.2627 3.6861 -1.3711 H 0 0 0 0 0 0 2.7647 4.5204 -1.7863 H 0 0 0 0 0 0 1.6024 3.3676 0.1217 H 0 0 0 0 0 0 3.0863 2.5392 0.5331 H 0 0 0 0 0 0 3.0676 1.4119 -1.7324 H 0 0 0 0 0 0 1.6065 2.2220 -2.1347 H 0 0 0 0 0 0 -0.6030 -2.1104 1.0704 H 0 0 0 0 0 0 -4.9416 -1.0845 -1.7075 H 0 0 0 0 0 0 -6.0761 0.0313 0.2075 H 0 0 0 0 0 0 -4.7225 1.0030 2.0576 H 0 0 0 0 0 0 1.6256 -3.2783 1.6139 H 0 0 0 0 0 0 5.8520 -0.8571 -0.1760 H 0 0 0 0 0 0 5.8410 -2.3697 0.6740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 22 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 2 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03815554 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -101.528 > 7.12539e-05 > 1 $$$$ ZINC03815571 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.6269 -0.0142 -0.2751 C 0 0 0 0 0 0 -6.2618 -0.0099 -0.9719 C 0 0 0 0 0 0 -5.1654 -0.0092 -0.0180 N 0 0 0 0 0 0 -3.8283 -0.0057 -0.3104 C 0 0 0 0 0 0 -3.4770 -0.0026 -1.5836 N 0 0 0 0 0 0 -2.1614 0.0007 -1.8383 C 0 0 0 0 0 0 -1.2128 0.0010 -0.8050 C 0 0 0 0 0 0 0.2245 0.0046 -1.0245 C 0 0 0 0 0 0 1.0926 0.0046 0.0062 C 0 0 0 0 0 0 0.6104 0.0011 1.3960 C 0 0 0 0 0 0 1.3989 0.0011 2.3455 O 0 0 0 0 0 0 -0.7439 -0.0023 1.5854 N 0 0 0 0 0 0 -1.6946 -0.0025 0.5124 C 0 0 0 0 0 0 -3.0276 -0.0058 0.7375 N 0 0 0 0 0 0 -1.2919 -0.0060 2.9514 C 0 0 0 0 0 0 2.5392 0.0083 -0.2646 C 0 0 0 0 0 0 3.2438 -1.2145 -0.3635 C 0 0 0 0 0 0 4.6360 -1.2055 -0.5774 C 0 0 0 0 0 0 5.3302 0.0150 -0.6833 C 0 0 0 0 0 0 4.6308 1.2322 -0.5731 C 0 0 0 0 0 0 3.2386 1.2345 -0.3592 C 0 0 0 0 0 0 2.4150 2.7497 -0.2293 Cl 0 0 0 0 0 0 2.4268 -2.7337 -0.2390 Cl 0 0 0 0 0 0 -7.7526 -0.8990 0.3498 H 0 0 0 0 0 0 -7.7565 0.8678 0.3529 H 0 0 0 0 0 0 -8.4323 -0.0147 -1.0103 H 0 0 0 0 0 0 -6.1644 -0.8838 -1.6177 H 0 0 0 0 0 0 -6.1683 0.8667 -1.6146 H 0 0 0 0 0 0 -5.3747 -0.0114 0.9665 H 0 0 0 0 0 0 -1.8631 0.0033 -2.8764 H 0 0 0 0 0 0 0.5809 0.0072 -2.0450 H 0 0 0 0 0 0 -1.9154 -0.8886 3.0961 H 0 0 0 0 0 0 -0.5460 -0.0058 3.7467 H 0 0 0 0 0 0 -1.9192 0.8733 3.0993 H 0 0 0 0 0 0 5.1715 -2.1406 -0.6555 H 0 0 0 0 0 0 6.3987 0.0176 -0.8436 H 0 0 0 0 0 0 5.1623 2.1699 -0.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > ZINC03815571 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -97.4194 > 5.88994e-05 > 1 $$$$ ZINC03834090 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.0130 0.1219 2.8957 C 0 0 0 0 0 0 -0.4394 0.0390 1.5428 N 0 0 0 0 0 0 -1.3690 -0.0782 0.4578 C 0 0 0 0 0 0 -0.8629 -0.1585 -0.8480 C 0 0 0 0 0 0 0.5774 -0.1203 -1.0438 C 0 0 0 0 0 0 1.4253 -0.0108 -0.0022 C 0 0 0 0 0 0 0.9173 0.0743 1.3759 C 0 0 0 0 0 0 1.6877 0.1728 2.3351 O 0 0 0 0 0 0 2.8758 0.0235 -0.2489 C 0 0 0 0 0 0 3.6232 -1.1777 -0.2433 C 0 0 0 0 0 0 5.0182 -1.1357 -0.4343 C 0 0 0 0 0 0 5.6725 0.0970 -0.6209 C 0 0 0 0 0 0 4.9303 1.2936 -0.6148 C 0 0 0 0 0 0 3.5349 1.2630 -0.4247 C 0 0 0 0 0 0 2.6584 2.7538 -0.4241 Cl 0 0 0 0 0 0 2.8561 -2.7113 -0.0178 Cl 0 0 0 0 0 0 -1.7916 -0.2727 -1.8927 C 0 0 0 0 0 0 -3.1111 -0.3044 -1.6605 N 0 0 0 0 0 0 -3.4863 -0.2219 -0.3961 C 0 0 0 0 0 0 -2.7044 -0.1130 0.6605 N 0 0 0 0 0 0 -4.8238 -0.2553 -0.1319 N 0 0 0 0 0 0 -5.9022 -0.0649 -1.0802 C 0 0 0 0 0 0 -7.2391 -0.3584 -0.3972 C 0 0 0 0 0 0 -7.3397 0.4576 0.7564 O 0 0 0 0 0 0 -1.6015 -0.7725 3.1017 H 0 0 0 0 0 0 -0.2835 0.2199 3.6999 H 0 0 0 0 0 0 -1.6803 0.9817 2.9612 H 0 0 0 0 0 0 0.9526 -0.1827 -2.0556 H 0 0 0 0 0 0 5.5864 -2.0547 -0.4324 H 0 0 0 0 0 0 6.7432 0.1252 -0.7632 H 0 0 0 0 0 0 5.4309 2.2412 -0.7517 H 0 0 0 0 0 0 -1.4740 -0.3394 -2.9229 H 0 0 0 0 0 0 -5.0809 -0.0537 0.8239 H 0 0 0 0 0 0 -5.7582 -0.7214 -1.9395 H 0 0 0 0 0 0 -5.8720 0.9611 -1.4489 H 0 0 0 0 0 0 -8.0671 -0.1482 -1.0760 H 0 0 0 0 0 0 -7.3074 -1.4101 -0.1137 H 0 0 0 0 0 0 -8.1792 0.3062 1.1650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03834090 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -110.114 > 4.73075e-05 > 1 $$$$ ZINC03815560 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.2143 4.4131 -0.0452 C 0 0 0 0 0 0 3.6882 3.3529 -1.0193 C 0 0 0 0 0 0 2.7304 2.3606 -0.3458 C 0 0 0 0 0 0 2.2046 1.2943 -1.3255 C 0 0 0 0 0 0 1.2959 0.3384 -0.6603 N 0 0 0 0 0 0 1.8670 -0.8512 -0.0895 C 0 0 0 0 0 0 1.0058 -1.7704 0.5323 C 0 0 0 0 0 0 -0.4175 -1.4789 0.5766 C 0 0 0 0 0 0 -0.9202 -0.3484 0.0441 C 0 0 0 0 0 0 -0.0397 0.6328 -0.6071 C 0 0 0 0 0 0 -0.4914 1.6795 -1.0812 O 0 0 0 0 0 0 -2.3674 -0.0925 0.1196 C 0 0 0 0 0 0 -3.2158 -0.5089 -0.9332 C 0 0 0 0 0 0 -4.5935 -0.2210 -0.8781 C 0 0 0 0 0 0 -5.1275 0.4879 0.2151 C 0 0 0 0 0 0 -4.2812 0.9130 1.2571 C 0 0 0 0 0 0 -2.9020 0.6303 1.2120 C 0 0 0 0 0 0 -1.8945 1.1694 2.5102 Cl 0 0 0 0 0 0 -2.5971 -1.3814 -2.2922 Cl 0 0 0 0 0 0 1.5809 -2.9241 1.0875 C 0 0 0 0 0 0 2.9027 -3.1478 1.0346 N 0 0 0 0 0 0 3.6169 -2.2262 0.4276 C 0 0 0 0 0 0 3.1949 -1.1072 -0.1226 N 0 0 0 0 0 0 4.9507 -2.4527 0.3683 N 0 0 0 0 0 0 4.8903 5.1038 -0.5500 H 0 0 0 0 0 0 3.3982 4.9991 0.3788 H 0 0 0 0 0 0 4.7624 3.9556 0.7790 H 0 0 0 0 0 0 4.5309 2.8126 -1.4527 H 0 0 0 0 0 0 3.1795 3.8472 -1.8482 H 0 0 0 0 0 0 1.8901 2.9070 0.0859 H 0 0 0 0 0 0 3.2419 1.8712 0.4845 H 0 0 0 0 0 0 3.0422 0.7662 -1.7819 H 0 0 0 0 0 0 1.7090 1.7792 -2.1685 H 0 0 0 0 0 0 -1.0673 -2.1983 1.0550 H 0 0 0 0 0 0 -5.2401 -0.5425 -1.6819 H 0 0 0 0 0 0 -6.1843 0.7102 0.2516 H 0 0 0 0 0 0 -4.6877 1.4627 2.0938 H 0 0 0 0 0 0 0.9776 -3.6707 1.5828 H 0 0 0 0 0 0 5.5366 -1.6717 0.1260 H 0 0 0 0 0 0 5.3176 -3.1701 0.9707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 2 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815560 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -101.042 > 8.51915e-05 > 1 $$$$ ZINC03815548 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1393 0.5514 0.2110 C 0 0 0 0 0 0 -4.2921 0.9365 1.2677 C 0 0 0 0 0 0 -2.9172 0.6338 1.2222 C 0 0 0 0 0 0 -2.3879 -0.0689 0.1142 C 0 0 0 0 0 0 -3.2370 -0.4453 -0.9530 C 0 0 0 0 0 0 -4.6104 -0.1375 -0.8974 C 0 0 0 0 0 0 -2.6248 -1.2934 -2.3304 Cl 0 0 0 0 0 0 -0.9444 -0.3454 0.0393 C 0 0 0 0 0 0 -0.4580 -1.4834 0.5712 C 0 0 0 0 0 0 0.9610 -1.7953 0.5276 C 0 0 0 0 0 0 1.5195 -2.9591 1.0788 C 0 0 0 0 0 0 2.8378 -3.2020 1.0233 N 0 0 0 0 0 0 3.5652 -2.2889 0.4192 C 0 0 0 0 0 0 3.1593 -1.1627 -0.1288 N 0 0 0 0 0 0 1.8356 -0.8866 -0.0904 C 0 0 0 0 0 0 1.2829 0.3138 -0.6562 N 0 0 0 0 0 0 -0.0489 0.6255 -0.6069 C 0 0 0 0 0 0 -0.4844 1.6778 -1.0837 O 0 0 0 0 0 0 2.2085 1.2618 -1.3103 C 0 0 0 0 0 0 2.7711 2.2937 -0.3142 C 0 0 0 0 0 0 3.7323 3.2855 -0.9792 C 0 0 0 0 0 0 4.2290 4.1744 -0.0016 O 0 0 0 0 0 0 4.8955 -2.5347 0.3588 N 0 0 0 0 0 0 -1.9085 1.1244 2.5384 Cl 0 0 0 0 0 0 -6.1927 0.7890 0.2481 H 0 0 0 0 0 0 -4.6944 1.4710 2.1162 H 0 0 0 0 0 0 -5.2576 -0.4286 -1.7121 H 0 0 0 0 0 0 -1.1184 -2.1941 1.0481 H 0 0 0 0 0 0 0.9055 -3.6988 1.5712 H 0 0 0 0 0 0 3.0284 0.7217 -1.7841 H 0 0 0 0 0 0 1.7197 1.7777 -2.1385 H 0 0 0 0 0 0 1.9507 2.8446 0.1489 H 0 0 0 0 0 0 3.2905 1.7754 0.4934 H 0 0 0 0 0 0 4.5660 2.7593 -1.4467 H 0 0 0 0 0 0 3.2200 3.8513 -1.7589 H 0 0 0 0 0 0 4.7946 4.8079 -0.4183 H 0 0 0 0 0 0 5.4892 -1.7525 0.1407 H 0 0 0 0 0 0 5.2472 -3.2510 0.9716 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 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03815548 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -100.921 > 4.389e-05 > 1 $$$$ ZINC03815553 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5468 3.6682 -1.1514 C 0 0 0 0 0 0 2.6681 2.6614 -0.3954 C 0 0 0 0 0 0 1.5940 3.3953 0.4261 C 0 0 0 0 0 0 2.0759 1.6182 -1.3743 C 0 0 0 0 0 0 1.2800 0.5712 -0.6983 N 0 0 0 0 0 0 1.9954 -0.5035 -0.0662 C 0 0 0 0 0 0 1.2572 -1.4922 0.6051 C 0 0 0 0 0 0 -0.1919 -1.3887 0.6305 C 0 0 0 0 0 0 -0.8345 -0.3747 0.0198 C 0 0 0 0 0 0 -0.0864 0.6625 -0.7056 C 0 0 0 0 0 0 -0.6748 1.5781 -1.2885 O 0 0 0 0 0 0 -2.3037 -0.3109 0.0724 C 0 0 0 0 0 0 -3.0783 -0.9883 -0.8984 C 0 0 0 0 0 0 -4.4829 -0.8860 -0.8696 C 0 0 0 0 0 0 -5.1178 -0.1043 0.1147 C 0 0 0 0 0 0 -4.3462 0.5802 1.0732 C 0 0 0 0 0 0 -2.9411 0.4846 1.0537 C 0 0 0 0 0 0 -2.0274 1.3381 2.2491 Cl 0 0 0 0 0 0 -2.3348 -1.9537 -2.1256 Cl 0 0 0 0 0 0 1.9732 -2.5331 1.2166 C 0 0 0 0 0 0 3.3126 -2.5912 1.1665 N 0 0 0 0 0 0 3.9055 -1.6136 0.5180 C 0 0 0 0 0 0 3.3450 -0.5949 -0.0991 N 0 0 0 0 0 0 5.2579 -1.6662 0.4727 N 0 0 0 0 0 0 2.9640 4.2413 -1.8735 H 0 0 0 0 0 0 4.0155 4.3757 -0.4666 H 0 0 0 0 0 0 4.3462 3.1631 -1.6945 H 0 0 0 0 0 0 3.3177 2.1392 0.3090 H 0 0 0 0 0 0 1.0461 2.7141 1.0774 H 0 0 0 0 0 0 2.0393 4.1570 1.0665 H 0 0 0 0 0 0 0.8684 3.8892 -0.2218 H 0 0 0 0 0 0 2.8843 1.1384 -1.9275 H 0 0 0 0 0 0 1.5021 2.1301 -2.1484 H 0 0 0 0 0 0 -0.7453 -2.1517 1.1598 H 0 0 0 0 0 0 -5.0728 -1.4062 -1.6104 H 0 0 0 0 0 0 -6.1953 -0.0252 0.1308 H 0 0 0 0 0 0 -4.8309 1.1857 1.8255 H 0 0 0 0 0 0 1.4684 -3.3265 1.7479 H 0 0 0 0 0 0 5.7178 -1.0735 -0.1974 H 0 0 0 0 0 0 5.6896 -2.5365 0.7342 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 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 2 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815553 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -104.625 > 9.14071e-05 > 1 $$$$ ZINC03815522 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.3129 -3.3492 -1.1304 C 0 0 0 0 0 0 -4.2427 -3.1589 -0.0493 C 0 0 0 0 0 0 -3.0610 -2.5043 -0.5946 N 0 0 0 0 0 0 -1.9892 -2.1971 0.1425 C 0 0 0 0 0 0 -1.9062 -2.4422 1.3409 O 0 0 0 0 0 0 -1.0323 -1.5868 -0.5678 N 0 0 0 0 0 0 0.2184 -1.0495 -0.0458 C 0 0 2 0 0 0 0.2524 0.4963 -0.2739 C 0 0 2 0 0 0 1.6174 1.1043 0.1261 C 0 0 0 0 0 0 2.7683 0.3438 -0.5375 C 0 0 1 0 0 0 4.1402 0.8724 -0.0792 C 0 0 0 0 0 0 5.1978 -1.2833 -0.4962 C 0 0 2 0 0 0 3.8235 -1.9229 -0.7999 C 0 0 0 0 0 0 2.6473 -1.1447 -0.1849 C 0 0 2 0 0 0 1.3785 -1.6650 -0.6914 N 0 0 1 0 0 0 5.6255 -1.5148 0.8616 N 0 0 0 0 0 0 -0.9799 1.2802 0.3139 C 0 0 0 0 0 0 -0.7688 1.8541 1.7473 C 0 0 1 0 0 0 -1.9961 2.6249 2.2570 C 0 0 0 0 0 0 -2.3755 3.7581 1.2985 C 0 0 0 0 0 0 -2.6533 3.1957 -0.0989 C 0 0 0 0 0 0 -1.4572 2.4004 -0.6522 C 0 0 2 0 0 0 -1.9764 1.7067 -2.2163 Cl 0 0 0 0 0 0 -0.4170 0.5624 2.9252 Cl 0 0 0 0 0 0 5.2197 0.1489 -0.7496 N 0 0 1 0 0 0 -4.9473 -3.9711 -1.9482 H 0 0 0 0 0 0 -5.6338 -2.3935 -1.5461 H 0 0 0 0 0 0 -6.1945 -3.8388 -0.7151 H 0 0 0 0 0 0 -4.6405 -2.5606 0.7728 H 0 0 0 0 0 0 -3.9576 -4.1241 0.3737 H 0 0 0 0 0 0 -3.0681 -2.2736 -1.5737 H 0 0 0 0 0 0 -1.2007 -1.4147 -1.5442 H 0 0 0 0 0 0 0.2903 -1.2629 1.0227 H 0 0 0 0 0 0 0.2176 0.6016 -1.3575 H 0 0 0 0 0 0 1.6617 2.1571 -0.1519 H 0 0 0 0 0 0 1.7572 1.0498 1.2052 H 0 0 0 0 0 0 2.6875 0.4673 -1.6194 H 0 0 0 0 0 0 4.2316 1.9325 -0.3186 H 0 0 0 0 0 0 4.2449 0.7874 1.0032 H 0 0 0 0 0 0 5.9454 -1.7489 -1.1418 H 0 0 0 0 0 0 3.6967 -1.9594 -1.8832 H 0 0 0 0 0 0 3.8129 -2.9613 -0.4651 H 0 0 0 0 0 0 2.6820 -1.2704 0.8991 H 0 0 0 0 0 0 1.3530 -2.6584 -0.4985 H 0 0 0 0 0 0 6.5215 -1.0670 0.9931 H 0 0 0 0 0 0 4.9954 -1.0643 1.5061 H 0 0 0 0 0 0 -1.8276 0.6031 0.3965 H 0 0 0 0 0 0 0.0823 2.5347 1.7646 H 0 0 0 0 0 0 -1.7933 3.0319 3.2485 H 0 0 0 0 0 0 -2.8385 1.9408 2.3736 H 0 0 0 0 0 0 -1.5729 4.4955 1.2533 H 0 0 0 0 0 0 -3.2572 4.2810 1.6714 H 0 0 0 0 0 0 -2.9066 4.0080 -0.7815 H 0 0 0 0 0 0 -3.5315 2.5493 -0.0561 H 0 0 0 0 0 0 -0.6324 3.0821 -0.8643 H 0 0 0 0 0 0 5.1216 0.2910 -1.7486 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 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 17 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 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 25 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 25 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 25 56 1 0 0 0 M END > ZINC03815522 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_15_8_33 > 8_R_7_17_9_34 > 10_S_14_11_9_37 > 12_R_25_16_13_40 > 14_S_15_10_13_43 > 18_R_24_17_19_48 > 22_S_23_17_21_55 > 4.76493 > 9.31574e-05 > 1 $$$$ ZINC03834091 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.1615 3.9255 0.2881 C 0 0 0 0 0 0 -3.5257 2.9316 1.0719 O 0 0 0 0 0 0 -2.7077 2.0598 0.4728 C 0 0 0 0 0 0 -2.4561 2.0328 -0.7340 O 0 0 0 0 0 0 -2.1000 1.0655 1.4617 C 0 0 0 0 0 0 -1.1676 0.1606 0.7755 N 0 0 0 0 0 0 -1.7268 -0.9764 0.1108 C 0 0 0 0 0 0 -0.8622 -1.8048 -0.6221 C 0 0 0 0 0 0 0.5532 -1.4701 -0.6721 C 0 0 0 0 0 0 1.0434 -0.3885 -0.0338 C 0 0 0 0 0 0 0.1537 0.4979 0.7310 C 0 0 0 0 0 0 0.5808 1.5026 1.3078 O 0 0 0 0 0 0 2.4812 -0.0863 -0.1146 C 0 0 0 0 0 0 3.3589 -0.5499 0.8936 C 0 0 0 0 0 0 4.7271 -0.2201 0.8375 C 0 0 0 0 0 0 5.2228 0.5769 -0.2122 C 0 0 0 0 0 0 4.3473 1.0482 -1.2092 C 0 0 0 0 0 0 2.9773 0.7244 -1.1626 C 0 0 0 0 0 0 1.9342 1.3240 -2.4045 Cl 0 0 0 0 0 0 2.7883 -1.5324 2.1977 Cl 0 0 0 0 0 0 -1.4273 -2.9139 -1.2700 C 0 0 0 0 0 0 -2.7394 -3.1838 -1.1885 N 0 0 0 0 0 0 -3.4541 -2.3510 -0.4643 C 0 0 0 0 0 0 -3.0427 -1.2812 0.1840 N 0 0 0 0 0 0 -4.7762 -2.6299 -0.3732 N 0 0 0 0 0 0 -3.4247 4.5633 -0.2022 H 0 0 0 0 0 0 -4.7927 3.4720 -0.4772 H 0 0 0 0 0 0 -4.7891 4.5532 0.9204 H 0 0 0 0 0 0 -1.6089 1.6146 2.2651 H 0 0 0 0 0 0 -2.9023 0.4968 1.9306 H 0 0 0 0 0 0 1.2069 -2.1177 -1.2391 H 0 0 0 0 0 0 5.3960 -0.5781 1.6069 H 0 0 0 0 0 0 6.2724 0.8308 -0.2497 H 0 0 0 0 0 0 4.7240 1.6653 -2.0122 H 0 0 0 0 0 0 -0.8232 -3.5913 -1.8555 H 0 0 0 0 0 0 -5.3719 -1.8858 -0.0522 H 0 0 0 0 0 0 -5.1416 -3.2839 -1.0447 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 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 24 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 2 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC03834091 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -148.943 > 0.000110618 > 1 $$$$ ZINC03815567 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.2002 -3.0061 0.4958 C 0 0 0 0 0 0 4.1346 -3.9348 -0.4512 C 0 0 0 0 0 0 4.0552 -1.8789 0.9403 C 0 0 0 0 0 0 2.8687 -1.1619 0.2728 C 0 0 0 0 0 0 2.0882 -0.2729 1.2615 C 0 0 0 0 0 0 0.9251 0.3687 0.6145 N 0 0 0 0 0 0 1.0956 1.6826 0.0592 C 0 0 0 0 0 0 -0.0176 2.3083 -0.5206 C 0 0 0 0 0 0 -1.2872 1.5982 -0.5435 C 0 0 0 0 0 0 -1.4051 0.3488 -0.0517 C 0 0 0 0 0 0 -0.2479 -0.3318 0.5456 C 0 0 0 0 0 0 -0.3121 -1.4979 0.9482 O 0 0 0 0 0 0 -2.7081 -0.3330 -0.1056 C 0 0 0 0 0 0 -3.6557 -0.1316 0.9251 C 0 0 0 0 0 0 -4.8887 -0.8111 0.8853 C 0 0 0 0 0 0 -5.1760 -1.6984 -0.1697 C 0 0 0 0 0 0 -4.2256 -1.9128 -1.1866 C 0 0 0 0 0 0 -2.9894 -1.2383 -1.1561 C 0 0 0 0 0 0 -1.8406 -1.5314 -2.4165 Cl 0 0 0 0 0 0 -3.3283 0.9392 2.2428 Cl 0 0 0 0 0 0 0.1721 3.5866 -1.0701 C 0 0 0 0 0 0 1.3752 4.1811 -1.0514 N 0 0 0 0 0 0 2.3511 3.5046 -0.4919 C 0 0 0 0 0 0 2.2966 2.3053 0.0556 N 0 0 0 0 0 0 3.5637 4.1070 -0.4885 N 0 0 0 0 0 0 4.8415 -2.7029 -0.0165 N 0 3 0 0 0 0 6.1553 -3.6076 1.4057 H 0 0 0 0 0 0 6.7843 -3.5569 -0.2436 H 0 0 0 0 0 0 6.7488 -2.0905 0.7232 H 0 0 0 0 0 0 4.7423 -4.5045 -1.1562 H 0 0 0 0 0 0 3.9109 -4.5843 0.3972 H 0 0 0 0 0 0 3.1958 -3.7082 -0.9571 H 0 0 0 0 0 0 4.7039 -1.1172 1.3779 H 0 0 0 0 0 0 3.7090 -2.4986 1.7703 H 0 0 0 0 0 0 2.1788 -1.8895 -0.1556 H 0 0 0 0 0 0 3.2234 -0.5441 -0.5543 H 0 0 0 0 0 0 2.7474 0.4798 1.6954 H 0 0 0 0 0 0 1.7624 -0.8617 2.1216 H 0 0 0 0 0 0 -2.1414 2.1023 -0.9754 H 0 0 0 0 0 0 -5.6146 -0.6525 1.6703 H 0 0 0 0 0 0 -6.1232 -2.2184 -0.1958 H 0 0 0 0 0 0 -4.4439 -2.5989 -1.9925 H 0 0 0 0 0 0 -0.6381 4.1279 -1.5362 H 0 0 0 0 0 0 4.2249 3.7867 0.1968 H 0 0 0 0 0 0 3.5563 5.0924 -0.7015 H 0 0 0 0 0 0 4.9760 -2.1341 -0.8428 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 24 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 2 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 40 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 19 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > ZINC03815567 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -76.374 > 6.43804e-05 > 1 $$$$ ZINC03834094 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7334 1.5045 -2.3577 C 0 0 0 0 0 0 0.8886 2.4225 -1.1561 C 0 0 0 0 0 0 1.8331 3.4689 -1.2094 C 0 0 0 0 0 0 1.9929 4.3402 -0.1166 C 0 0 0 0 0 0 1.2055 4.1690 1.0356 C 0 0 0 0 0 0 0.2645 3.1243 1.0935 C 0 0 0 0 0 0 0.0989 2.2388 0.0068 C 0 0 0 0 0 0 -0.8813 1.1436 0.1135 C 0 0 0 0 0 0 -2.2436 1.4082 -0.0954 C 0 0 0 0 0 0 -3.1612 0.3533 0.0140 C 0 0 0 0 0 0 -4.5326 0.5494 -0.1911 C 0 0 0 0 0 0 -5.4067 -0.4574 -0.0767 N 0 0 0 0 0 0 -4.8891 -1.6230 0.2453 C 0 0 0 0 0 0 -3.6255 -1.9236 0.4559 N 0 0 0 0 0 0 -2.7345 -0.9251 0.3347 C 0 0 0 0 0 0 -1.4293 -1.1732 0.5432 N 0 0 0 0 0 0 -0.5110 -0.1908 0.4069 C 0 0 0 0 0 0 0.8702 -0.4080 0.6468 N 0 0 0 0 0 0 1.6384 -1.3806 0.1387 C 0 0 0 0 0 0 1.2614 -2.2043 -0.6896 O 0 0 0 0 0 0 2.9039 -1.3112 0.5916 N 0 0 0 0 0 0 4.0517 -2.1510 0.2260 C 0 0 0 0 0 0 4.3740 -2.0133 -1.2763 C 0 0 0 0 0 0 5.2574 -1.6455 1.0382 C 0 0 0 0 0 0 3.7913 -3.6267 0.5918 C 0 0 0 0 0 0 -5.7766 -2.6434 0.3755 N 0 0 0 0 0 0 -0.3182 1.3748 -2.6141 H 0 0 0 0 0 0 1.2389 1.9086 -3.2349 H 0 0 0 0 0 0 1.1578 0.5222 -2.1501 H 0 0 0 0 0 0 2.4392 3.6113 -2.0928 H 0 0 0 0 0 0 2.7158 5.1421 -0.1652 H 0 0 0 0 0 0 1.3221 4.8399 1.8746 H 0 0 0 0 0 0 -0.3337 3.0024 1.9855 H 0 0 0 0 0 0 -2.5700 2.4091 -0.3384 H 0 0 0 0 0 0 -4.9362 1.5182 -0.4467 H 0 0 0 0 0 0 1.3341 0.3436 1.1241 H 0 0 0 0 0 0 3.1030 -0.6040 1.2779 H 0 0 0 0 0 0 4.5339 -0.9727 -1.5601 H 0 0 0 0 0 0 5.2752 -2.5678 -1.5397 H 0 0 0 0 0 0 3.5695 -2.4034 -1.9013 H 0 0 0 0 0 0 5.0813 -1.7243 2.1119 H 0 0 0 0 0 0 6.1537 -2.2266 0.8161 H 0 0 0 0 0 0 5.4862 -0.6028 0.8139 H 0 0 0 0 0 0 2.9727 -4.0515 0.0091 H 0 0 0 0 0 0 4.6695 -4.2436 0.3991 H 0 0 0 0 0 0 3.5347 -3.7410 1.6455 H 0 0 0 0 0 0 -5.3949 -3.5751 0.3935 H 0 0 0 0 0 0 -6.6961 -2.5024 -0.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03834094 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -157.343 > 5.23084e-05 > 1 $$$$ ZINC03815511 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1649 -2.9764 -0.7433 C 0 0 0 0 0 0 -4.1964 -1.8332 0.2917 C 0 0 0 0 0 0 -5.0687 -2.2683 1.4827 C 0 0 0 0 0 0 -4.8039 -0.5571 -0.3275 C 0 0 0 0 0 0 -2.8516 -1.5663 0.8175 N 0 0 0 0 0 0 -1.7605 -1.1532 0.1480 C 0 0 0 0 0 0 -1.7453 -0.9531 -1.0634 O 0 0 0 0 0 0 -0.7093 -0.9601 0.9578 N 0 0 0 0 0 0 0.6139 -0.6138 0.5808 C 0 0 0 0 0 0 0.8973 0.5777 -0.1417 C 0 0 0 0 0 0 2.2404 0.8207 -0.4740 C 0 0 0 0 0 0 3.2245 -0.0786 -0.0410 C 0 0 0 0 0 0 4.5787 0.1113 -0.3421 C 0 0 0 0 0 0 5.5140 -0.7448 0.0878 N 0 0 0 0 0 0 5.0719 -1.7558 0.8032 C 0 0 0 0 0 0 3.8300 -2.0370 1.1386 N 0 0 0 0 0 0 2.8817 -1.1879 0.7084 C 0 0 0 0 0 0 1.5956 -1.4291 1.0231 N 0 0 0 0 0 0 6.0222 -2.6183 1.2494 N 0 0 0 0 0 0 -0.1251 1.5625 -0.5531 C 0 0 0 0 0 0 -0.9759 2.1721 0.3988 C 0 0 0 0 0 0 -1.9647 3.0904 -0.0020 C 0 0 0 0 0 0 -2.1140 3.4194 -1.3619 C 0 0 0 0 0 0 -1.2634 2.8321 -2.3166 C 0 0 0 0 0 0 -0.2747 1.9141 -1.9147 C 0 0 0 0 0 0 0.5475 1.3789 -2.8499 F 0 0 0 0 0 0 -0.8461 1.8764 1.7153 F 0 0 0 0 0 0 -3.7126 -3.8793 -0.3318 H 0 0 0 0 0 0 -5.1701 -3.2362 -1.0768 H 0 0 0 0 0 0 -3.5974 -2.7035 -1.6340 H 0 0 0 0 0 0 -5.1267 -1.4908 2.2457 H 0 0 0 0 0 0 -6.0900 -2.4844 1.1655 H 0 0 0 0 0 0 -4.6817 -3.1714 1.9568 H 0 0 0 0 0 0 -4.2510 -0.2298 -1.2091 H 0 0 0 0 0 0 -5.8339 -0.7234 -0.6445 H 0 0 0 0 0 0 -4.8084 0.2713 0.3816 H 0 0 0 0 0 0 -2.7550 -1.6946 1.8105 H 0 0 0 0 0 0 -0.7982 -1.2670 1.9089 H 0 0 0 0 0 0 2.5101 1.6971 -1.0459 H 0 0 0 0 0 0 4.9190 0.9540 -0.9260 H 0 0 0 0 0 0 5.7044 -3.5080 1.5969 H 0 0 0 0 0 0 6.9315 -2.5589 0.8224 H 0 0 0 0 0 0 -2.6086 3.5393 0.7398 H 0 0 0 0 0 0 -2.8751 4.1205 -1.6717 H 0 0 0 0 0 0 -1.3655 3.0793 -3.3630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC03815511 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -167.339 > 0.000104017 > 1 $$$$ ZINC03815515 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -5.0110 1.2192 -0.6469 C 0 0 0 0 0 0 -4.3993 2.2184 0.3568 C 0 0 0 0 0 0 -5.2262 2.1850 1.6544 C 0 0 0 0 0 0 -4.4313 3.6501 -0.2160 C 0 0 0 0 0 0 -3.0290 1.8269 0.7089 N 0 0 0 0 0 0 -1.9621 1.7063 -0.0973 C 0 0 0 0 0 0 -1.9768 1.9404 -1.3011 O 0 0 0 0 0 0 -0.8765 1.2759 0.5592 N 0 0 0 0 0 0 0.4064 0.9221 -0.0357 C 0 0 2 0 0 0 0.6758 -0.6009 0.1939 C 0 0 2 0 0 0 2.0961 -1.0140 -0.2618 C 0 0 0 0 0 0 3.1512 -0.0817 0.3374 C 0 0 1 0 0 0 4.5736 -0.4234 -0.1548 C 0 0 0 0 0 0 5.2765 1.8489 -0.0128 C 0 0 1 0 0 0 3.8921 2.3082 0.4908 C 0 0 0 0 0 0 2.7975 1.3658 -0.0371 C 0 0 2 0 0 0 1.4986 1.7098 0.5374 N 0 0 1 0 0 0 6.3161 2.6523 0.5726 N 0 0 0 0 0 0 -0.4578 -1.5566 -0.3356 C 0 0 0 0 0 0 -0.2221 -2.1237 -1.7674 C 0 0 1 0 0 0 -1.3499 -3.0645 -2.2182 C 0 0 0 0 0 0 -1.5370 -4.2188 -1.2286 C 0 0 0 0 0 0 -1.8415 -3.6705 0.1689 C 0 0 0 0 0 0 -0.7470 -2.7090 0.6659 C 0 0 2 0 0 0 -1.3061 -2.0550 2.2334 Cl 0 0 0 0 0 0 -0.0963 -0.8169 -2.9746 Cl 0 0 0 0 0 0 5.5462 0.4966 0.4296 N 0 0 1 0 0 0 -4.9724 0.1966 -0.2702 H 0 0 0 0 0 0 -6.0557 1.4543 -0.8526 H 0 0 0 0 0 0 -4.4884 1.2348 -1.6044 H 0 0 0 0 0 0 -4.8340 2.8783 2.3997 H 0 0 0 0 0 0 -6.2640 2.4654 1.4684 H 0 0 0 0 0 0 -5.2365 1.1892 2.0999 H 0 0 0 0 0 0 -3.8964 3.7199 -1.1641 H 0 0 0 0 0 0 -5.4540 3.9780 -0.4049 H 0 0 0 0 0 0 -3.9778 4.3673 0.4689 H 0 0 0 0 0 0 -2.8872 1.6035 1.6791 H 0 0 0 0 0 0 -0.9557 1.0931 1.5449 H 0 0 0 0 0 0 0.3838 1.1301 -1.1075 H 0 0 0 0 0 0 0.7048 -0.7004 1.2783 H 0 0 0 0 0 0 2.1812 -0.9622 -1.3466 H 0 0 0 0 0 0 2.3048 -2.0434 0.0291 H 0 0 0 0 0 0 3.1289 -0.1867 1.4241 H 0 0 0 0 0 0 4.8352 -1.4412 0.1369 H 0 0 0 0 0 0 4.6313 -0.3810 -1.2438 H 0 0 0 0 0 0 5.3362 1.9088 -1.1020 H 0 0 0 0 0 0 3.6945 3.3291 0.1619 H 0 0 0 0 0 0 3.8751 2.3247 1.5824 H 0 0 0 0 0 0 2.7504 1.4653 -1.1235 H 0 0 0 0 0 0 1.3156 2.6873 0.3508 H 0 0 0 0 0 0 7.2086 2.2951 0.2594 H 0 0 0 0 0 0 6.2574 3.5998 0.2255 H 0 0 0 0 0 0 -1.3920 -1.0029 -0.3990 H 0 0 0 0 0 0 0.7135 -2.6813 -1.8085 H 0 0 0 0 0 0 -2.2814 -2.5038 -2.3132 H 0 0 0 0 0 0 -1.1287 -3.4603 -3.2104 H 0 0 0 0 0 0 -2.3508 -4.8649 -1.5603 H 0 0 0 0 0 0 -0.6396 -4.8385 -1.2010 H 0 0 0 0 0 0 -2.8004 -3.1500 0.1474 H 0 0 0 0 0 0 -1.9587 -4.4951 0.8733 H 0 0 0 0 0 0 0.1693 -3.2677 0.8618 H 0 0 0 0 0 0 5.4511 0.4739 1.4370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 27 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 27 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 27 62 1 0 0 0 M END > ZINC03815515 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_17_10_39 > 10_R_9_19_11_40 > 12_S_16_13_11_43 > 14_S_27_18_15_46 > 16_S_17_12_15_49 > 20_R_26_19_21_54 > 24_S_25_19_23_61 > 6.47525 > 9.28188e-05 > 1 $$$$ ZINC03815526 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.8912 0.5064 -0.2043 C 0 0 0 0 0 0 4.7072 -0.9509 0.2687 C 0 0 0 0 0 0 5.7112 -1.2337 1.4004 C 0 0 0 0 0 0 4.9748 -1.9348 -0.8887 C 0 0 0 0 0 0 3.3632 -1.1510 0.8253 N 0 0 0 0 0 0 2.1760 -1.0070 0.2097 C 0 0 0 0 0 0 2.0613 -0.6933 -0.9711 O 0 0 0 0 0 0 1.1445 -1.2182 1.0396 N 0 0 0 0 0 0 -0.2390 -1.2231 0.7229 C 0 0 0 0 0 0 -0.8774 -0.0866 0.1546 C 0 0 0 0 0 0 -2.2592 -0.1767 -0.0805 C 0 0 0 0 0 0 -2.9365 -1.3501 0.2773 C 0 0 0 0 0 0 -4.3110 -1.5028 0.0572 C 0 0 0 0 0 0 -4.9527 -2.6225 0.4132 N 0 0 0 0 0 0 -4.2083 -3.5484 0.9769 C 0 0 0 0 0 0 -2.9153 -3.5173 1.2243 N 0 0 0 0 0 0 -2.2593 -2.4009 0.8665 C 0 0 0 0 0 0 -0.9365 -2.3158 1.1003 N 0 0 0 0 0 0 -4.8617 -4.6802 1.3488 N 0 0 0 0 0 0 -0.1795 1.1701 -0.1877 C 0 0 0 0 0 0 0.3542 2.0128 0.8195 C 0 0 0 0 0 0 1.0431 3.1923 0.4768 C 0 0 0 0 0 0 1.2061 3.5524 -0.8728 C 0 0 0 0 0 0 0.6691 2.7314 -1.8802 C 0 0 0 0 0 0 -0.0208 1.5519 -1.5426 C 0 0 0 0 0 0 -0.7837 0.4193 -3.0357 Br 0 0 0 0 0 0 0.1669 1.6277 2.4950 Cl 0 0 0 0 0 0 4.6782 1.2184 0.5936 H 0 0 0 0 0 0 5.9127 0.6864 -0.5408 H 0 0 0 0 0 0 4.2357 0.7481 -1.0421 H 0 0 0 0 0 0 5.6234 -2.2562 1.7706 H 0 0 0 0 0 0 6.7388 -1.1034 1.0577 H 0 0 0 0 0 0 5.5663 -0.5602 2.2462 H 0 0 0 0 0 0 4.3205 -1.7481 -1.7414 H 0 0 0 0 0 0 5.9993 -1.8490 -1.2522 H 0 0 0 0 0 0 4.8221 -2.9697 -0.5806 H 0 0 0 0 0 0 3.3454 -1.4107 1.7970 H 0 0 0 0 0 0 1.3570 -1.6008 1.9427 H 0 0 0 0 0 0 -2.7897 0.6506 -0.5297 H 0 0 0 0 0 0 -4.9034 -0.7252 -0.4024 H 0 0 0 0 0 0 -4.2954 -5.4833 1.5670 H 0 0 0 0 0 0 -5.7824 -4.8229 0.9684 H 0 0 0 0 0 0 1.4479 3.8221 1.2556 H 0 0 0 0 0 0 1.7389 4.4549 -1.1351 H 0 0 0 0 0 0 0.7883 2.9979 -2.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC03815526 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -165.929 > 0.000136359 > 1 $$$$ ZINC03815518 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3413 5.8409 1.0359 C 0 0 0 0 0 0 0.1365 5.1395 0.3979 C 0 0 0 0 0 0 0.2027 3.6983 0.6031 N 0 0 0 0 0 0 -0.7203 2.8489 0.1309 C 0 0 0 0 0 0 -1.6853 3.2311 -0.5224 O 0 0 0 0 0 0 -0.4254 1.5725 0.4141 N 0 0 0 0 0 0 -1.1810 0.4011 0.1340 C 0 0 0 0 0 0 -0.4207 -0.7733 -0.1008 C 0 0 0 0 0 0 -1.1274 -1.9648 -0.3332 C 0 0 0 0 0 0 -2.5287 -1.9398 -0.3110 C 0 0 0 0 0 0 -3.2875 -3.0945 -0.5403 C 0 0 0 0 0 0 -4.6250 -3.0691 -0.5086 N 0 0 0 0 0 0 -5.1632 -1.8950 -0.2593 C 0 0 0 0 0 0 -4.5538 -0.7531 -0.0226 N 0 0 0 0 0 0 -3.2106 -0.7616 -0.0573 C 0 0 0 0 0 0 -2.5319 0.3748 0.1780 N 0 0 0 0 0 0 -6.5213 -1.8655 -0.2326 N 0 0 0 0 0 0 1.0552 -0.7966 -0.1179 C 0 0 0 0 0 0 1.7835 -0.0676 -1.0816 C 0 0 0 0 0 0 3.1910 -0.0795 -1.1028 C 0 0 0 0 0 0 3.8860 -0.8490 -0.1374 C 0 0 0 0 0 0 3.1758 -1.5962 0.8346 C 0 0 0 0 0 0 1.7684 -1.5592 0.8298 C 0 0 0 0 0 0 3.7691 -2.3704 1.8081 O 0 0 0 0 0 0 5.1865 -2.4581 1.8306 C 0 0 0 0 0 0 3.7996 0.6780 -2.0798 O 0 0 0 0 0 0 5.2167 0.6544 -2.1688 C 0 0 0 0 0 0 1.2845 6.9185 0.8777 H 0 0 0 0 0 0 1.3787 5.6696 2.1122 H 0 0 0 0 0 0 2.2800 5.4951 0.6019 H 0 0 0 0 0 0 0.1010 5.3518 -0.6726 H 0 0 0 0 0 0 -0.7927 5.5226 0.8245 H 0 0 0 0 0 0 0.9779 3.3465 1.1382 H 0 0 0 0 0 0 0.4847 1.3916 0.7971 H 0 0 0 0 0 0 -0.5933 -2.8836 -0.5288 H 0 0 0 0 0 0 -2.8235 -4.0481 -0.7451 H 0 0 0 0 0 0 -6.9620 -1.0371 0.1326 H 0 0 0 0 0 0 -7.0122 -2.7432 -0.2075 H 0 0 0 0 0 0 1.2569 0.5151 -1.8252 H 0 0 0 0 0 0 4.9630 -0.8660 -0.1427 H 0 0 0 0 0 0 1.2319 -2.1273 1.5766 H 0 0 0 0 0 0 5.6436 -1.4833 2.0056 H 0 0 0 0 0 0 5.4930 -3.1155 2.6442 H 0 0 0 0 0 0 5.5751 -2.8798 0.9027 H 0 0 0 0 0 0 5.5346 1.2810 -3.0022 H 0 0 0 0 0 0 5.6797 1.0506 -1.2641 H 0 0 0 0 0 0 5.5883 -0.3542 -2.3550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 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 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03815518 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -148.639 > 6.76778e-05 > 1 $$$$ ZINC03815345 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.4095 -2.8625 -0.7764 C 0 0 0 0 0 0 -4.3392 -1.7209 0.2585 C 0 0 0 0 0 0 -5.2425 -2.0791 1.4520 C 0 0 0 0 0 0 -4.8359 -0.3969 -0.3591 C 0 0 0 0 0 0 -2.9749 -1.5713 0.7806 N 0 0 0 0 0 0 -1.8555 -1.2503 0.1075 C 0 0 0 0 0 0 -1.8274 -1.0562 -1.1037 O 0 0 0 0 0 0 -0.7902 -1.1450 0.9146 N 0 0 0 0 0 0 0.5529 -0.8729 0.5463 C 0 0 0 0 0 0 0.9077 0.3221 -0.1379 C 0 0 0 0 0 0 2.2697 0.5213 -0.4179 C 0 0 0 0 0 0 3.2007 -0.4349 0.0096 C 0 0 0 0 0 0 4.5700 -0.2957 -0.2482 C 0 0 0 0 0 0 5.4541 -1.2079 0.1741 N 0 0 0 0 0 0 4.9482 -2.2227 0.8400 C 0 0 0 0 0 0 3.6862 -2.4591 1.1326 N 0 0 0 0 0 0 2.7887 -1.5534 0.7092 C 0 0 0 0 0 0 1.4855 -1.7450 0.9855 N 0 0 0 0 0 0 5.8466 -3.1428 1.2787 N 0 0 0 0 0 0 -0.0627 1.3584 -0.5527 C 0 0 0 0 0 0 -0.7472 2.1427 0.4102 C 0 0 0 0 0 0 -1.6918 3.1075 0.0109 C 0 0 0 0 0 0 -1.9653 3.3109 -1.3530 C 0 0 0 0 0 0 -1.2827 2.5508 -2.3187 C 0 0 0 0 0 0 -0.3365 1.5849 -1.9261 C 0 0 0 0 0 0 0.4807 0.6893 -3.1598 Cl 0 0 0 0 0 0 -0.4367 1.9505 2.1008 Cl 0 0 0 0 0 0 -4.0356 -3.8011 -0.3662 H 0 0 0 0 0 0 -5.4343 -3.0345 -1.1069 H 0 0 0 0 0 0 -3.8232 -2.6395 -1.6689 H 0 0 0 0 0 0 -5.2309 -1.2996 2.2151 H 0 0 0 0 0 0 -6.2795 -2.2061 1.1377 H 0 0 0 0 0 0 -4.9337 -3.0123 1.9252 H 0 0 0 0 0 0 -4.2596 -0.1186 -1.2426 H 0 0 0 0 0 0 -5.8774 -0.4735 -0.6730 H 0 0 0 0 0 0 -4.7666 0.4288 0.3497 H 0 0 0 0 0 0 -2.8873 -1.7091 1.7731 H 0 0 0 0 0 0 -0.8986 -1.4639 1.8599 H 0 0 0 0 0 0 2.5911 1.4036 -0.9525 H 0 0 0 0 0 0 4.9633 0.5507 -0.7920 H 0 0 0 0 0 0 5.4804 -4.0289 1.5851 H 0 0 0 0 0 0 6.7692 -3.1094 0.8782 H 0 0 0 0 0 0 -2.2077 3.6936 0.7575 H 0 0 0 0 0 0 -2.6935 4.0482 -1.6584 H 0 0 0 0 0 0 -1.4864 2.7011 -3.3689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC03815345 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -164.75 > 7.96158e-05 > 1 $$$$ ZINC03815368 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3705 2.6598 2.4387 C 0 0 0 0 0 0 0.2865 2.9462 1.0988 C 0 0 0 0 0 0 1.1869 4.0260 0.9950 C 0 0 0 0 0 0 1.8138 4.3112 -0.2299 C 0 0 0 0 0 0 1.5413 3.5175 -1.3571 C 0 0 0 0 0 0 0.6408 2.4369 -1.2654 C 0 0 0 0 0 0 0.0041 2.1412 -0.0336 C 0 0 0 0 0 0 -0.9220 0.9974 0.0757 C 0 0 0 0 0 0 -2.3041 1.2037 -0.0508 C 0 0 0 0 0 0 -3.1643 0.1029 0.0700 C 0 0 0 0 0 0 -4.5527 0.2402 -0.0496 C 0 0 0 0 0 0 -5.3717 -0.8105 0.0770 N 0 0 0 0 0 0 -4.7833 -1.9603 0.3256 C 0 0 0 0 0 0 -3.4972 -2.2072 0.4524 N 0 0 0 0 0 0 -2.6610 -1.1639 0.3182 C 0 0 0 0 0 0 -1.3357 -1.3559 0.4409 N 0 0 0 0 0 0 -0.4723 -0.3264 0.2931 C 0 0 0 0 0 0 0.9336 -0.4702 0.4294 N 0 0 0 0 0 0 1.7148 -1.4557 -0.0326 C 0 0 0 0 0 0 1.3252 -2.3975 -0.7159 O 0 0 0 0 0 0 3.0068 -1.2636 0.2928 N 0 0 0 0 0 0 4.1708 -2.0846 -0.0645 C 0 0 0 0 0 0 4.3612 -2.1283 -1.5947 C 0 0 0 0 0 0 5.4048 -1.4167 0.5678 C 0 0 0 0 0 0 4.0326 -3.5111 0.5057 C 0 0 0 0 0 0 -5.6139 -3.0259 0.4685 N 0 0 0 0 0 0 0.3703 1.5950 -2.5017 C 0 0 0 0 0 0 -0.1780 1.6333 2.7518 H 0 0 0 0 0 0 0.0050 3.3223 3.2189 H 0 0 0 0 0 0 -1.4492 2.8014 2.3704 H 0 0 0 0 0 0 1.4021 4.6443 1.8547 H 0 0 0 0 0 0 2.5025 5.1405 -0.3060 H 0 0 0 0 0 0 2.0281 3.7451 -2.2947 H 0 0 0 0 0 0 -2.6882 2.1968 -0.2348 H 0 0 0 0 0 0 -5.0144 1.1969 -0.2454 H 0 0 0 0 0 0 1.3937 0.3487 0.7856 H 0 0 0 0 0 0 3.2179 -0.4619 0.8615 H 0 0 0 0 0 0 4.4335 -1.1271 -2.0203 H 0 0 0 0 0 0 5.2703 -2.6665 -1.8648 H 0 0 0 0 0 0 3.5340 -2.6367 -2.0921 H 0 0 0 0 0 0 5.3216 -1.3634 1.6543 H 0 0 0 0 0 0 6.3144 -1.9753 0.3422 H 0 0 0 0 0 0 5.5496 -0.4018 0.1948 H 0 0 0 0 0 0 3.1971 -4.0494 0.0557 H 0 0 0 0 0 0 4.9286 -4.1026 0.3150 H 0 0 0 0 0 0 3.8700 -3.4998 1.5839 H 0 0 0 0 0 0 -5.1891 -3.9383 0.4313 H 0 0 0 0 0 0 -6.5598 -2.9166 0.1440 H 0 0 0 0 0 0 -0.6994 1.5445 -2.7059 H 0 0 0 0 0 0 0.8575 2.0106 -3.3839 H 0 0 0 0 0 0 0.7409 0.5788 -2.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03815368 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -161.841 > 5.20043e-05 > 1 $$$$ ZINC03834096 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.4053 -1.3393 -0.8828 C 0 0 0 0 0 0 4.6594 -2.2142 0.1465 C 0 0 0 0 0 0 5.6561 -2.6732 1.2238 C 0 0 0 0 0 0 4.0274 -3.4592 -0.5108 C 0 0 0 0 0 0 3.6885 -1.4549 0.8759 O 0 0 0 0 0 0 2.6105 -0.8574 0.3161 C 0 0 0 0 0 0 2.3102 -0.8660 -0.8797 O 0 0 0 0 0 0 1.7638 -0.1316 1.3609 C 0 0 0 0 0 0 0.5770 0.4683 0.7362 N 0 0 0 0 0 0 0.7427 1.7403 0.1024 C 0 0 0 0 0 0 -0.3559 2.2865 -0.5802 C 0 0 0 0 0 0 -1.6033 1.5377 -0.6119 C 0 0 0 0 0 0 -1.7209 0.3403 -0.0036 C 0 0 0 0 0 0 -0.5802 -0.2539 0.7092 C 0 0 0 0 0 0 -0.6638 -1.3564 1.2588 O 0 0 0 0 0 0 -3.0004 -0.3837 -0.0642 C 0 0 0 0 0 0 -3.9484 -0.2323 0.9750 C 0 0 0 0 0 0 -5.1526 -0.9620 0.9367 C 0 0 0 0 0 0 -5.4120 -1.8485 -0.1261 C 0 0 0 0 0 0 -4.4633 -2.0083 -1.1542 C 0 0 0 0 0 0 -3.2560 -1.2834 -1.1257 C 0 0 0 0 0 0 -2.1157 -1.5086 -2.4060 Cl 0 0 0 0 0 0 -3.6666 0.8475 2.2964 Cl 0 0 0 0 0 0 -0.1754 3.5329 -1.1992 C 0 0 0 0 0 0 0.9947 4.1873 -1.1369 N 0 0 0 0 0 0 1.9512 3.5917 -0.4594 C 0 0 0 0 0 0 1.9052 2.4299 0.1585 N 0 0 0 0 0 0 3.1286 4.2570 -0.3874 N 0 0 0 0 0 0 5.8241 -0.4479 -0.4151 H 0 0 0 0 0 0 6.2276 -1.8880 -1.3426 H 0 0 0 0 0 0 4.7528 -1.0101 -1.6915 H 0 0 0 0 0 0 5.1648 -3.2801 1.9854 H 0 0 0 0 0 0 6.4604 -3.2717 0.7950 H 0 0 0 0 0 0 6.1131 -1.8221 1.7300 H 0 0 0 0 0 0 3.3329 -3.1952 -1.3084 H 0 0 0 0 0 0 4.7898 -4.1002 -0.9538 H 0 0 0 0 0 0 3.4778 -4.0557 0.2180 H 0 0 0 0 0 0 2.3710 0.6385 1.8353 H 0 0 0 0 0 0 1.4924 -0.8324 2.1502 H 0 0 0 0 0 0 -2.4407 1.9710 -1.1404 H 0 0 0 0 0 0 -5.8764 -0.8423 1.7299 H 0 0 0 0 0 0 -6.3352 -2.4093 -0.1499 H 0 0 0 0 0 0 -4.6571 -2.6927 -1.9675 H 0 0 0 0 0 0 -0.9751 4.0102 -1.7461 H 0 0 0 0 0 0 3.9316 3.7198 -0.1079 H 0 0 0 0 0 0 3.2568 5.0085 -1.0438 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 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 27 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 2 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03834096 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -146.581 > 5.17967e-05 > 1 $$$$ ZINC03815539 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.5014 2.1940 -0.1698 C 0 0 0 0 0 0 4.0047 1.9688 -0.1098 C 0 0 0 0 0 0 3.3217 2.0731 1.1158 C 0 0 0 0 0 0 1.9292 1.8630 1.1765 C 0 0 0 0 0 0 1.2033 1.5457 0.0015 C 0 0 0 0 0 0 1.8976 1.4404 -1.2294 C 0 0 0 0 0 0 3.2903 1.6505 -1.2792 C 0 0 0 0 0 0 1.1573 1.0926 -2.5103 C 0 0 0 0 0 0 -0.2504 1.2990 0.0656 C 0 0 0 0 0 0 -1.1449 2.3767 -0.0162 C 0 0 0 0 0 0 -2.5207 2.1181 0.0606 C 0 0 0 0 0 0 -3.4662 3.1481 -0.0172 C 0 0 0 0 0 0 -4.7784 2.8992 0.0650 N 0 0 0 0 0 0 -5.1056 1.6359 0.2300 C 0 0 0 0 0 0 -4.3093 0.5916 0.3106 N 0 0 0 0 0 0 -2.9889 0.8240 0.2216 C 0 0 0 0 0 0 -2.1263 -0.2046 0.2998 N 0 0 0 0 0 0 -0.7937 -0.0008 0.2004 C 0 0 0 0 0 0 0.1736 -1.0389 0.2888 N 0 0 0 0 0 0 0.0683 -2.3334 -0.0425 C 0 0 0 0 0 0 -0.9169 -2.8546 -0.5546 O 0 0 0 0 0 0 1.2078 -3.0040 0.2110 N 0 0 0 0 0 0 1.5115 -4.4187 -0.0405 C 0 0 0 0 0 0 1.4330 -4.7367 -1.5478 C 0 0 0 0 0 0 2.9528 -4.6627 0.4413 C 0 0 0 0 0 0 0.5608 -5.3347 0.7572 C 0 0 0 0 0 0 -6.4367 1.3821 0.3272 N 0 0 0 0 0 0 1.2236 1.9769 2.5175 C 0 0 0 0 0 0 6.0304 1.2520 -0.0238 H 0 0 0 0 0 0 5.7945 2.6067 -1.1357 H 0 0 0 0 0 0 5.8224 2.8924 0.6036 H 0 0 0 0 0 0 3.8715 2.3165 2.0138 H 0 0 0 0 0 0 3.8156 1.5677 -2.2201 H 0 0 0 0 0 0 0.3426 1.7956 -2.6852 H 0 0 0 0 0 0 1.8177 1.1267 -3.3770 H 0 0 0 0 0 0 0.7368 0.0883 -2.4494 H 0 0 0 0 0 0 -0.7699 3.3833 -0.1329 H 0 0 0 0 0 0 -3.1732 4.1799 -0.1447 H 0 0 0 0 0 0 1.0885 -0.7071 0.5400 H 0 0 0 0 0 0 1.9571 -2.4835 0.6334 H 0 0 0 0 0 0 2.0787 -4.0807 -2.1321 H 0 0 0 0 0 0 1.7373 -5.7638 -1.7517 H 0 0 0 0 0 0 0.4185 -4.6258 -1.9335 H 0 0 0 0 0 0 3.0622 -4.4544 1.5065 H 0 0 0 0 0 0 3.2505 -5.7005 0.2844 H 0 0 0 0 0 0 3.6684 -4.0380 -0.0951 H 0 0 0 0 0 0 -0.4732 -5.2361 0.4233 H 0 0 0 0 0 0 0.8314 -6.3845 0.6403 H 0 0 0 0 0 0 0.5822 -5.1069 1.8233 H 0 0 0 0 0 0 -6.7230 0.4215 0.2297 H 0 0 0 0 0 0 -7.0663 2.1103 0.0353 H 0 0 0 0 0 0 0.6956 1.0530 2.7551 H 0 0 0 0 0 0 1.9278 2.1762 3.3256 H 0 0 0 0 0 0 0.4991 2.7912 2.4973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC03815539 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -163.975 > 8.62478e-05 > 1 $$$$ ZINC03815521 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -8.6744 1.8556 1.2832 C 0 0 0 0 0 0 -8.5216 0.3472 1.0101 C 0 0 0 0 0 0 -9.1484 0.3106 -1.4200 C 0 0 0 0 0 0 -10.4484 -0.4925 -1.2450 C 0 0 0 0 0 0 -6.7686 0.5161 -0.7843 C 0 0 0 0 0 0 -5.6219 -0.0378 0.0822 C 0 0 0 0 0 0 -4.2351 0.3293 -0.4656 C 0 0 0 0 0 0 -3.2325 -0.3135 0.3683 N 0 0 1 0 0 0 -1.8852 -0.2047 -0.1538 C 0 0 2 0 0 0 -1.0021 -1.1954 0.6374 C 0 0 0 0 0 0 0.4837 -1.0145 0.2647 C 0 0 1 0 0 0 0.8434 0.4489 0.5272 C 0 0 1 0 0 0 2.3150 0.6386 0.2655 C 0 0 0 0 0 0 3.2266 -0.3524 0.3962 C 0 0 0 0 0 0 2.7999 -1.6801 0.8770 C 0 0 0 0 0 0 3.6107 -2.5388 1.2260 O 0 0 0 0 0 0 1.4562 -1.9178 0.9157 N 0 0 0 0 0 0 0.9304 -3.1844 1.4478 C 0 0 0 0 0 0 4.7296 -0.1554 0.1272 C 0 0 0 0 0 0 5.2382 1.3103 0.1846 C 0 0 2 0 0 0 6.7558 1.3886 -0.0543 C 0 0 0 0 0 0 7.1490 0.7393 -1.3889 C 0 0 0 0 0 0 6.6620 -0.7171 -1.4561 C 0 0 0 0 0 0 5.1488 -0.8379 -1.1992 C 0 0 2 0 0 0 4.2457 -0.1406 -2.5770 Cl 0 0 0 0 0 0 4.8882 2.0368 1.7781 Cl 0 0 0 0 0 0 -0.0558 1.3629 -0.3188 C 0 0 0 0 0 0 -8.1147 0.0073 -0.3881 N 0 3 0 0 0 0 -1.4536 1.1682 0.0665 N 0 0 1 0 0 0 -9.4356 2.3184 0.6550 H 0 0 0 0 0 0 -7.7404 2.4009 1.1465 H 0 0 0 0 0 0 -8.9816 2.0200 2.3173 H 0 0 0 0 0 0 -7.8035 -0.0728 1.7146 H 0 0 0 0 0 0 -9.4567 -0.1562 1.2558 H 0 0 0 0 0 0 -9.3651 1.3796 -1.4466 H 0 0 0 0 0 0 -8.7487 0.0656 -2.4058 H 0 0 0 0 0 0 -11.0097 -0.1932 -0.3595 H 0 0 0 0 0 0 -11.1104 -0.3299 -2.0974 H 0 0 0 0 0 0 -10.2618 -1.5657 -1.1863 H 0 0 0 0 0 0 -6.5741 0.2179 -1.8162 H 0 0 0 0 0 0 -6.7537 1.6071 -0.7825 H 0 0 0 0 0 0 -5.6977 0.3388 1.1030 H 0 0 0 0 0 0 -5.6992 -1.1253 0.1406 H 0 0 0 0 0 0 -4.1294 -0.0214 -1.4940 H 0 0 0 0 0 0 -4.0913 1.4112 -0.4685 H 0 0 0 0 0 0 -3.2128 0.0518 1.3134 H 0 0 0 0 0 0 -1.8555 -0.4525 -1.2177 H 0 0 0 0 0 0 -1.1293 -1.0479 1.7114 H 0 0 0 0 0 0 -1.3347 -2.2100 0.4159 H 0 0 0 0 0 0 0.5779 -1.2067 -0.8061 H 0 0 0 0 0 0 0.6883 0.6894 1.5813 H 0 0 0 0 0 0 2.6090 1.6286 -0.0448 H 0 0 0 0 0 0 0.4374 -3.7516 0.6583 H 0 0 0 0 0 0 1.6930 -3.8372 1.8752 H 0 0 0 0 0 0 0.2116 -2.9977 2.2452 H 0 0 0 0 0 0 5.2581 -0.6701 0.9321 H 0 0 0 0 0 0 4.7399 1.9228 -0.5673 H 0 0 0 0 0 0 7.0811 2.4296 -0.0402 H 0 0 0 0 0 0 7.2830 0.8925 0.7621 H 0 0 0 0 0 0 6.7283 1.3117 -2.2167 H 0 0 0 0 0 0 8.2320 0.7739 -1.5135 H 0 0 0 0 0 0 6.9131 -1.1522 -2.4243 H 0 0 0 0 0 0 7.1982 -1.3074 -0.7113 H 0 0 0 0 0 0 4.8902 -1.8980 -1.1687 H 0 0 0 0 0 0 0.0765 1.1624 -1.3837 H 0 0 0 0 0 0 0.2125 2.4077 -0.1539 H 0 0 0 0 0 0 -8.0224 -1.0005 -0.4013 H 0 0 0 0 0 0 -2.0025 1.8011 -0.4969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 27 29 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 67 1 0 0 0 29 68 1 0 0 0 M CHG 1 28 1 M END > ZINC03815521 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_29_8_10_47 > 11_S_17_12_10_50 > 12_S_11_27_13_51 > 20_S_26_19_21_57 > 24_S_25_19_23_64 > 55.7639 > 9.03827e-05 > 1 $$$$ ZINC02006382 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -9.2803 -2.1766 0.7145 C 0 0 0 0 0 0 -9.0544 -1.4609 -0.6307 C 0 0 0 0 0 0 -10.0899 0.7599 -0.0915 C 0 0 0 0 0 0 -11.2633 0.6448 -1.0793 C 0 0 0 0 0 0 -7.6653 0.4396 0.2505 C 0 0 0 0 0 0 -6.3327 -0.0666 -0.3382 C 0 0 0 0 0 0 -5.1215 0.5191 0.4008 C 0 0 0 0 0 0 -3.7840 -0.0039 -0.1395 C 0 0 0 0 0 0 -2.7157 0.5656 0.6645 N 0 0 1 0 0 0 -1.4058 0.0267 0.3585 C 0 0 2 0 0 0 -0.4443 0.4523 1.4949 C 0 0 0 0 0 0 0.9901 0.0601 1.1282 C 0 0 1 0 0 0 1.3408 0.7251 -0.2010 C 0 0 1 0 0 0 2.8075 0.4896 -0.4861 C 0 0 0 0 0 0 3.7333 0.3281 0.4920 C 0 0 0 0 0 0 3.3180 0.4226 1.9035 C 0 0 0 0 0 0 4.0918 0.5225 2.8498 O 0 0 0 0 0 0 1.9943 0.3811 2.1377 N 0 0 0 0 0 0 5.2291 0.1028 0.2190 C 0 0 0 0 0 0 5.7343 0.5612 -1.1752 C 0 0 2 0 0 0 7.2479 0.3320 -1.3271 C 0 0 0 0 0 0 7.6234 -1.1357 -1.0773 C 0 0 0 0 0 0 7.1375 -1.6003 0.3053 C 0 0 0 0 0 0 5.6281 -1.3676 0.4999 C 0 0 2 0 0 0 4.7069 -2.4824 -0.5534 Cl 0 0 0 0 0 0 5.4075 2.2990 -1.4254 Cl 0 0 0 0 0 0 0.3754 0.2173 -1.2823 C 0 0 0 0 0 0 -8.8693 0.0191 -0.5240 N 0 3 0 0 0 0 -0.9941 0.5945 -0.9210 N 0 0 1 0 0 0 -8.4317 -2.0712 1.3908 H 0 0 0 0 0 0 -10.1736 -1.8238 1.2302 H 0 0 0 0 0 0 -9.4168 -3.2470 0.5518 H 0 0 0 0 0 0 -9.8882 -1.6825 -1.2969 H 0 0 0 0 0 0 -8.1925 -1.9035 -1.1304 H 0 0 0 0 0 0 -10.4017 0.4423 0.9047 H 0 0 0 0 0 0 -9.8484 1.8206 -0.0006 H 0 0 0 0 0 0 -11.6860 -0.3597 -1.1126 H 0 0 0 0 0 0 -12.0754 1.3095 -0.7795 H 0 0 0 0 0 0 -10.9754 0.9298 -2.0921 H 0 0 0 0 0 0 -7.7590 0.1333 1.2938 H 0 0 0 0 0 0 -7.6261 1.5305 0.2663 H 0 0 0 0 0 0 -6.2622 0.1926 -1.3958 H 0 0 0 0 0 0 -6.2722 -1.1535 -0.2733 H 0 0 0 0 0 0 -5.1941 0.2770 1.4631 H 0 0 0 0 0 0 -5.1389 1.6083 0.3323 H 0 0 0 0 0 0 -3.6576 0.2694 -1.1882 H 0 0 0 0 0 0 -3.7495 -1.0929 -0.0736 H 0 0 0 0 0 0 -2.6659 1.5737 0.5820 H 0 0 0 0 0 0 -1.4405 -1.0638 0.2979 H 0 0 0 0 0 0 -0.7382 -0.0283 2.4292 H 0 0 0 0 0 0 -0.4988 1.5290 1.6649 H 0 0 0 0 0 0 1.0240 -1.0241 1.0009 H 0 0 0 0 0 0 1.2246 1.8081 -0.1199 H 0 0 0 0 0 0 3.0849 0.4625 -1.5274 H 0 0 0 0 0 0 1.7092 0.4723 3.1000 H 0 0 0 0 0 0 5.7677 0.7227 0.9387 H 0 0 0 0 0 0 5.2211 0.0180 -1.9691 H 0 0 0 0 0 0 7.5707 0.6311 -2.3251 H 0 0 0 0 0 0 7.7884 0.9708 -0.6268 H 0 0 0 0 0 0 8.7044 -1.2599 -1.1510 H 0 0 0 0 0 0 7.1902 -1.7654 -1.8556 H 0 0 0 0 0 0 7.6844 -1.0569 1.0773 H 0 0 0 0 0 0 7.3753 -2.6547 0.4516 H 0 0 0 0 0 0 5.3685 -1.6316 1.5268 H 0 0 0 0 0 0 0.4544 -0.8652 -1.3991 H 0 0 0 0 0 0 0.6239 0.6642 -2.2460 H 0 0 0 0 0 0 -8.6946 0.3377 -1.4681 H 0 0 0 0 0 0 -1.6028 0.2662 -1.6570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 55 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 27 29 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 67 1 0 0 0 29 68 1 0 0 0 M CHG 1 28 1 M END > ZINC02006382 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_29_9_11_49 > 12_S_18_13_11_52 > 13_S_12_27_14_53 > 20_S_26_19_21_57 > 24_S_25_19_23_64 > 42.2691 > 5.91137e-05 > 1 $$$$ ZINC03815559 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1867 -0.0234 3.0854 C 0 0 0 0 0 0 1.6529 -0.0114 1.6894 N 0 0 0 0 0 0 0.6396 -0.0039 0.6748 C 0 0 0 0 0 0 1.0434 0.0076 -0.6687 C 0 0 0 0 0 0 2.4650 0.0115 -0.9733 C 0 0 0 0 0 0 3.3926 0.0042 0.0040 C 0 0 0 0 0 0 2.9935 -0.0079 1.4199 C 0 0 0 0 0 0 3.8384 -0.0146 2.3202 O 0 0 0 0 0 0 4.8205 0.0085 -0.3525 C 0 0 0 0 0 0 5.5168 -1.2141 -0.5013 C 0 0 0 0 0 0 6.8936 -1.2047 -0.7987 C 0 0 0 0 0 0 7.5816 0.0158 -0.9387 C 0 0 0 0 0 0 6.8915 1.2325 -0.7785 C 0 0 0 0 0 0 5.5147 1.2347 -0.4810 C 0 0 0 0 0 0 4.7042 2.7505 -0.2914 Cl 0 0 0 0 0 0 4.7090 -2.7343 -0.3368 Cl 0 0 0 0 0 0 0.0343 0.0147 -1.6429 C 0 0 0 0 0 0 -1.2624 0.0107 -1.3104 N 0 0 0 0 0 0 -1.5406 -0.0002 -0.0188 C 0 0 0 0 0 0 -0.6765 -0.0077 0.9790 N 0 0 0 0 0 0 -2.8569 -0.0045 0.3506 N 0 0 0 0 0 0 -4.0105 0.0017 -0.5331 C 0 0 0 0 0 0 -5.3287 -0.0061 0.2523 C 0 0 0 0 0 0 -6.5549 0.0004 -0.6693 C 0 0 0 0 0 0 -7.8767 -0.0073 0.1145 C 0 0 0 0 0 0 -9.1149 -0.0009 -0.8038 C 0 0 0 0 0 0 -10.4358 -0.0085 -0.0292 C 0 0 0 0 0 0 -10.3946 -0.0189 1.2209 O 0 0 0 0 0 0 -11.4760 -0.0038 -0.7202 O 0 5 0 0 0 0 0.5710 -0.9061 3.2605 H 0 0 0 0 0 0 1.9780 -0.0289 3.8352 H 0 0 0 0 0 0 0.5694 0.8550 3.2751 H 0 0 0 0 0 0 2.7588 0.0204 -2.0134 H 0 0 0 0 0 0 7.4217 -2.1401 -0.9148 H 0 0 0 0 0 0 8.6384 0.0185 -1.1633 H 0 0 0 0 0 0 7.4179 2.1706 -0.8791 H 0 0 0 0 0 0 0.2696 0.0237 -2.6970 H 0 0 0 0 0 0 -3.0195 -0.0129 1.3440 H 0 0 0 0 0 0 -3.9553 -0.8686 -1.1884 H 0 0 0 0 0 0 -3.9570 0.8829 -1.1739 H 0 0 0 0 0 0 -5.3717 -0.8865 0.8951 H 0 0 0 0 0 0 -5.3733 0.8635 0.9097 H 0 0 0 0 0 0 -6.5247 0.8798 -1.3137 H 0 0 0 0 0 0 -6.5230 -0.8681 -1.3282 H 0 0 0 0 0 0 -7.9198 -0.8845 0.7620 H 0 0 0 0 0 0 -7.9214 0.8589 0.7764 H 0 0 0 0 0 0 -9.1105 0.8811 -1.4430 H 0 0 0 0 0 0 -9.1088 -0.8721 -1.4575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03815559 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -110.886 > 8.32621e-05 > 1 $$$$ ZINC03834108 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -9.3567 1.8130 0.7299 C 0 0 0 0 0 0 -8.4273 1.3519 -0.4044 C 0 0 0 0 0 0 -9.0792 -1.0164 -0.7226 C 0 0 0 0 0 0 -9.0024 -2.3775 -0.0120 C 0 0 0 0 0 0 -6.6966 -0.3550 -0.8822 C 0 0 0 0 0 0 -5.5207 0.0615 0.0224 C 0 0 0 0 0 0 -4.1650 -0.2619 -0.6224 C 0 0 0 0 0 0 -3.0453 0.1228 0.2188 N 0 0 0 0 0 0 -1.7196 -0.0222 -0.0956 C 0 0 0 0 0 0 -1.4264 -0.5469 -1.2701 N 0 0 0 0 0 0 -0.1187 -0.6757 -1.5481 C 0 0 0 0 0 0 0.8681 -0.2730 -0.6365 C 0 0 0 0 0 0 2.2960 -0.3896 -0.8865 C 0 0 0 0 0 0 3.2046 0.0131 0.0239 C 0 0 0 0 0 0 2.7787 0.5877 1.3092 C 0 0 0 0 0 0 3.6022 0.9597 2.1486 O 0 0 0 0 0 0 1.4328 0.6902 1.5296 N 0 0 0 0 0 0 0.4411 0.2723 0.5835 C 0 0 0 0 0 0 -0.8844 0.3889 0.8341 N 0 0 0 0 0 0 0.9399 1.2561 2.7959 C 0 0 0 0 0 0 4.6392 -0.1245 -0.2737 C 0 0 0 0 0 0 5.3326 -1.2954 0.1129 C 0 0 0 0 0 0 6.7156 -1.4031 -0.1313 C 0 0 0 0 0 0 7.4114 -0.3466 -0.7499 C 0 0 0 0 0 0 6.7233 0.8234 -1.1250 C 0 0 0 0 0 0 5.3404 0.9413 -0.8852 C 0 0 0 0 0 0 4.5271 2.3919 -1.3605 Cl 0 0 0 0 0 0 4.5098 -2.6133 0.8731 Cl 0 0 0 0 0 0 -8.0215 -0.0745 -0.2602 N 0 3 0 0 0 0 -10.3029 1.2716 0.7464 H 0 0 0 0 0 0 -8.8873 1.6998 1.7082 H 0 0 0 0 0 0 -9.6013 2.8705 0.6145 H 0 0 0 0 0 0 -7.5499 2.0000 -0.3912 H 0 0 0 0 0 0 -8.8985 1.5137 -1.3761 H 0 0 0 0 0 0 -10.0685 -0.6013 -0.5253 H 0 0 0 0 0 0 -9.0233 -1.1448 -1.8056 H 0 0 0 0 0 0 -9.0998 -2.2745 1.0697 H 0 0 0 0 0 0 -9.8150 -3.0259 -0.3444 H 0 0 0 0 0 0 -8.0728 -2.9092 -0.2166 H 0 0 0 0 0 0 -6.6284 0.1371 -1.8548 H 0 0 0 0 0 0 -6.5938 -1.4219 -1.0851 H 0 0 0 0 0 0 -5.5917 -0.4564 0.9806 H 0 0 0 0 0 0 -5.5590 1.1295 0.2398 H 0 0 0 0 0 0 -4.0819 -1.3300 -0.8317 H 0 0 0 0 0 0 -4.0633 0.2517 -1.5804 H 0 0 0 0 0 0 -3.1930 0.5226 1.1320 H 0 0 0 0 0 0 0.1399 -1.1034 -2.5057 H 0 0 0 0 0 0 2.6140 -0.8113 -1.8298 H 0 0 0 0 0 0 0.3173 0.5238 3.3102 H 0 0 0 0 0 0 1.7177 1.5623 3.4963 H 0 0 0 0 0 0 0.3275 2.1350 2.5940 H 0 0 0 0 0 0 7.2438 -2.2989 0.1623 H 0 0 0 0 0 0 8.4733 -0.4314 -0.9317 H 0 0 0 0 0 0 7.2574 1.6372 -1.5942 H 0 0 0 0 0 0 -7.9112 -0.2395 0.7311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 29 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 29 55 1 0 0 0 M CHG 1 29 1 M END > ZINC03834108 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -58.4881 > 7.24817e-05 > 1 $$$$ ZINC03834086 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.3771 -2.2034 0.1093 N 0 0 0 0 0 0 1.1048 -1.1670 0.0844 C 0 0 0 0 0 0 0.6081 0.2667 0.0141 C 0 0 0 0 0 0 1.5023 1.2790 -0.0165 C 0 0 0 0 0 0 2.9363 1.0562 0.0190 C 0 0 0 0 0 0 3.8662 2.1147 -0.0157 C 0 0 0 0 0 0 5.2460 1.8330 0.0212 C 0 0 0 0 0 0 5.6899 0.4979 0.0924 C 0 0 0 0 0 0 4.7546 -0.5539 0.1266 C 0 0 0 0 0 0 3.3723 -0.2777 0.0898 C 0 0 0 0 0 0 2.4792 -1.3261 0.1248 O 0 0 0 0 0 0 5.1876 -1.8447 0.1956 O 0 0 0 0 0 0 -0.8178 0.6610 -0.0325 C 0 0 0 0 0 0 -1.1935 1.8303 -0.1428 O 0 0 0 0 0 0 -1.6906 -0.3614 0.0499 N 0 0 0 0 0 0 -3.1136 -0.3765 0.0297 C 0 0 0 0 0 0 -3.7329 -1.6284 -0.1745 C 0 0 0 0 0 0 -5.1367 -1.7382 -0.1958 C 0 0 0 0 0 0 -5.9360 -0.5958 -0.0068 C 0 0 0 0 0 0 -5.3316 0.6559 0.2076 C 0 0 0 0 0 0 -3.9264 0.7676 0.2308 C 0 0 0 0 0 0 -6.1159 1.7559 0.3949 O 0 0 0 0 0 0 0.9257 -3.0523 0.1572 H 0 0 0 0 0 0 1.1796 2.3101 -0.0690 H 0 0 0 0 0 0 3.5278 3.1398 -0.0706 H 0 0 0 0 0 0 5.9648 2.6393 -0.0051 H 0 0 0 0 0 0 6.7477 0.2793 0.1208 H 0 0 0 0 0 0 4.4660 -2.4553 0.2123 H 0 0 0 0 0 0 -1.2342 -1.2709 0.0868 H 0 0 0 0 0 0 -3.1349 -2.5167 -0.3211 H 0 0 0 0 0 0 -5.6023 -2.6992 -0.3571 H 0 0 0 0 0 0 -7.0133 -0.6786 -0.0233 H 0 0 0 0 0 0 -3.4891 1.7363 0.4124 H 0 0 0 0 0 0 -5.6211 2.5548 0.4957 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03834086 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 23.3164 > 9.37266e-05 > 1 $$$$ ZINC03834097 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0651 -2.3661 0.0081 N 0 0 0 0 0 0 0.7720 -1.4166 0.0439 C 0 0 0 0 0 0 0.4384 0.0630 0.0740 C 0 0 0 0 0 0 1.4397 0.9700 0.0988 C 0 0 0 0 0 0 2.8473 0.5952 0.1023 C 0 0 0 0 0 0 3.9026 1.5372 0.1242 C 0 0 0 0 0 0 5.2369 1.0856 0.1273 C 0 0 0 0 0 0 5.5214 -0.2935 0.1075 C 0 0 0 0 0 0 4.4654 -1.2261 0.0845 C 0 0 0 0 0 0 3.1267 -0.7838 0.0818 C 0 0 0 0 0 0 2.1210 -1.7252 0.0594 O 0 0 0 0 0 0 6.8198 -0.7153 0.1105 O 0 0 0 0 0 0 3.6589 2.8821 0.1423 O 0 0 0 0 0 0 -0.9351 0.6148 0.0700 C 0 0 0 0 0 0 -1.1757 1.8240 0.0375 O 0 0 0 0 0 0 -1.9166 -0.3067 0.0985 N 0 0 0 0 0 0 -3.3305 -0.1593 0.0954 C 0 0 0 0 0 0 -4.0042 1.0470 0.4077 C 0 0 0 0 0 0 -5.4115 1.1003 0.3953 C 0 0 0 0 0 0 -6.1586 -0.0503 0.0792 C 0 0 0 0 0 0 -5.4972 -1.2544 -0.2204 C 0 0 0 0 0 0 -4.0906 -1.3087 -0.2088 C 0 0 0 0 0 0 -7.5206 -0.0097 0.0644 O 0 0 0 0 0 0 0.3935 -3.2684 -0.0059 H 0 0 0 0 0 0 1.2183 2.0264 0.1185 H 0 0 0 0 0 0 6.0463 1.8014 0.1444 H 0 0 0 0 0 0 4.6694 -2.2864 0.0689 H 0 0 0 0 0 0 6.9308 -1.6534 0.0957 H 0 0 0 0 0 0 2.7435 3.1141 0.1242 H 0 0 0 0 0 0 -1.5665 -1.2625 0.0682 H 0 0 0 0 0 0 -3.4665 1.9455 0.6680 H 0 0 0 0 0 0 -5.9037 2.0312 0.6338 H 0 0 0 0 0 0 -6.0702 -2.1383 -0.4595 H 0 0 0 0 0 0 -3.6013 -2.2435 -0.4411 H 0 0 0 0 0 0 -7.8772 0.8410 0.2673 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03834097 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 25.2051 > 5.46943e-05 > 1 $$$$ ZINC03834101 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0303 -2.1838 0.1610 N 0 0 0 0 0 0 0.7548 -1.1460 0.1186 C 0 0 0 0 0 0 0.2541 0.2847 0.0176 C 0 0 0 0 0 0 1.1451 1.2994 -0.0292 C 0 0 0 0 0 0 2.5798 1.0831 0.0170 C 0 0 0 0 0 0 3.5065 2.1458 -0.0346 C 0 0 0 0 0 0 4.8883 1.8730 0.0139 C 0 0 0 0 0 0 5.3278 0.5405 0.1133 C 0 0 0 0 0 0 4.4022 -0.5150 0.1643 C 0 0 0 0 0 0 3.0188 -0.2488 0.1162 C 0 0 0 0 0 0 2.1298 -1.3000 0.1679 O 0 0 0 0 0 0 4.8712 -1.7949 0.2608 O 0 0 0 0 0 0 6.6488 0.2269 0.1633 O 0 0 0 0 0 0 -1.1730 0.6733 -0.0430 C 0 0 0 0 0 0 -1.5512 1.8390 -0.1788 O 0 0 0 0 0 0 -2.0433 -0.3497 0.0566 N 0 0 0 0 0 0 -3.4662 -0.3687 0.0309 C 0 0 0 0 0 0 -4.0817 -1.6257 -0.1523 C 0 0 0 0 0 0 -5.4851 -1.7392 -0.1770 C 0 0 0 0 0 0 -6.2879 -0.5954 -0.0126 C 0 0 0 0 0 0 -5.6873 0.6615 0.1807 C 0 0 0 0 0 0 -4.2825 0.7771 0.2074 C 0 0 0 0 0 0 -6.4750 1.7628 0.3443 O 0 0 0 0 0 0 0.5787 -3.0315 0.2282 H 0 0 0 0 0 0 0.8188 2.3282 -0.1036 H 0 0 0 0 0 0 3.1655 3.1684 -0.1112 H 0 0 0 0 0 0 5.6075 2.6783 -0.0248 H 0 0 0 0 0 0 4.1594 -2.4174 0.2872 H 0 0 0 0 0 0 6.6946 -0.7203 0.2279 H 0 0 0 0 0 0 -1.5853 -1.2572 0.1136 H 0 0 0 0 0 0 -3.4811 -2.5152 -0.2799 H 0 0 0 0 0 0 -5.9479 -2.7041 -0.3222 H 0 0 0 0 0 0 -7.3649 -0.6811 -0.0318 H 0 0 0 0 0 0 -3.8483 1.7502 0.3726 H 0 0 0 0 0 0 -5.9831 2.5651 0.4314 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03834101 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 11.4048 > 6.66667e-05 > 1 $$$$ ZINC01609260 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -4.9997 -1.8976 -0.0029 C 0 0 0 0 0 0 -4.0918 -2.3010 -1.0011 C 0 0 0 0 0 0 -2.7722 -1.8079 -0.9949 C 0 0 0 0 0 0 -2.3562 -0.9054 0.0050 C 0 0 0 0 0 0 -3.2660 -0.5111 1.0080 C 0 0 0 0 0 0 -4.5857 -1.0030 1.0029 C 0 0 0 0 0 0 -0.9861 -0.4031 0.0074 C 0 0 0 0 0 0 0.1954 -1.0977 0.0131 C 0 0 0 0 0 0 1.2739 -0.2200 0.0220 N 0 0 0 0 0 0 0.7863 1.0849 0.0052 C 0 0 0 0 0 0 -0.6321 0.9930 -0.0132 C 0 0 0 0 0 0 -1.2938 2.2396 -0.0561 C 0 0 0 0 0 0 -0.5858 3.3760 -0.0624 N 0 0 0 0 0 0 0.7432 3.3100 -0.0264 C 0 0 0 0 0 0 1.5192 2.2320 0.0013 N 0 0 0 0 0 0 -2.6200 2.3808 -0.1046 N 0 0 0 0 0 0 2.6297 -0.6230 0.0447 C 0 0 0 0 0 0 3.5705 -0.0448 -0.8357 C 0 0 0 0 0 0 4.9137 -0.4682 -0.8165 C 0 0 0 0 0 0 5.3238 -1.4739 0.0798 C 0 0 0 0 0 0 4.3897 -2.0554 0.9586 C 0 0 0 0 0 0 3.0461 -1.6327 0.9408 C 0 0 0 0 0 0 -6.0118 -2.2761 -0.0070 H 0 0 0 0 0 0 -4.4072 -2.9885 -1.7725 H 0 0 0 0 0 0 -2.0817 -2.1181 -1.7657 H 0 0 0 0 0 0 -2.9517 0.1713 1.7854 H 0 0 0 0 0 0 -5.2786 -0.6956 1.7728 H 0 0 0 0 0 0 0.3533 -2.1669 0.0173 H 0 0 0 0 0 0 1.2591 4.2590 -0.0305 H 0 0 0 0 0 0 -3.0111 3.2883 -0.3000 H 0 0 0 0 0 0 -3.2019 1.5705 -0.2665 H 0 0 0 0 0 0 3.2676 0.7300 -1.5255 H 0 0 0 0 0 0 5.6292 -0.0176 -1.4890 H 0 0 0 0 0 0 6.3553 -1.7961 0.0952 H 0 0 0 0 0 0 4.7047 -2.8240 1.6494 H 0 0 0 0 0 0 2.3408 -2.0807 1.6254 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01609260 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -57.7059 > 0.000150553 > 1 $$$$ ZINC03815377 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -5.8869 1.5807 0.4456 C 0 0 0 0 0 0 -4.8533 2.1526 1.2121 C 0 0 0 0 0 0 -3.5291 1.6957 1.0635 C 0 0 0 0 0 0 -3.2318 0.6614 0.1483 C 0 0 0 0 0 0 -4.2723 0.0928 -0.6191 C 0 0 0 0 0 0 -5.5959 0.5504 -0.4692 C 0 0 0 0 0 0 -1.8957 0.2237 -0.0071 N 0 0 0 0 0 0 -0.8043 1.0733 -0.1476 C 0 0 0 0 0 0 0.3541 0.3493 -0.2613 C 0 0 0 0 0 0 -0.0324 -1.0382 -0.2146 C 0 0 0 0 0 0 -1.4433 -1.0931 -0.0454 C 0 0 0 0 0 0 -2.2000 -2.2199 0.0541 N 0 0 0 0 0 0 -1.4580 -3.3186 -0.0284 C 0 0 0 0 0 0 -0.1424 -3.4199 -0.2033 N 0 0 0 0 0 0 0.5897 -2.3035 -0.3000 C 0 0 0 0 0 0 1.8986 -2.4845 -0.4881 N 0 0 0 0 0 0 1.7273 0.8207 -0.4127 C 0 0 0 0 0 0 2.0535 1.7082 -1.4588 C 0 0 0 0 0 0 3.3738 2.1774 -1.6056 C 0 0 0 0 0 0 4.3724 1.7650 -0.7018 C 0 0 0 0 0 0 4.0496 0.8858 0.3494 C 0 0 0 0 0 0 2.7296 0.4171 0.4944 C 0 0 0 0 0 0 5.2709 0.3819 1.4575 Cl 0 0 0 0 0 0 -6.9034 1.9291 0.5617 H 0 0 0 0 0 0 -5.0768 2.9399 1.9174 H 0 0 0 0 0 0 -2.7464 2.1366 1.6634 H 0 0 0 0 0 0 -4.0611 -0.7008 -1.3215 H 0 0 0 0 0 0 -6.3878 0.1072 -1.0552 H 0 0 0 0 0 0 -0.9381 2.1460 -0.1491 H 0 0 0 0 0 0 -1.9942 -4.2535 0.0448 H 0 0 0 0 0 0 2.2467 -3.4131 -0.6674 H 0 0 0 0 0 0 2.4910 -1.7041 -0.7297 H 0 0 0 0 0 0 1.2920 2.0261 -2.1569 H 0 0 0 0 0 0 3.6209 2.8534 -2.4113 H 0 0 0 0 0 0 5.3857 2.1229 -0.8112 H 0 0 0 0 0 0 2.4884 -0.2533 1.3071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC03815377 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -57.6759 > 0.000119013 > 1 $$$$ ZINC03815376 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.3183 -2.5498 -0.0435 C 0 0 0 0 0 0 -4.3522 -2.7899 -1.0398 C 0 0 0 0 0 0 -3.1306 -2.0886 -1.0209 C 0 0 0 0 0 0 -2.8717 -1.1405 -0.0102 C 0 0 0 0 0 0 -3.8382 -0.9099 0.9908 C 0 0 0 0 0 0 -5.0601 -1.6101 0.9730 C 0 0 0 0 0 0 -1.6017 -0.4219 0.0051 C 0 0 0 0 0 0 -0.3229 -0.9150 0.0098 C 0 0 0 0 0 0 0.5983 0.1263 0.0339 N 0 0 0 0 0 0 -0.0950 1.3344 0.0287 C 0 0 0 0 0 0 -1.4795 1.0134 0.0014 C 0 0 0 0 0 0 -2.3351 2.1361 -0.0321 C 0 0 0 0 0 0 -1.8215 3.3725 -0.0225 N 0 0 0 0 0 0 -0.4998 3.5232 0.0206 C 0 0 0 0 0 0 0.4415 2.5858 0.0408 N 0 0 0 0 0 0 -3.6664 2.0601 -0.0870 N 0 0 0 0 0 0 2.0013 -0.0518 0.0593 C 0 0 0 0 0 0 2.8396 0.6858 -0.8046 C 0 0 0 0 0 0 4.2336 0.4851 -0.7840 C 0 0 0 0 0 0 4.8044 -0.4581 0.0956 C 0 0 0 0 0 0 3.9666 -1.1951 0.9593 C 0 0 0 0 0 0 2.5725 -0.9954 0.9407 C 0 0 0 0 0 0 6.3097 -0.6599 0.1194 C 0 0 0 0 0 0 6.6883 -1.9981 0.3723 O 0 0 0 0 0 0 -6.2551 -3.0882 -0.0572 H 0 0 0 0 0 0 -4.5476 -3.5120 -1.8192 H 0 0 0 0 0 0 -2.3950 -2.2747 -1.7900 H 0 0 0 0 0 0 -3.6425 -0.1936 1.7766 H 0 0 0 0 0 0 -5.7972 -1.4276 1.7416 H 0 0 0 0 0 0 0.0075 -1.9443 0.0035 H 0 0 0 0 0 0 -0.1452 4.5434 0.0294 H 0 0 0 0 0 0 -4.1996 2.8938 -0.2750 H 0 0 0 0 0 0 -4.1077 1.1675 -0.2600 H 0 0 0 0 0 0 2.4177 1.4126 -1.4839 H 0 0 0 0 0 0 4.8619 1.0609 -1.4474 H 0 0 0 0 0 0 4.3963 -1.9182 1.6376 H 0 0 0 0 0 0 1.9485 -1.5660 1.6127 H 0 0 0 0 0 0 6.7381 -0.3505 -0.8351 H 0 0 0 0 0 0 6.7374 -0.0148 0.8879 H 0 0 0 0 0 0 7.6316 -2.0539 0.3593 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815376 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -60.115 > 8.30826e-05 > 1 $$$$ ZINC03815366 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.8786 2.8317 -0.1022 C 0 0 0 0 0 0 3.9824 2.8724 -1.1878 C 0 0 0 0 0 0 2.8303 2.0617 -1.1818 C 0 0 0 0 0 0 2.5721 1.2027 -0.0943 C 0 0 0 0 0 0 3.4673 1.1722 0.9952 C 0 0 0 0 0 0 4.6197 1.9819 0.9905 C 0 0 0 0 0 0 1.3739 0.3698 -0.0939 C 0 0 0 0 0 0 0.0608 0.7342 -0.2411 C 0 0 0 0 0 0 -0.7640 -0.3833 -0.1707 N 0 0 0 0 0 0 0.0310 -1.5120 0.0150 C 0 0 0 0 0 0 1.3792 -1.0629 0.0558 C 0 0 0 0 0 0 2.3303 -2.0944 0.2145 C 0 0 0 0 0 0 1.9291 -3.3669 0.3261 N 0 0 0 0 0 0 0.6270 -3.6397 0.2869 C 0 0 0 0 0 0 -0.3916 -2.8014 0.1298 N 0 0 0 0 0 0 3.6495 -1.8958 0.2514 N 0 0 0 0 0 0 -2.1746 -0.3376 -0.2732 C 0 0 0 0 0 0 -2.8726 -1.2559 -1.0875 C 0 0 0 0 0 0 -4.2745 -1.1825 -1.1969 C 0 0 0 0 0 0 -4.9864 -0.1883 -0.4984 C 0 0 0 0 0 0 -4.2988 0.7370 0.3141 C 0 0 0 0 0 0 -2.8945 0.6560 0.4255 C 0 0 0 0 0 0 -5.0687 1.8027 1.0729 C 0 0 0 0 0 0 -4.3790 3.0342 1.1497 O 0 0 0 0 0 0 5.7618 3.4542 -0.1060 H 0 0 0 0 0 0 4.1778 3.5256 -2.0258 H 0 0 0 0 0 0 2.1481 2.0952 -2.0189 H 0 0 0 0 0 0 3.2699 0.5259 1.8391 H 0 0 0 0 0 0 5.3025 1.9526 1.8273 H 0 0 0 0 0 0 -0.3585 1.7203 -0.3867 H 0 0 0 0 0 0 0.3644 -4.6828 0.3852 H 0 0 0 0 0 0 4.2677 -2.6891 0.1958 H 0 0 0 0 0 0 4.0222 -0.9881 0.0092 H 0 0 0 0 0 0 -2.3369 -2.0224 -1.6290 H 0 0 0 0 0 0 -4.8024 -1.8911 -1.8183 H 0 0 0 0 0 0 -6.0619 -0.1400 -0.5889 H 0 0 0 0 0 0 -2.3741 1.3634 1.0549 H 0 0 0 0 0 0 -6.0345 1.9722 0.5947 H 0 0 0 0 0 0 -5.2686 1.4394 2.0818 H 0 0 0 0 0 0 -4.9156 3.6530 1.6217 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815366 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -61.32 > 5.94438e-05 > 1 $$$$ ZINC03832353 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.3473 1.7303 0.6841 C 0 0 0 0 0 0 4.5589 2.3702 -0.2919 C 0 0 0 0 0 0 3.2389 1.9379 -0.5264 C 0 0 0 0 0 0 2.7031 0.8610 0.2089 C 0 0 0 0 0 0 3.4930 0.2291 1.1918 C 0 0 0 0 0 0 4.8131 0.6600 1.4271 C 0 0 0 0 0 0 1.3329 0.4229 -0.0369 C 0 0 0 0 0 0 0.1696 1.1483 -0.0122 C 0 0 0 0 0 0 -0.9137 0.3267 -0.2950 N 0 0 0 0 0 0 -0.4522 -0.9630 -0.5304 C 0 0 0 0 0 0 0.9601 -0.9261 -0.3819 C 0 0 0 0 0 0 1.5977 -2.1648 -0.6119 C 0 0 0 0 0 0 0.8711 -3.2448 -0.9269 N 0 0 0 0 0 0 -0.4521 -3.1315 -1.0204 C 0 0 0 0 0 0 -1.2059 -2.0520 -0.8397 N 0 0 0 0 0 0 2.9175 -2.3501 -0.5467 N 0 0 0 0 0 0 -2.2545 0.7673 -0.3463 C 0 0 0 0 0 0 -2.6207 1.6557 -1.3808 C 0 0 0 0 0 0 -3.9399 2.1358 -1.4740 C 0 0 0 0 0 0 -4.9004 1.7314 -0.5297 C 0 0 0 0 0 0 -4.5397 0.8503 0.5074 C 0 0 0 0 0 0 -3.2171 0.3637 0.6172 C 0 0 0 0 0 0 -2.8575 -0.5931 1.7506 C 0 0 0 0 0 0 -3.6803 -0.4645 2.8959 O 0 0 0 0 0 0 6.3596 2.0623 0.8649 H 0 0 0 0 0 0 4.9665 3.1929 -0.8612 H 0 0 0 0 0 0 2.6408 2.4310 -1.2789 H 0 0 0 0 0 0 3.0863 -0.5893 1.7692 H 0 0 0 0 0 0 5.4139 0.1708 2.1801 H 0 0 0 0 0 0 0.0223 2.1979 0.2021 H 0 0 0 0 0 0 -0.9830 -4.0372 -1.2743 H 0 0 0 0 0 0 3.3073 -3.2096 -0.8993 H 0 0 0 0 0 0 3.5279 -1.5464 -0.4905 H 0 0 0 0 0 0 -1.8898 1.9659 -2.1132 H 0 0 0 0 0 0 -4.2157 2.8109 -2.2710 H 0 0 0 0 0 0 -5.9156 2.0952 -0.5985 H 0 0 0 0 0 0 -5.2872 0.5472 1.2263 H 0 0 0 0 0 0 -2.9274 -1.6155 1.3770 H 0 0 0 0 0 0 -1.8254 -0.4336 2.0641 H 0 0 0 0 0 0 -3.4113 -1.1089 3.5329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03832353 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -55.2233 > 5.43173e-05 > 1 $$$$ ZINC01609268 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.7869 -0.9128 0.7044 C 0 0 0 0 0 0 -5.8773 -1.4179 -0.2621 O 0 0 0 0 0 0 -4.5501 -1.0669 -0.1505 C 0 0 0 0 0 0 -3.6701 -1.5835 -1.1219 C 0 0 0 0 0 0 -2.2962 -1.2770 -1.0878 C 0 0 0 0 0 0 -1.7825 -0.4397 -0.0792 C 0 0 0 0 0 0 -2.6531 0.0745 0.9020 C 0 0 0 0 0 0 -4.0274 -0.2318 0.8680 C 0 0 0 0 0 0 -0.3569 -0.1304 -0.0440 C 0 0 0 0 0 0 0.7171 -0.9817 -0.0226 C 0 0 0 0 0 0 1.9059 -0.2619 0.0198 N 0 0 0 0 0 0 1.6038 1.0979 0.0089 C 0 0 0 0 0 0 0.1870 1.2036 -0.0409 C 0 0 0 0 0 0 -0.2943 2.5305 -0.0836 C 0 0 0 0 0 0 0.5641 3.5576 -0.0605 N 0 0 0 0 0 0 1.8699 3.3079 0.0040 C 0 0 0 0 0 0 2.4882 2.1324 0.0350 N 0 0 0 0 0 0 -1.5864 2.8559 -0.1606 N 0 0 0 0 0 0 3.1921 -0.8489 0.0658 C 0 0 0 0 0 0 4.2233 -0.3982 -0.7874 C 0 0 0 0 0 0 5.4944 -1.0036 -0.7455 C 0 0 0 0 0 0 5.7414 -2.0648 0.1466 C 0 0 0 0 0 0 4.7164 -2.5198 0.9984 C 0 0 0 0 0 0 3.4448 -1.9149 0.9578 C 0 0 0 0 0 0 -6.5303 -1.2520 1.7089 H 0 0 0 0 0 0 -6.8216 0.1773 0.6879 H 0 0 0 0 0 0 -7.7893 -1.2774 0.4799 H 0 0 0 0 0 0 -4.0567 -2.2223 -1.9024 H 0 0 0 0 0 0 -1.6403 -1.6813 -1.8448 H 0 0 0 0 0 0 -2.2666 0.7085 1.6875 H 0 0 0 0 0 0 -4.6581 0.1855 1.6376 H 0 0 0 0 0 0 0.7261 -2.0626 -0.0283 H 0 0 0 0 0 0 2.5122 4.1761 0.0228 H 0 0 0 0 0 0 -1.8319 3.8083 -0.3789 H 0 0 0 0 0 0 -2.2623 2.1371 -0.3783 H 0 0 0 0 0 0 4.0460 0.4175 -1.4738 H 0 0 0 0 0 0 6.2802 -0.6502 -1.3972 H 0 0 0 0 0 0 6.7178 -2.5270 0.1795 H 0 0 0 0 0 0 4.9066 -3.3312 1.6859 H 0 0 0 0 0 0 2.6693 -2.2676 1.6218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01609268 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -58.6969 > 6.62859e-05 > 1 $$$$ ZINC03815351 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.0105 2.3060 0.9735 C 0 0 0 0 0 0 -4.6102 2.1018 1.0898 O 0 0 0 0 0 0 -4.0155 1.1827 0.2531 C 0 0 0 0 0 0 -4.7093 0.4276 -0.7252 C 0 0 0 0 0 0 -4.0156 -0.4883 -1.5397 C 0 0 0 0 0 0 -2.6278 -0.6618 -1.3860 C 0 0 0 0 0 0 -1.9276 0.0751 -0.4106 C 0 0 0 0 0 0 -2.6257 0.9966 0.3958 C 0 0 0 0 0 0 -0.4863 -0.0896 -0.2470 C 0 0 0 0 0 0 0.5037 0.8579 -0.2738 C 0 0 0 0 0 0 1.7474 0.2659 -0.0844 N 0 0 0 0 0 0 1.5663 -1.1043 0.0896 C 0 0 0 0 0 0 0.1685 -1.3487 0.0016 C 0 0 0 0 0 0 -0.1960 -2.7008 0.1844 C 0 0 0 0 0 0 0.7457 -3.6271 0.4022 N 0 0 0 0 0 0 2.0228 -3.2541 0.4424 C 0 0 0 0 0 0 2.5348 -2.0356 0.3081 N 0 0 0 0 0 0 -1.4542 -3.1456 0.1696 N 0 0 0 0 0 0 2.9733 0.9717 -0.0755 C 0 0 0 0 0 0 3.9292 0.7475 0.9396 C 0 0 0 0 0 0 5.1380 1.4704 0.9481 C 0 0 0 0 0 0 5.3971 2.4236 -0.0554 C 0 0 0 0 0 0 4.4468 2.6529 -1.0690 C 0 0 0 0 0 0 3.2376 1.9304 -1.0789 C 0 0 0 0 0 0 -6.3263 3.0547 1.6998 H 0 0 0 0 0 0 -6.2787 2.6747 -0.0175 H 0 0 0 0 0 0 -6.5656 1.3903 1.1818 H 0 0 0 0 0 0 -5.7728 0.5345 -0.8733 H 0 0 0 0 0 0 -4.5487 -1.0572 -2.2874 H 0 0 0 0 0 0 -2.1003 -1.3617 -2.0193 H 0 0 0 0 0 0 -2.0938 1.5676 1.1426 H 0 0 0 0 0 0 0.4168 1.9252 -0.4215 H 0 0 0 0 0 0 2.7364 -4.0456 0.6182 H 0 0 0 0 0 0 -2.2117 -2.4781 0.2059 H 0 0 0 0 0 0 -1.6396 -4.0804 0.4961 H 0 0 0 0 0 0 3.7421 0.0163 1.7131 H 0 0 0 0 0 0 5.8669 1.2900 1.7248 H 0 0 0 0 0 0 6.3260 2.9761 -0.0490 H 0 0 0 0 0 0 4.6467 3.3814 -1.8414 H 0 0 0 0 0 0 2.5200 2.1097 -1.8661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815351 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -55.7116 > 0.000146901 > 1 $$$$ ZINC03815391 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.8641 3.1652 -1.1607 C 0 0 0 0 0 0 4.5608 2.6223 -1.3108 O 0 0 0 0 0 0 4.1186 1.7222 -0.3660 C 0 0 0 0 0 0 4.8813 1.2978 0.7507 C 0 0 0 0 0 0 4.3442 0.3745 1.6687 C 0 0 0 0 0 0 3.0464 -0.1355 1.4817 C 0 0 0 0 0 0 2.2813 0.2701 0.3704 C 0 0 0 0 0 0 2.8205 1.2012 -0.5400 C 0 0 0 0 0 0 0.9305 -0.2460 0.1697 C 0 0 0 0 0 0 -0.2447 0.4394 0.0032 C 0 0 0 0 0 0 -1.3060 -0.4462 -0.1489 N 0 0 0 0 0 0 -0.8111 -1.7471 -0.0954 C 0 0 0 0 0 0 0.5945 -1.6450 0.0930 C 0 0 0 0 0 0 1.2648 -2.8869 0.1423 C 0 0 0 0 0 0 0.5742 -4.0285 0.0309 N 0 0 0 0 0 0 -0.7464 -3.9722 -0.1247 C 0 0 0 0 0 0 -1.5266 -2.9003 -0.2073 N 0 0 0 0 0 0 2.5852 -3.0197 0.2837 N 0 0 0 0 0 0 -2.6528 -0.0498 -0.3252 C 0 0 0 0 0 0 -3.4618 -0.6503 -1.3144 C 0 0 0 0 0 0 -4.7933 -0.2289 -1.4924 C 0 0 0 0 0 0 -5.3226 0.7984 -0.6875 C 0 0 0 0 0 0 -4.5220 1.4086 0.3004 C 0 0 0 0 0 0 -3.1899 0.9788 0.4792 C 0 0 0 0 0 0 -5.0980 2.5099 1.1722 C 0 0 0 0 0 0 -4.1527 3.5084 1.5003 O 0 0 0 0 0 0 5.9578 3.7250 -0.2292 H 0 0 0 0 0 0 6.6267 2.3859 -1.1935 H 0 0 0 0 0 0 6.0629 3.8550 -1.9807 H 0 0 0 0 0 0 5.8792 1.6679 0.9280 H 0 0 0 0 0 0 4.9278 0.0590 2.5211 H 0 0 0 0 0 0 2.6372 -0.8388 2.1939 H 0 0 0 0 0 0 2.2366 1.5197 -1.3911 H 0 0 0 0 0 0 -0.4120 1.5078 -0.0126 H 0 0 0 0 0 0 -1.2490 -4.9248 -0.2055 H 0 0 0 0 0 0 3.0005 -3.9217 0.1143 H 0 0 0 0 0 0 3.1738 -2.2054 0.1769 H 0 0 0 0 0 0 -3.0661 -1.4388 -1.9385 H 0 0 0 0 0 0 -5.4078 -0.6957 -2.2483 H 0 0 0 0 0 0 -6.3454 1.1151 -0.8319 H 0 0 0 0 0 0 -2.5833 1.4451 1.2421 H 0 0 0 0 0 0 -5.9408 2.9804 0.6638 H 0 0 0 0 0 0 -5.4836 2.0648 2.0903 H 0 0 0 0 0 0 -4.5782 4.1666 2.0287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03815391 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -59.2786 > 2.97436e-05 > 1 $$$$ ZINC03832343 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.9836 -3.1337 -0.1186 C 0 0 0 0 0 0 4.8865 -3.4235 0.7154 C 0 0 0 0 0 0 3.7673 -2.5681 0.7307 C 0 0 0 0 0 0 3.7427 -1.4170 -0.0828 C 0 0 0 0 0 0 4.8403 -1.1348 -0.9224 C 0 0 0 0 0 0 5.9597 -1.9892 -0.9386 C 0 0 0 0 0 0 2.5791 -0.5371 -0.0656 C 0 0 0 0 0 0 1.2626 -0.8293 -0.3090 C 0 0 0 0 0 0 0.4837 0.3180 -0.1965 N 0 0 0 0 0 0 1.3129 1.3857 0.1437 C 0 0 0 0 0 0 2.6321 0.8691 0.2405 C 0 0 0 0 0 0 3.6042 1.8266 0.6041 C 0 0 0 0 0 0 3.2436 3.0997 0.8089 N 0 0 0 0 0 0 1.9670 3.4457 0.6667 C 0 0 0 0 0 0 0.9298 2.6756 0.3486 N 0 0 0 0 0 0 4.8984 1.5513 0.7746 N 0 0 0 0 0 0 -0.9138 0.3669 -0.4058 C 0 0 0 0 0 0 -1.4792 -0.2623 -1.5361 C 0 0 0 0 0 0 -2.8692 -0.2078 -1.7600 C 0 0 0 0 0 0 -3.7072 0.4769 -0.8532 C 0 0 0 0 0 0 -3.1453 1.0963 0.2834 C 0 0 0 0 0 0 -1.7566 1.0377 0.5066 C 0 0 0 0 0 0 -5.2004 0.5475 -1.0925 C 0 0 0 0 0 0 -7.3379 -0.5707 -0.4583 C 0 0 0 0 0 0 -7.8940 -1.4196 0.6915 C 0 0 0 0 0 0 -7.1928 -1.0271 1.8595 O 0 0 0 0 0 0 -5.8677 -0.5294 -0.3418 N 0 3 0 0 0 0 6.8431 -3.7891 -0.1301 H 0 0 0 0 0 0 4.9055 -4.3011 1.3453 H 0 0 0 0 0 0 2.9327 -2.7937 1.3782 H 0 0 0 0 0 0 4.8272 -0.2596 -1.5570 H 0 0 0 0 0 0 6.7996 -1.7670 -1.5812 H 0 0 0 0 0 0 0.8224 -1.7822 -0.5651 H 0 0 0 0 0 0 1.7421 4.4873 0.8435 H 0 0 0 0 0 0 5.5202 2.2569 1.1376 H 0 0 0 0 0 0 5.2286 0.5962 0.7510 H 0 0 0 0 0 0 -0.8427 -0.7694 -2.2482 H 0 0 0 0 0 0 -3.2720 -0.6803 -2.6451 H 0 0 0 0 0 0 -3.7612 1.6368 0.9888 H 0 0 0 0 0 0 -1.3340 1.5287 1.3731 H 0 0 0 0 0 0 -5.4115 0.4534 -2.1593 H 0 0 0 0 0 0 -5.5752 1.5227 -0.7750 H 0 0 0 0 0 0 -7.7355 0.4427 -0.3735 H 0 0 0 0 0 0 -7.6473 -0.9597 -1.4299 H 0 0 0 0 0 0 -8.9675 -1.2580 0.8130 H 0 0 0 0 0 0 -7.7423 -2.4865 0.5140 H 0 0 0 0 0 0 -7.6270 -1.3955 2.6249 H 0 0 0 0 0 0 -5.4694 -1.4229 -0.5848 H 0 0 0 0 0 0 -5.7186 -0.3979 0.6556 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 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 27 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M CHG 1 27 1 M END > ZINC03832343 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -58.1396 > 0.000119814 > 1 $$$$ ZINC03832342 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.8300 3.1238 -1.1757 C 0 0 0 0 0 0 5.3028 2.3083 -2.1955 C 0 0 0 0 0 0 4.1593 1.5232 -1.9501 C 0 0 0 0 0 0 3.5413 1.5454 -0.6830 C 0 0 0 0 0 0 4.0680 2.3701 0.3330 C 0 0 0 0 0 0 5.2114 3.1552 0.0888 C 0 0 0 0 0 0 2.3539 0.7331 -0.4387 C 0 0 0 0 0 0 1.1665 0.7034 -1.1216 C 0 0 0 0 0 0 0.2945 -0.2139 -0.5419 N 0 0 0 0 0 0 0.9415 -0.8122 0.5404 C 0 0 0 0 0 0 2.2391 -0.2399 0.6160 C 0 0 0 0 0 0 3.0436 -0.7583 1.6545 C 0 0 0 0 0 0 2.5543 -1.7013 2.4693 N 0 0 0 0 0 0 1.3144 -2.1427 2.2847 C 0 0 0 0 0 0 0.4244 -1.7612 1.3714 N 0 0 0 0 0 0 4.2975 -0.3729 1.8948 N 0 0 0 0 0 0 -1.0175 -0.4798 -1.0075 C 0 0 0 0 0 0 -1.2795 -0.5282 -2.3946 C 0 0 0 0 0 0 -2.5812 -0.7903 -2.8638 C 0 0 0 0 0 0 -3.6318 -1.0117 -1.9531 C 0 0 0 0 0 0 -3.3804 -0.9683 -0.5656 C 0 0 0 0 0 0 -2.0789 -0.6899 -0.0990 C 0 0 0 0 0 0 -4.4949 -1.2195 0.4261 C 0 0 0 0 0 0 -6.1756 -0.0244 1.8264 C 0 0 0 0 0 0 -6.9361 1.3071 1.8332 C 0 0 0 0 0 0 -7.1125 1.6794 0.4766 O 0 0 0 0 0 0 -5.0795 0.0658 0.8434 N 0 3 0 0 0 0 6.7080 3.7255 -1.3637 H 0 0 0 0 0 0 5.7777 2.2838 -3.1659 H 0 0 0 0 0 0 3.7655 0.8960 -2.7366 H 0 0 0 0 0 0 3.5971 2.4019 1.3054 H 0 0 0 0 0 0 5.6137 3.7826 0.8712 H 0 0 0 0 0 0 0.8747 1.2909 -1.9810 H 0 0 0 0 0 0 0.9813 -2.9020 2.9769 H 0 0 0 0 0 0 4.8620 -0.9081 2.5362 H 0 0 0 0 0 0 4.7831 0.2004 1.2179 H 0 0 0 0 0 0 -0.4823 -0.3820 -3.1100 H 0 0 0 0 0 0 -2.7672 -0.8349 -3.9283 H 0 0 0 0 0 0 -4.6199 -1.2288 -2.3361 H 0 0 0 0 0 0 -1.8814 -0.6589 0.9632 H 0 0 0 0 0 0 -5.2579 -1.8566 -0.0255 H 0 0 0 0 0 0 -4.0997 -1.7554 1.2915 H 0 0 0 0 0 0 -6.8603 -0.8222 1.5314 H 0 0 0 0 0 0 -5.7964 -0.2738 2.8191 H 0 0 0 0 0 0 -7.9015 1.2032 2.3334 H 0 0 0 0 0 0 -6.3785 2.0860 2.3578 H 0 0 0 0 0 0 -7.7294 2.4053 0.4287 H 0 0 0 0 0 0 -4.3559 0.6801 1.1832 H 0 0 0 0 0 0 -5.5134 0.5257 0.0474 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 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 27 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M CHG 1 27 1 M END > ZINC03832342 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -61.8722 > 0.000119819 > 1 $$$$ ZINC03815323 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.0703 4.4714 -0.6735 C 0 0 0 0 0 0 4.8565 3.7373 -0.7482 O 0 0 0 0 0 0 4.7918 2.5226 -0.1014 C 0 0 0 0 0 0 5.8443 1.9715 0.6710 C 0 0 0 0 0 0 5.6842 0.7222 1.3012 C 0 0 0 0 0 0 4.4778 0.0108 1.1665 C 0 0 0 0 0 0 3.4271 0.5427 0.3931 C 0 0 0 0 0 0 3.5900 1.7975 -0.2281 C 0 0 0 0 0 0 2.1665 -0.1798 0.2519 C 0 0 0 0 0 0 0.8902 0.2487 0.5072 C 0 0 0 0 0 0 -0.0234 -0.7666 0.2448 N 0 0 0 0 0 0 0.6746 -1.8853 -0.2071 C 0 0 0 0 0 0 2.0512 -1.5353 -0.2225 C 0 0 0 0 0 0 2.9034 -2.5609 -0.6886 C 0 0 0 0 0 0 2.3902 -3.7435 -1.0498 N 0 0 0 0 0 0 1.0767 -3.9366 -0.9657 C 0 0 0 0 0 0 0.1372 -3.0817 -0.5710 N 0 0 0 0 0 0 4.2260 -2.4384 -0.8124 N 0 0 0 0 0 0 -1.4220 -0.6559 0.4206 C 0 0 0 0 0 0 -2.3119 -1.0996 -0.5813 C 0 0 0 0 0 0 -3.7034 -0.9954 -0.3956 C 0 0 0 0 0 0 -4.2199 -0.4384 0.7936 C 0 0 0 0 0 0 -3.3328 0.0184 1.7924 C 0 0 0 0 0 0 -1.9405 -0.0899 1.6055 C 0 0 0 0 0 0 -5.7170 -0.3293 0.9896 C 0 0 0 0 0 0 -7.6580 1.1390 0.4430 C 0 0 0 0 0 0 -8.0504 2.1792 -0.6134 C 0 0 0 0 0 0 -7.3663 1.8241 -1.8035 O 0 0 0 0 0 0 -6.2038 0.9069 0.3545 N 0 3 0 0 0 0 6.3060 4.7486 0.3548 H 0 0 0 0 0 0 6.9036 3.9089 -1.0969 H 0 0 0 0 0 0 5.9699 5.3925 -1.2476 H 0 0 0 0 0 0 6.7835 2.4880 0.7988 H 0 0 0 0 0 0 6.4891 0.3099 1.8926 H 0 0 0 0 0 0 4.3613 -0.9446 1.6593 H 0 0 0 0 0 0 2.7890 2.2132 -0.8210 H 0 0 0 0 0 0 0.5656 1.2146 0.8671 H 0 0 0 0 0 0 0.7267 -4.9123 -1.2695 H 0 0 0 0 0 0 4.7490 -3.1615 -1.2813 H 0 0 0 0 0 0 4.6645 -1.5340 -0.7086 H 0 0 0 0 0 0 -1.9263 -1.5400 -1.4911 H 0 0 0 0 0 0 -4.3590 -1.3633 -1.1728 H 0 0 0 0 0 0 -3.7019 0.4379 2.7180 H 0 0 0 0 0 0 -1.2692 0.2434 2.3850 H 0 0 0 0 0 0 -6.2072 -1.2015 0.5523 H 0 0 0 0 0 0 -5.9541 -0.3273 2.0552 H 0 0 0 0 0 0 -8.1860 0.2063 0.2336 H 0 0 0 0 0 0 -7.9479 1.4571 1.4459 H 0 0 0 0 0 0 -9.1306 2.1834 -0.7757 H 0 0 0 0 0 0 -7.7613 3.1881 -0.3116 H 0 0 0 0 0 0 -7.7160 2.3333 -2.5304 H 0 0 0 0 0 0 -5.6972 1.7036 0.7078 H 0 0 0 0 0 0 -6.0365 0.8683 -0.6479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 29 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 29 1 M END > ZINC03815323 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -56.5852 > 6.90575e-05 > 1 $$$$ ZINC03815324 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -7.7990 -0.6719 -1.0182 C 0 0 0 0 0 0 -5.6023 0.3912 -0.5121 C 0 0 0 0 0 0 -5.0248 -0.7119 0.3950 C 0 0 0 0 0 0 -3.5111 -0.7432 0.3356 C 0 0 0 0 0 0 -2.7449 -0.0939 1.3269 C 0 0 0 0 0 0 -1.3379 -0.1330 1.2725 C 0 0 0 0 0 0 -0.6835 -0.8221 0.2283 C 0 0 0 0 0 0 -1.4531 -1.4625 -0.7667 C 0 0 0 0 0 0 -2.8592 -1.4271 -0.7120 C 0 0 0 0 0 0 0.7298 -0.8541 0.1818 N 0 0 0 0 0 0 1.5504 0.2515 0.3774 C 0 0 0 0 0 0 2.8691 -0.1098 0.2857 C 0 0 0 0 0 0 2.8820 -1.5203 -0.0081 C 0 0 0 0 0 0 1.5341 -1.9669 -0.0578 C 0 0 0 0 0 0 1.1107 -3.2378 -0.3004 N 0 0 0 0 0 0 2.1342 -4.0631 -0.4983 C 0 0 0 0 0 0 3.4351 -3.7849 -0.5012 N 0 0 0 0 0 0 3.8363 -2.5303 -0.2615 C 0 0 0 0 0 0 5.1542 -2.3254 -0.2935 N 0 0 0 0 0 0 4.0641 0.7162 0.4297 C 0 0 0 0 0 0 5.0706 0.3691 1.3524 C 0 0 0 0 0 0 6.2134 1.1787 1.4871 C 0 0 0 0 0 0 6.3528 2.3429 0.7068 C 0 0 0 0 0 0 5.3432 2.7090 -0.2178 C 0 0 0 0 0 0 4.2051 1.8871 -0.3421 C 0 0 0 0 0 0 5.3918 3.8298 -1.0176 O 0 0 0 0 0 0 6.5440 4.6569 -0.9412 C 0 0 0 0 0 0 -7.6130 1.7939 -0.9277 C 0 0 0 0 0 0 -8.8438 2.1837 -0.0943 C 0 0 0 0 0 0 -8.5489 1.8662 1.2565 O 0 0 0 0 0 0 -7.0847 0.4947 -0.4399 N 0 3 1 0 0 0 -7.5471 -1.5965 -0.4990 H 0 0 0 0 0 0 -8.8801 -0.5539 -0.9343 H 0 0 0 0 0 0 -7.5570 -0.7995 -2.0746 H 0 0 0 0 0 0 -5.1548 1.3354 -0.1959 H 0 0 0 0 0 0 -5.2918 0.2360 -1.5471 H 0 0 0 0 0 0 -5.3854 -1.6993 0.1056 H 0 0 0 0 0 0 -5.3369 -0.5607 1.4299 H 0 0 0 0 0 0 -3.2224 0.4279 2.1440 H 0 0 0 0 0 0 -0.7619 0.3537 2.0468 H 0 0 0 0 0 0 -0.9645 -1.9978 -1.5692 H 0 0 0 0 0 0 -3.4231 -1.9412 -1.4769 H 0 0 0 0 0 0 1.1324 1.2280 0.5761 H 0 0 0 0 0 0 1.8756 -5.0932 -0.6955 H 0 0 0 0 0 0 5.7615 -3.0601 -0.6213 H 0 0 0 0 0 0 5.5207 -1.3838 -0.2791 H 0 0 0 0 0 0 4.9683 -0.5194 1.9602 H 0 0 0 0 0 0 6.9845 0.9078 2.1937 H 0 0 0 0 0 0 7.2426 2.9392 0.8393 H 0 0 0 0 0 0 3.4367 2.1612 -1.0497 H 0 0 0 0 0 0 6.6643 5.0819 0.0562 H 0 0 0 0 0 0 7.4474 4.1089 -1.2126 H 0 0 0 0 0 0 6.4394 5.4856 -1.6414 H 0 0 0 0 0 0 -6.8669 2.5790 -0.7925 H 0 0 0 0 0 0 -7.8381 1.7676 -1.9957 H 0 0 0 0 0 0 -9.0623 3.2486 -0.1999 H 0 0 0 0 0 0 -9.7354 1.6393 -0.4114 H 0 0 0 0 0 0 -9.2067 2.2637 1.8212 H 0 0 0 0 0 0 -7.3423 0.5625 0.5447 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M CHG 1 31 1 M END > ZINC03815324 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 31_S_28_2_1_59 > -33.8554 > 8.5891e-05 > 1 $$$$ ZINC03815390 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.0285 5.2949 -0.0738 C 0 0 0 0 0 0 4.0530 4.2956 -0.3305 O 0 0 0 0 0 0 4.1609 3.0951 0.3371 C 0 0 0 0 0 0 5.1805 2.7912 1.2734 C 0 0 0 0 0 0 5.2084 1.5359 1.9112 C 0 0 0 0 0 0 4.2245 0.5729 1.6210 C 0 0 0 0 0 0 3.2112 0.8582 0.6848 C 0 0 0 0 0 0 3.1832 2.1195 0.0562 C 0 0 0 0 0 0 2.1798 -0.1294 0.3813 C 0 0 0 0 0 0 0.8160 -0.0038 0.4350 C 0 0 0 0 0 0 0.2042 -1.1987 0.0729 N 0 0 0 0 0 0 1.1929 -2.1267 -0.2452 C 0 0 0 0 0 0 2.4428 -1.4729 -0.0684 C 0 0 0 0 0 0 3.5643 -2.2735 -0.3777 C 0 0 0 0 0 0 3.3957 -3.5386 -0.7822 N 0 0 0 0 0 0 2.1613 -4.0254 -0.8864 C 0 0 0 0 0 0 1.0062 -3.4118 -0.6536 N 0 0 0 0 0 0 4.8281 -1.8504 -0.3090 N 0 0 0 0 0 0 -1.1953 -1.4000 0.0432 C 0 0 0 0 0 0 -1.8146 -2.0098 -1.0691 C 0 0 0 0 0 0 -3.2117 -2.1815 -1.0987 C 0 0 0 0 0 0 -4.0045 -1.7400 -0.0180 C 0 0 0 0 0 0 -3.3860 -1.1356 1.0971 C 0 0 0 0 0 0 -1.9890 -0.9632 1.1260 C 0 0 0 0 0 0 -5.5198 -1.9112 -0.0559 C 0 0 0 0 0 0 -6.2656 -0.6441 -0.5000 C 0 0 0 0 0 0 -7.4865 -0.5826 -0.3741 O 0 0 0 0 0 0 -5.5497 0.3661 -1.0085 N 0 0 0 0 0 0 -6.0838 1.6629 -1.3982 C 0 0 0 0 0 0 -6.1307 2.5981 -0.1841 C 0 0 0 0 0 0 -4.8059 2.8714 0.2339 O 0 0 0 0 0 0 5.0192 5.6015 0.9730 H 0 0 0 0 0 0 6.0291 4.9538 -0.3427 H 0 0 0 0 0 0 4.8081 6.1758 -0.6767 H 0 0 0 0 0 0 5.9509 3.5045 1.5226 H 0 0 0 0 0 0 5.9847 1.3118 2.6281 H 0 0 0 0 0 0 4.2479 -0.3864 2.1195 H 0 0 0 0 0 0 2.4063 2.3460 -0.6592 H 0 0 0 0 0 0 0.2247 0.8574 0.7134 H 0 0 0 0 0 0 2.0890 -5.0520 -1.2142 H 0 0 0 0 0 0 5.5501 -2.4160 -0.7260 H 0 0 0 0 0 0 5.0106 -0.8625 -0.2018 H 0 0 0 0 0 0 -1.2196 -2.3523 -1.9039 H 0 0 0 0 0 0 -3.6693 -2.6519 -1.9574 H 0 0 0 0 0 0 -3.9820 -0.7947 1.9319 H 0 0 0 0 0 0 -1.5310 -0.4994 1.9874 H 0 0 0 0 0 0 -5.7874 -2.7260 -0.7292 H 0 0 0 0 0 0 -5.8766 -2.1980 0.9339 H 0 0 0 0 0 0 -4.5440 0.2689 -1.0018 H 0 0 0 0 0 0 -5.4599 2.0874 -2.1854 H 0 0 0 0 0 0 -7.0831 1.5466 -1.8225 H 0 0 0 0 0 0 -6.6222 3.5346 -0.4511 H 0 0 0 0 0 0 -6.7037 2.1546 0.6324 H 0 0 0 0 0 0 -4.8394 3.4232 1.0013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03815390 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -68.6252 > 8.30931e-05 > 1 $$$$ ZINC00058174 3D Structure written by MMmdl. 28 31 0 0 1 0 999 V2000 -2.4571 -1.7992 0.0255 C 0 0 0 0 0 0 -1.0719 -1.5251 -0.0357 C 0 0 0 0 0 0 -0.7146 -0.1592 0.0187 C 0 0 0 0 0 0 0.7145 0.1769 -0.0415 C 0 0 0 0 0 0 1.0718 1.5428 0.0128 C 0 0 0 0 0 0 2.4569 1.8169 -0.0484 C 0 0 0 0 0 0 3.3952 0.7768 -0.1562 C 0 0 0 0 0 0 2.9797 -0.5629 -0.2060 C 0 0 0 0 0 0 1.6136 -0.9071 -0.1496 C 0 0 0 0 0 0 1.2310 -2.2285 -0.2002 O 0 0 0 0 0 0 -0.0690 -2.6206 -0.1501 C 0 0 0 0 0 0 -0.3788 -3.8083 -0.1974 O 0 0 0 0 0 0 3.9365 -1.5335 -0.3111 O 0 0 0 0 0 0 4.7288 1.0286 -0.2158 O 0 0 0 0 0 0 0.0688 2.6383 0.1273 C 0 0 0 0 0 0 0.3786 3.8260 0.1746 O 0 0 0 0 0 0 -1.2312 2.2462 0.1774 O 0 0 0 0 0 0 -1.6138 0.9248 0.1268 C 0 0 0 0 0 0 -2.9799 0.5806 0.1832 C 0 0 0 0 0 0 -3.3954 -0.7591 0.1334 C 0 0 0 0 0 0 -4.7290 -1.0109 0.1930 O 0 0 0 0 0 0 -3.9367 1.5512 0.2883 O 0 0 0 0 0 0 -2.8069 -2.8221 -0.0107 H 0 0 0 0 0 0 2.8067 2.8398 -0.0122 H 0 0 0 0 0 0 3.5511 -2.3988 -0.3368 H 0 0 0 0 0 0 5.1626 0.1854 -0.2853 H 0 0 0 0 0 0 -5.1627 -0.1677 0.2625 H 0 0 0 0 0 0 -3.5513 2.4165 0.3140 H 0 0 0 0 0 0 1 20 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC00058174 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -30.6223 > 0.000143656 > 1 $$$$ ZINC03815543 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -4.7869 -0.8684 -0.0330 C 0 0 0 0 0 0 -3.9174 -1.9628 0.1761 C 0 0 0 0 0 0 -2.5394 -1.6949 0.1870 C 0 0 0 0 0 0 -2.0278 -0.4225 0.0033 C 0 0 0 0 0 0 -2.8838 0.6744 -0.2057 C 0 0 0 0 0 0 -4.2830 0.4468 -0.2239 C 0 0 0 0 0 0 -5.2302 1.5943 -0.4445 C 0 0 0 0 0 0 -4.7548 2.7396 -0.6093 O 0 0 0 0 0 0 -0.5720 -0.5213 0.0759 C 0 0 0 0 0 0 0.3099 0.4980 -0.0529 C 0 0 0 0 0 0 1.7411 0.6024 -0.0139 C 0 0 0 0 0 0 2.5736 1.6821 -0.1519 C 0 0 0 0 0 0 3.9231 1.2328 -0.0260 C 0 0 0 0 0 0 3.8808 -0.1127 0.1798 C 0 0 0 0 0 0 2.5571 -0.4879 0.1917 N 0 0 0 0 0 0 5.0384 -1.0262 0.3825 C 0 0 0 0 0 0 6.3602 -0.3074 0.0287 C 0 0 0 0 0 0 6.3840 1.1752 0.4821 C 0 0 0 0 0 0 5.2123 2.0065 -0.0951 C 0 0 0 0 0 0 -0.2920 -1.9441 0.3147 C 0 0 0 0 0 0 0.7875 -2.5226 0.4495 O 0 0 0 0 0 0 -1.4733 -2.5754 0.3696 N 0 0 0 0 0 0 -6.4596 1.3615 -0.4552 O 0 5 0 0 0 0 -5.8571 -1.0203 -0.0504 H 0 0 0 0 0 0 -4.3086 -2.9582 0.3202 H 0 0 0 0 0 0 -2.5031 1.6751 -0.3511 H 0 0 0 0 0 0 -0.1536 1.4584 -0.2249 H 0 0 0 0 0 0 2.2429 2.6960 -0.3247 H 0 0 0 0 0 0 2.1897 -1.4306 0.3292 H 0 0 0 0 0 0 4.9233 -1.9315 -0.2145 H 0 0 0 0 0 0 5.0606 -1.3382 1.4271 H 0 0 0 0 0 0 6.4807 -0.3252 -1.0552 H 0 0 0 0 0 0 7.2080 -0.8558 0.4394 H 0 0 0 0 0 0 7.3345 1.6426 0.2250 H 0 0 0 0 0 0 6.3177 1.1957 1.5706 H 0 0 0 0 0 0 5.4024 2.2467 -1.1415 H 0 0 0 0 0 0 5.1058 2.9513 0.4385 H 0 0 0 0 0 0 -1.5888 -3.5622 0.5231 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 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 27 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 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 M CHG 1 23 -1 M END > ZINC03815543 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 7.29154 > 8.29455e-05 > 1 $$$$ ZINC03815533 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.0775 1.3210 -0.1076 C 0 0 0 0 0 0 -3.1360 2.3540 -0.3223 C 0 0 0 0 0 0 -1.7758 1.9990 -0.3026 C 0 0 0 0 0 0 -1.3458 0.6998 -0.0845 C 0 0 0 0 0 0 -2.2683 -0.3408 0.1323 C 0 0 0 0 0 0 -3.6422 -0.0081 0.1196 C 0 0 0 0 0 0 -4.8684 -1.2858 0.3720 S 0 0 0 0 0 0 -4.1916 -2.5883 0.4079 O 0 0 0 0 0 0 -5.7943 -0.8715 1.4330 O 0 0 0 0 0 0 -5.7457 -1.2519 -1.0820 N 0 0 0 0 0 0 0.1139 0.7075 -0.1357 C 0 0 0 0 0 0 0.9290 -0.3612 0.0266 C 0 0 0 0 0 0 2.3507 -0.5550 0.0115 C 0 0 0 0 0 0 3.1077 -1.6845 0.1830 C 0 0 0 0 0 0 4.4853 -1.3278 0.0702 C 0 0 0 0 0 0 4.5352 0.0132 -0.1615 C 0 0 0 0 0 0 3.2402 0.4755 -0.2017 N 0 0 0 0 0 0 5.7549 0.8439 -0.3621 C 0 0 0 0 0 0 7.0204 0.0464 0.0264 C 0 0 0 0 0 0 6.9525 -1.4429 -0.3989 C 0 0 0 0 0 0 5.7200 -2.1832 0.1750 C 0 0 0 0 0 0 0.4869 2.1049 -0.3984 C 0 0 0 0 0 0 1.6003 2.6102 -0.5287 O 0 0 0 0 0 0 -0.6531 2.8060 -0.4845 N 0 0 0 0 0 0 -5.1375 1.5320 -0.1107 H 0 0 0 0 0 0 -3.4554 3.3719 -0.4936 H 0 0 0 0 0 0 -1.9497 -1.3583 0.3050 H 0 0 0 0 0 0 -5.1951 -1.7117 -1.8036 H 0 0 0 0 0 0 -6.6208 -1.7494 -0.9318 H 0 0 0 0 0 0 0.4127 -1.2907 0.2116 H 0 0 0 0 0 0 2.7132 -2.6725 0.3702 H 0 0 0 0 0 0 2.9481 1.4403 -0.3629 H 0 0 0 0 0 0 5.6930 1.7665 0.2159 H 0 0 0 0 0 0 5.8151 1.1332 -1.4118 H 0 0 0 0 0 0 7.1272 0.0779 1.1114 H 0 0 0 0 0 0 7.9090 0.5289 -0.3812 H 0 0 0 0 0 0 6.9029 -1.4807 -1.4878 H 0 0 0 0 0 0 7.8662 -1.9665 -0.1171 H 0 0 0 0 0 0 5.5611 -3.1300 -0.3418 H 0 0 0 0 0 0 5.8797 -2.4140 1.2286 H 0 0 0 0 0 0 -0.6940 3.7975 -0.6580 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 24 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 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 M END > ZINC03815533 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -12.339 > 8.98871e-05 > 1 $$$$ ZINC03815532 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.4676 0.9731 -0.0080 C 0 0 0 0 0 0 -4.7495 2.1393 -0.3471 C 0 0 0 0 0 0 -3.3495 2.0541 -0.3408 C 0 0 0 0 0 0 -2.6677 0.8887 -0.0312 C 0 0 0 0 0 0 -3.3772 -0.2819 0.3081 C 0 0 0 0 0 0 -4.7975 -0.2341 0.3264 C 0 0 0 0 0 0 -5.6017 -1.4478 0.7090 C 0 0 0 0 0 0 -6.8516 -1.3631 0.7003 O 0 0 0 0 0 0 -1.2330 1.1891 -0.1159 C 0 0 0 0 0 0 -0.2039 0.3300 0.0981 C 0 0 0 0 0 0 1.2335 0.4550 0.0978 C 0 0 0 0 0 0 2.2473 -0.4586 0.2947 C 0 0 0 0 0 0 3.4867 0.2603 0.2210 C 0 0 0 0 0 0 3.2004 1.5667 -0.0283 C 0 0 0 0 0 0 1.8377 1.6722 -0.1168 N 0 0 0 0 0 0 4.1640 2.6863 -0.2019 C 0 0 0 0 0 0 5.5679 2.2658 0.2836 C 0 0 0 0 0 0 5.9265 0.8143 -0.1198 C 0 0 0 0 0 0 4.9036 -0.2331 0.3820 C 0 0 0 0 0 0 2.0896 -1.9439 0.5681 C 0 0 0 0 0 0 2.1740 -2.8477 -0.6864 C 0 0 0 0 0 0 3.5938 -3.2974 -1.0435 C 0 0 0 0 0 0 4.3316 -3.6988 -0.1145 O 0 0 0 0 0 0 -1.1634 2.6163 -0.4698 C 0 0 0 0 0 0 -0.1894 3.3559 -0.6187 O 0 0 0 0 0 0 -2.4206 3.0557 -0.6037 N 0 0 0 0 0 0 -5.0005 -2.4946 1.0331 O 0 5 0 0 0 0 3.9108 -3.2912 -2.2534 O 0 5 0 0 0 0 -6.5481 0.9890 0.0098 H 0 0 0 0 0 0 -5.2659 3.0548 -0.5901 H 0 0 0 0 0 0 -2.8682 -1.2007 0.5634 H 0 0 0 0 0 0 -0.5174 -0.6749 0.3373 H 0 0 0 0 0 0 1.3066 2.5182 -0.3198 H 0 0 0 0 0 0 4.2073 2.9479 -1.2594 H 0 0 0 0 0 0 3.8230 3.5732 0.3321 H 0 0 0 0 0 0 6.3189 2.9676 -0.0779 H 0 0 0 0 0 0 5.5883 2.3222 1.3723 H 0 0 0 0 0 0 5.9526 0.7612 -1.2090 H 0 0 0 0 0 0 6.9260 0.5464 0.2218 H 0 0 0 0 0 0 5.0412 -1.1673 -0.1587 H 0 0 0 0 0 0 5.0654 -0.4545 1.4365 H 0 0 0 0 0 0 1.1303 -2.1064 1.0561 H 0 0 0 0 0 0 2.8376 -2.2396 1.3043 H 0 0 0 0 0 0 1.6211 -3.7662 -0.4964 H 0 0 0 0 0 0 1.6989 -2.3707 -1.5431 H 0 0 0 0 0 0 -2.6714 3.9991 -0.8402 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 M CHG 2 27 -1 28 -1 M END > ZINC03815532 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 25.8405 > 8.65096e-05 > 1 $$$$ ZINC03815527 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.5738 -1.0872 0.1682 C 0 0 0 0 0 0 -3.9382 -2.3439 0.3489 C 0 0 0 0 0 0 -2.5518 -2.4063 0.1084 C 0 0 0 0 0 0 -1.8426 -1.3068 -0.3307 C 0 0 0 0 0 0 -2.4609 -0.0726 -0.5628 C 0 0 0 0 0 0 -3.8306 0.0428 -0.2636 C 0 0 0 0 0 0 -4.6215 1.6518 -0.3444 S 0 0 0 0 0 0 -5.6551 1.5816 -1.3884 O 0 0 0 0 0 0 -4.9865 2.0726 1.0156 O 0 0 0 0 0 0 -3.4101 2.7120 -0.9140 N 0 0 0 0 0 0 -0.4377 -1.6496 -0.3211 C 0 0 0 0 0 0 0.5545 -0.7579 -0.5007 C 0 0 0 0 0 0 1.9721 -0.7579 -0.3680 C 0 0 0 0 0 0 2.8309 0.3111 -0.3333 C 0 0 0 0 0 0 4.1408 -0.2238 -0.1133 C 0 0 0 0 0 0 4.0303 -1.5799 -0.0067 C 0 0 0 0 0 0 2.7008 -1.9013 -0.1431 N 0 0 0 0 0 0 5.1270 -2.5523 0.2519 C 0 0 0 0 0 0 6.5033 -1.8723 0.0778 C 0 0 0 0 0 0 6.5358 -0.4273 0.6366 C 0 0 0 0 0 0 5.4607 0.4917 0.0079 C 0 0 0 0 0 0 2.4381 1.7737 -0.4971 C 0 0 0 0 0 0 1.4175 2.2892 0.5579 C 0 0 0 0 0 0 0.1793 2.9385 -0.0748 C 0 0 0 0 0 0 -0.9514 2.5908 0.3422 O 0 0 0 0 0 0 -0.3683 -3.0523 0.0875 C 0 0 0 0 0 0 0.6163 -3.7825 0.2097 O 0 0 0 0 0 0 -1.6359 -3.4469 0.3167 N 0 0 0 0 0 0 0.3662 3.7758 -0.9804 O 0 5 0 0 0 0 -5.6237 -0.9622 0.3882 H 0 0 0 0 0 0 -4.4907 -3.1991 0.7080 H 0 0 0 0 0 0 -1.8847 0.7758 -0.8901 H 0 0 0 0 0 0 -3.7117 3.6746 -0.8188 H 0 0 0 0 0 0 -2.5225 2.6248 -0.3694 H 0 0 0 0 0 0 0.2056 0.2263 -0.7680 H 0 0 0 0 0 0 2.2787 -2.8228 -0.0605 H 0 0 0 0 0 0 5.0402 -3.4143 -0.4099 H 0 0 0 0 0 0 5.0309 -2.9254 1.2719 H 0 0 0 0 0 0 6.7291 -1.8215 -0.9880 H 0 0 0 0 0 0 7.2851 -2.4836 0.5285 H 0 0 0 0 0 0 7.5236 0.0154 0.5094 H 0 0 0 0 0 0 6.3585 -0.4770 1.7116 H 0 0 0 0 0 0 5.7648 0.8006 -0.9924 H 0 0 0 0 0 0 5.3346 1.3986 0.5999 H 0 0 0 0 0 0 3.3302 2.3968 -0.4666 H 0 0 0 0 0 0 2.0420 1.8861 -1.5078 H 0 0 0 0 0 0 1.0862 1.4818 1.2102 H 0 0 0 0 0 0 1.8904 3.0252 1.2059 H 0 0 0 0 0 0 -1.8926 -4.3647 0.6379 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 28 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 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 M CHG 1 29 -1 M END > ZINC03815527 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -43.0649 > 0.000113722 > 1 $$$$ ZINC03815213 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.5138 -2.4378 -1.2588 C 0 0 0 0 0 0 2.1535 -1.0767 -1.2208 C 0 0 0 0 0 0 2.7384 -0.2124 -0.2704 C 0 0 0 0 0 0 3.6979 -0.7172 0.6318 C 0 0 0 0 0 0 4.0593 -2.0784 0.5938 C 0 0 0 0 0 0 3.4643 -2.9381 -0.3486 C 0 0 0 0 0 0 4.9826 -2.5750 1.4650 O 0 0 0 0 0 0 2.3478 1.1945 -0.2177 C 0 0 0 0 0 0 1.0069 1.7072 -0.1686 C 0 0 0 0 0 0 1.1619 3.1094 -0.1835 C 0 0 0 0 0 0 2.5282 3.3070 -0.2081 N 0 0 0 0 0 0 3.2469 2.1527 -0.2209 N 0 0 0 0 0 0 0.1850 4.0430 -0.1705 N 0 0 0 0 0 0 -1.0136 3.4672 -0.1410 C 0 0 0 0 0 0 -1.3124 2.1711 -0.1084 N 0 0 0 0 0 0 -0.3257 1.2581 -0.1065 C 0 0 0 0 0 0 -0.6454 -0.0505 -0.0456 N 0 0 0 0 0 0 -1.7669 -0.7907 -0.1707 C 0 0 0 0 0 0 -1.6716 -2.0565 -0.7882 C 0 0 0 0 0 0 -2.8121 -2.8717 -0.9263 C 0 0 0 0 0 0 -4.0576 -2.4300 -0.4408 C 0 0 0 0 0 0 -4.1606 -1.1743 0.1863 C 0 0 0 0 0 0 -3.0195 -0.3601 0.3243 C 0 0 0 0 0 0 -5.6851 -0.6377 0.7901 Cl 0 0 0 0 0 0 2.0696 -3.0980 -1.9896 H 0 0 0 0 0 0 1.4355 -0.6912 -1.9315 H 0 0 0 0 0 0 4.1459 -0.0463 1.3504 H 0 0 0 0 0 0 3.7449 -3.9814 -0.3772 H 0 0 0 0 0 0 5.3603 -1.9230 2.0351 H 0 0 0 0 0 0 2.9814 4.2087 -0.2179 H 0 0 0 0 0 0 -1.8574 4.1413 -0.1354 H 0 0 0 0 0 0 0.1875 -0.6190 -0.0645 H 0 0 0 0 0 0 -0.7252 -2.4147 -1.1671 H 0 0 0 0 0 0 -2.7315 -3.8369 -1.4042 H 0 0 0 0 0 0 -4.9344 -3.0526 -0.5446 H 0 0 0 0 0 0 -3.1191 0.5955 0.8167 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 36 1 0 0 0 M END > ZINC03815213 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -89.3949 > 6.12389e-05 > 1 $$$$ ZINC03815082 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.3389 -0.9830 0.9271 C 0 0 0 0 0 0 -4.1969 -0.1754 0.7618 C 0 0 0 0 0 0 -3.0747 -0.6633 0.0579 C 0 0 0 0 0 0 -3.1062 -1.9734 -0.4672 C 0 0 0 0 0 0 -4.2480 -2.7827 -0.3015 C 0 0 0 0 0 0 -5.3671 -2.2868 0.3958 C 0 0 0 0 0 0 -4.2603 -4.0457 -0.8181 O 0 0 0 0 0 0 -1.9653 0.0867 -0.0966 N 0 0 0 0 0 0 -1.7496 1.4622 -0.2990 C 0 0 0 0 0 0 -0.4778 2.1350 -0.2166 C 0 0 0 0 0 0 -0.7695 3.4766 -0.5571 C 0 0 0 0 0 0 -2.1337 3.4958 -0.7593 N 0 0 0 0 0 0 -2.7269 2.2866 -0.5930 N 0 0 0 0 0 0 0.0961 4.5120 -0.6559 N 0 0 0 0 0 0 1.3354 4.1148 -0.3862 C 0 0 0 0 0 0 1.7615 2.9060 -0.0331 N 0 0 0 0 0 0 0.8806 1.8951 0.0823 C 0 0 0 0 0 0 1.3324 0.6872 0.4805 N 0 0 0 0 0 0 2.5291 0.0642 0.5252 C 0 0 0 0 0 0 3.6984 0.7212 0.9705 C 0 0 0 0 0 0 4.9279 0.0359 1.0220 C 0 0 0 0 0 0 4.9988 -1.3157 0.6347 C 0 0 0 0 0 0 3.8375 -1.9806 0.1994 C 0 0 0 0 0 0 2.6078 -1.2945 0.1488 C 0 0 0 0 0 0 3.9190 -3.6382 -0.2710 Cl 0 0 0 0 0 0 -6.1935 -0.5988 1.4638 H 0 0 0 0 0 0 -4.1887 0.8215 1.1784 H 0 0 0 0 0 0 -2.2603 -2.3712 -1.0079 H 0 0 0 0 0 0 -6.2497 -2.8944 0.5309 H 0 0 0 0 0 0 -5.0709 -4.5091 -0.6750 H 0 0 0 0 0 0 -1.1711 -0.4769 -0.3481 H 0 0 0 0 0 0 -2.6716 4.3112 -1.0088 H 0 0 0 0 0 0 2.0968 4.8779 -0.4516 H 0 0 0 0 0 0 0.5624 0.0592 0.6403 H 0 0 0 0 0 0 3.6621 1.7560 1.2794 H 0 0 0 0 0 0 5.8155 0.5497 1.3605 H 0 0 0 0 0 0 5.9406 -1.8436 0.6729 H 0 0 0 0 0 0 1.7314 -1.8259 -0.1903 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC03815082 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -68.9007 > 0.000100196 > 1 $$$$ ZINC00839396 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.0128 -0.0086 1.0545 C 0 0 0 0 0 0 -3.7748 -0.6785 1.0014 C 0 0 0 0 0 0 -2.6175 -0.0113 0.5403 C 0 0 0 0 0 0 -2.7168 1.3420 0.1498 C 0 0 0 0 0 0 -3.9548 2.0126 0.2019 C 0 0 0 0 0 0 -5.1042 1.3376 0.6530 C 0 0 0 0 0 0 -4.0607 3.6637 -0.2862 Cl 0 0 0 0 0 0 -1.4128 -0.6186 0.4929 N 0 0 0 0 0 0 -0.9475 -1.8255 0.1076 C 0 0 0 0 0 0 0.4102 -2.0481 -0.2074 C 0 0 0 0 0 0 0.7192 -3.3905 -0.5294 C 0 0 0 0 0 0 2.0805 -3.3908 -0.7509 N 0 0 0 0 0 0 2.6559 -2.1693 -0.6141 N 0 0 0 0 0 0 1.6691 -1.3560 -0.3206 C 0 0 0 0 0 0 1.8649 0.0264 -0.1466 N 0 0 0 0 0 0 2.9638 0.7930 -0.0203 C 0 0 0 0 0 0 4.0956 0.3394 0.6908 C 0 0 0 0 0 0 5.2284 1.1644 0.8267 C 0 0 0 0 0 0 5.2319 2.4516 0.2556 C 0 0 0 0 0 0 4.1039 2.9109 -0.4484 C 0 0 0 0 0 0 2.9716 2.0853 -0.5848 C 0 0 0 0 0 0 6.3210 3.2611 0.3797 O 0 0 0 0 0 0 -0.1306 -4.4412 -0.5982 N 0 0 0 0 0 0 -1.3725 -4.0597 -0.3177 C 0 0 0 0 0 0 -1.8133 -2.8521 0.0211 N 0 0 0 0 0 0 -5.8911 -0.5301 1.4052 H 0 0 0 0 0 0 -3.7231 -1.7093 1.3215 H 0 0 0 0 0 0 -1.8500 1.8810 -0.2015 H 0 0 0 0 0 0 -6.0525 1.8536 0.6925 H 0 0 0 0 0 0 -0.6507 0.0218 0.6411 H 0 0 0 0 0 0 2.6282 -4.2017 -0.9942 H 0 0 0 0 0 0 1.0562 0.5698 -0.3953 H 0 0 0 0 0 0 4.1020 -0.6448 1.1355 H 0 0 0 0 0 0 6.0847 0.7966 1.3714 H 0 0 0 0 0 0 4.1078 3.8982 -0.8862 H 0 0 0 0 0 0 2.1186 2.4563 -1.1328 H 0 0 0 0 0 0 7.0363 2.8664 0.8537 H 0 0 0 0 0 0 -2.1221 -4.8361 -0.3596 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC00839396 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -83.4134 > 4.74301e-05 > 1 $$$$ ZINC03832250 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.7006 -3.1500 -0.1482 C 0 0 0 0 0 0 -1.1140 -1.7387 -0.0685 N 0 0 0 0 0 0 -0.0642 -0.7645 -0.0543 C 0 0 0 0 0 0 -0.4156 0.5891 0.0162 C 0 0 0 0 0 0 -1.8243 0.9429 0.0743 C 0 0 0 0 0 0 -2.8000 0.0101 0.0744 C 0 0 0 0 0 0 -2.4452 -1.4214 -0.0408 C 0 0 0 0 0 0 -3.3077 -2.3012 -0.1123 O 0 0 0 0 0 0 -4.2110 0.4626 0.0796 C 0 0 0 0 0 0 -4.6243 1.5125 -0.7731 C 0 0 0 0 0 0 -5.9587 1.9633 -0.7513 C 0 0 0 0 0 0 -6.8885 1.3730 0.1257 C 0 0 0 0 0 0 -6.4832 0.3313 0.9816 C 0 0 0 0 0 0 -5.1493 -0.1204 0.9614 C 0 0 0 0 0 0 0.6261 1.5271 0.0273 C 0 0 0 0 0 0 1.9101 1.1479 -0.0314 N 0 0 0 0 0 0 2.1464 -0.1511 -0.0990 C 0 0 0 0 0 0 1.2413 -1.1141 -0.1106 N 0 0 0 0 0 0 3.4457 -0.5990 -0.1528 N 0 0 0 0 0 0 4.6750 -0.0430 -0.0802 C 0 0 0 0 0 0 4.9712 1.2431 -0.5727 C 0 0 0 0 0 0 6.2859 1.7288 -0.4730 C 0 0 0 0 0 0 7.2950 1.0168 0.0627 N 0 0 0 0 0 0 7.0175 -0.2167 0.5229 C 0 0 0 0 0 0 5.7342 -0.7909 0.4697 C 0 0 0 0 0 0 0.0375 -3.3693 0.6237 H 0 0 0 0 0 0 -1.5071 -3.8725 -0.0195 H 0 0 0 0 0 0 -0.2389 -3.3423 -1.1167 H 0 0 0 0 0 0 -2.0695 1.9942 0.1303 H 0 0 0 0 0 0 -3.9246 1.9708 -1.4567 H 0 0 0 0 0 0 -6.2700 2.7610 -1.4100 H 0 0 0 0 0 0 -7.9127 1.7171 0.1406 H 0 0 0 0 0 0 -7.1955 -0.1247 1.6537 H 0 0 0 0 0 0 -4.8522 -0.9215 1.6232 H 0 0 0 0 0 0 0.4294 2.5878 0.0814 H 0 0 0 0 0 0 3.4583 -1.6028 -0.1099 H 0 0 0 0 0 0 4.2059 1.8622 -1.0168 H 0 0 0 0 0 0 6.5343 2.7144 -0.8382 H 0 0 0 0 0 0 7.8450 -0.7670 0.9458 H 0 0 0 0 0 0 5.5851 -1.7863 0.8598 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 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03832250 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -99.574 > 0.00010763 > 1 $$$$ ZINC03832231 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.6020 -3.7552 -0.7909 C 0 0 0 0 0 0 0.7549 -2.9747 0.5263 C 0 0 0 0 0 0 1.1166 -1.5593 0.2953 N 0 0 0 0 0 0 0.0511 -0.6005 0.1954 C 0 0 0 0 0 0 0.3875 0.7476 0.0137 C 0 0 0 0 0 0 1.7905 1.1132 -0.0796 C 0 0 0 0 0 0 2.7774 0.1949 -0.0263 C 0 0 0 0 0 0 2.4427 -1.2288 0.1922 C 0 0 0 0 0 0 3.3179 -2.0957 0.2771 O 0 0 0 0 0 0 4.1820 0.6635 -0.0807 C 0 0 0 0 0 0 5.1155 0.0388 -0.9387 C 0 0 0 0 0 0 6.4428 0.5049 -1.0063 C 0 0 0 0 0 0 6.8460 1.6025 -0.2223 C 0 0 0 0 0 0 5.9207 2.2344 0.6302 C 0 0 0 0 0 0 4.5929 1.7692 0.6994 C 0 0 0 0 0 0 -0.6629 1.6712 -0.0825 C 0 0 0 0 0 0 -1.9438 1.2864 -0.0029 N 0 0 0 0 0 0 -2.1679 -0.0050 0.1668 C 0 0 0 0 0 0 -1.2535 -0.9536 0.2652 N 0 0 0 0 0 0 -3.4629 -0.4616 0.2433 N 0 0 0 0 0 0 -4.6969 0.0730 0.1130 C 0 0 0 0 0 0 -5.0120 1.3911 0.4973 C 0 0 0 0 0 0 -6.3303 1.8525 0.3446 C 0 0 0 0 0 0 -7.3258 1.0886 -0.1428 N 0 0 0 0 0 0 -7.0303 -0.1747 -0.4993 C 0 0 0 0 0 0 -5.7419 -0.7284 -0.3862 C 0 0 0 0 0 0 0.3270 -4.7921 -0.5962 H 0 0 0 0 0 0 -0.1739 -3.3199 -1.4216 H 0 0 0 0 0 0 1.5338 -3.7635 -1.3578 H 0 0 0 0 0 0 1.4944 -3.4692 1.1588 H 0 0 0 0 0 0 -0.1679 -3.0467 1.1018 H 0 0 0 0 0 0 2.0223 2.1609 -0.2104 H 0 0 0 0 0 0 4.8196 -0.8053 -1.5454 H 0 0 0 0 0 0 7.1517 0.0171 -1.6595 H 0 0 0 0 0 0 7.8652 1.9577 -0.2736 H 0 0 0 0 0 0 6.2305 3.0752 1.2336 H 0 0 0 0 0 0 3.8965 2.2603 1.3632 H 0 0 0 0 0 0 -0.4756 2.7252 -0.2262 H 0 0 0 0 0 0 -3.4644 -1.4657 0.2796 H 0 0 0 0 0 0 -4.2582 2.0524 0.8981 H 0 0 0 0 0 0 -6.5931 2.8614 0.6266 H 0 0 0 0 0 0 -7.8472 -0.7665 -0.8854 H 0 0 0 0 0 0 -5.5780 -1.7503 -0.6934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 19 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 2 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 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 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03832231 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -88.0184 > 5.72522e-05 > 1 $$$$ ZINC00601820 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.0016 2.2673 2.2381 C 0 0 0 0 0 0 -0.4235 1.2571 1.2542 N 0 0 0 0 0 0 0.6199 0.5332 0.5893 C 0 0 0 0 0 0 0.2601 -0.4394 -0.3540 C 0 0 0 0 0 0 -1.1512 -0.6704 -0.6172 C 0 0 0 0 0 0 -2.1090 0.0285 0.0232 C 0 0 0 0 0 0 -1.7549 1.0542 1.0163 C 0 0 0 0 0 0 -2.6254 1.7007 1.6054 O 0 0 0 0 0 0 -3.5247 -0.2396 -0.2765 C 0 0 0 0 0 0 -4.1879 0.5023 -1.2822 C 0 0 0 0 0 0 -5.5547 0.2741 -1.5346 C 0 0 0 0 0 0 -6.2654 -0.6819 -0.7838 C 0 0 0 0 0 0 -5.6083 -1.4120 0.2252 C 0 0 0 0 0 0 -4.2418 -1.1916 0.4858 C 0 0 0 0 0 0 -3.4696 -2.1077 1.7330 Cl 0 0 0 0 0 0 -3.3491 1.6847 -2.2253 Cl 0 0 0 0 0 0 1.2972 -1.1343 -0.9916 C 0 0 0 0 0 0 2.5836 -0.8831 -0.7123 N 0 0 0 0 0 0 2.8271 0.0506 0.1917 C 0 0 0 0 0 0 1.9276 0.7643 0.8459 N 0 0 0 0 0 0 4.1292 0.3571 0.5112 N 0 0 0 0 0 0 5.3544 -0.0096 0.0754 C 0 0 0 0 0 0 5.6498 -1.3021 -0.4002 C 0 0 0 0 0 0 6.9604 -1.5979 -0.8115 C 0 0 0 0 0 0 7.9666 -0.7048 -0.7623 N 0 0 0 0 0 0 7.6899 0.5270 -0.2970 C 0 0 0 0 0 0 6.4106 0.9201 0.1369 C 0 0 0 0 0 0 -0.8167 2.7863 2.7431 H 0 0 0 0 0 0 0.6088 3.0261 1.7481 H 0 0 0 0 0 0 0.6062 1.7980 3.0120 H 0 0 0 0 0 0 -1.4138 -1.4238 -1.3467 H 0 0 0 0 0 0 -6.0585 0.8397 -2.3052 H 0 0 0 0 0 0 -7.3148 -0.8513 -0.9780 H 0 0 0 0 0 0 -6.1532 -2.1416 0.8067 H 0 0 0 0 0 0 1.0949 -1.8966 -1.7296 H 0 0 0 0 0 0 4.1464 1.1416 1.1387 H 0 0 0 0 0 0 4.8866 -2.0638 -0.4610 H 0 0 0 0 0 0 7.2080 -2.5803 -1.1856 H 0 0 0 0 0 0 8.5150 1.2232 -0.2662 H 0 0 0 0 0 0 6.2619 1.9267 0.4972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC00601820 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -109.95 > 4.70239e-05 > 1 $$$$ ZINC03832359 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.1565 -2.5981 -2.0608 C 0 0 0 0 0 0 -0.5036 -1.4748 -1.1737 N 0 0 0 0 0 0 0.5722 -0.7163 -0.5958 C 0 0 0 0 0 0 1.9363 -1.0066 -0.8423 C 0 0 0 0 0 0 2.9267 -0.2098 -0.2370 C 0 0 0 0 0 0 2.6274 0.8214 0.5740 N 0 0 0 0 0 0 1.3331 1.1018 0.8144 C 0 0 0 0 0 0 0.2773 0.3626 0.2529 C 0 0 0 0 0 0 -1.1223 0.6624 0.5096 C 0 0 0 0 0 0 -2.1170 -0.0619 -0.0412 C 0 0 0 0 0 0 -1.8222 -1.1945 -0.9327 C 0 0 0 0 0 0 -2.7288 -1.8601 -1.4386 O 0 0 0 0 0 0 -3.5156 0.2878 0.2549 C 0 0 0 0 0 0 -4.1843 -0.3262 1.3401 C 0 0 0 0 0 0 -5.5362 -0.0219 1.5925 C 0 0 0 0 0 0 -6.2272 0.8827 0.7638 C 0 0 0 0 0 0 -5.5654 1.4845 -0.3236 C 0 0 0 0 0 0 -4.2136 1.1873 -0.5851 C 0 0 0 0 0 0 -3.4361 1.9465 -1.9306 Cl 0 0 0 0 0 0 -3.3706 -1.4425 2.3806 Cl 0 0 0 0 0 0 4.2244 -0.4903 -0.4673 N 0 0 0 0 0 0 5.4167 -0.0069 -0.0569 C 0 0 0 0 0 0 5.6538 1.3673 0.1294 C 0 0 0 0 0 0 6.9299 1.7902 0.5362 C 0 0 0 0 0 0 7.9547 0.9413 0.7430 N 0 0 0 0 0 0 7.7305 -0.3721 0.5550 C 0 0 0 0 0 0 6.4886 -0.8947 0.1500 C 0 0 0 0 0 0 0.4401 -3.3322 -1.5191 H 0 0 0 0 0 0 -1.0096 -3.1375 -2.4742 H 0 0 0 0 0 0 0.4225 -2.2381 -2.9114 H 0 0 0 0 0 0 2.2232 -1.8218 -1.4872 H 0 0 0 0 0 0 1.1374 1.9370 1.4708 H 0 0 0 0 0 0 -1.3457 1.4933 1.1635 H 0 0 0 0 0 0 -6.0437 -0.4897 2.4238 H 0 0 0 0 0 0 -7.2652 1.1107 0.9588 H 0 0 0 0 0 0 -6.0953 2.1742 -0.9647 H 0 0 0 0 0 0 4.3294 -1.3626 -0.9549 H 0 0 0 0 0 0 4.8676 2.0921 -0.0228 H 0 0 0 0 0 0 7.1348 2.8388 0.6937 H 0 0 0 0 0 0 8.5692 -1.0301 0.7290 H 0 0 0 0 0 0 6.3796 -1.9607 0.0219 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 11 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 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03832359 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -41.1797 > 6.28204e-05 > 1 $$$$ ZINC00838734 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.0214 2.2509 2.2515 C 0 0 0 0 0 0 -0.4054 1.2454 1.2650 N 0 0 0 0 0 0 0.6346 0.5139 0.6028 C 0 0 0 0 0 0 0.2695 -0.4549 -0.3429 C 0 0 0 0 0 0 -1.1426 -0.6742 -0.6112 C 0 0 0 0 0 0 -2.0968 0.0319 0.0268 C 0 0 0 0 0 0 -1.7375 1.0537 1.0222 C 0 0 0 0 0 0 -2.6050 1.7066 1.6089 O 0 0 0 0 0 0 -3.5136 -0.2242 -0.2779 C 0 0 0 0 0 0 -4.1675 0.5243 -1.2847 C 0 0 0 0 0 0 -5.5353 0.3075 -1.5419 C 0 0 0 0 0 0 -6.2562 -0.6437 -0.7947 C 0 0 0 0 0 0 -5.6084 -1.3803 0.2155 C 0 0 0 0 0 0 -4.2409 -1.1713 0.4808 C 0 0 0 0 0 0 -3.4806 -2.0954 1.7295 Cl 0 0 0 0 0 0 -3.3164 1.7011 -2.2237 Cl 0 0 0 0 0 0 1.3039 -1.1570 -0.9776 C 0 0 0 0 0 0 2.5909 -0.9170 -0.6936 N 0 0 0 0 0 0 2.8358 0.0137 0.2120 C 0 0 0 0 0 0 1.9426 0.7347 0.8642 N 0 0 0 0 0 0 4.1375 0.3082 0.5314 N 0 0 0 0 0 0 5.3451 -0.0682 0.0646 C 0 0 0 0 0 0 5.6135 -1.3933 -0.3472 C 0 0 0 0 0 0 6.8953 -1.7521 -0.8078 C 0 0 0 0 0 0 7.9229 -0.7913 -0.8546 C 0 0 0 0 0 0 7.6662 0.5284 -0.4374 C 0 0 0 0 0 0 6.3840 0.8867 0.0232 C 0 0 0 0 0 0 -0.7911 2.7750 2.7554 H 0 0 0 0 0 0 0.6388 3.0057 1.7641 H 0 0 0 0 0 0 0.6240 1.7758 3.0260 H 0 0 0 0 0 0 -1.4085 -1.4246 -1.3423 H 0 0 0 0 0 0 -6.0318 0.8783 -2.3133 H 0 0 0 0 0 0 -7.3062 -0.8043 -0.9925 H 0 0 0 0 0 0 -6.1610 -2.1062 0.7943 H 0 0 0 0 0 0 1.0982 -1.9168 -1.7172 H 0 0 0 0 0 0 4.1674 1.0998 1.1504 H 0 0 0 0 0 0 4.8394 -2.1459 -0.3121 H 0 0 0 0 0 0 7.0872 -2.7668 -1.1239 H 0 0 0 0 0 0 8.9061 -1.0668 -1.2086 H 0 0 0 0 0 0 8.4530 1.2677 -0.4707 H 0 0 0 0 0 0 6.2071 1.9050 0.3371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC00838734 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -89.7983 > 0.000162101 > 1 $$$$ ZINC03815354 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.0186 -2.2614 -2.2893 C 0 0 0 0 0 0 0.4266 -1.2519 -1.2990 N 0 0 0 0 0 0 -0.6258 -0.5177 -0.6599 C 0 0 0 0 0 0 -0.2789 0.4549 0.2895 C 0 0 0 0 0 0 1.1279 0.6746 0.5841 C 0 0 0 0 0 0 2.0939 -0.0338 -0.0331 C 0 0 0 0 0 0 1.7538 -1.0588 -1.0318 C 0 0 0 0 0 0 2.6324 -1.7129 -1.6003 O 0 0 0 0 0 0 3.5047 0.2232 0.2978 C 0 0 0 0 0 0 4.2460 1.1687 -0.4493 C 0 0 0 0 0 0 5.6083 1.3783 -0.1590 C 0 0 0 0 0 0 6.2372 0.6441 0.8648 C 0 0 0 0 0 0 5.5025 -0.3053 1.6007 C 0 0 0 0 0 0 4.1397 -0.5228 1.3186 C 0 0 0 0 0 0 3.2709 -1.6970 2.2444 Cl 0 0 0 0 0 0 3.5089 2.0900 -1.7139 Cl 0 0 0 0 0 0 -1.3253 1.1599 0.9016 C 0 0 0 0 0 0 -2.6075 0.9200 0.5935 N 0 0 0 0 0 0 -2.8284 -0.0137 -0.3134 C 0 0 0 0 0 0 -1.9288 -0.7386 -0.9457 N 0 0 0 0 0 0 -4.1216 -0.3034 -0.6484 N 0 0 0 0 0 0 -5.3103 0.0589 -0.1285 C 0 0 0 0 0 0 -5.5898 1.3844 0.2638 C 0 0 0 0 0 0 -6.8593 1.6808 0.7879 C 0 0 0 0 0 0 -7.7990 0.6431 0.9012 C 0 0 0 0 0 0 -7.5451 -0.6248 0.5265 N 0 0 0 0 0 0 -6.3268 -0.9028 0.0266 C 0 0 0 0 0 0 -0.5657 -1.7888 -3.0792 H 0 0 0 0 0 0 0.8405 -2.7905 -2.7725 H 0 0 0 0 0 0 -0.6113 -3.0122 -1.8118 H 0 0 0 0 0 0 1.3802 1.4274 1.3177 H 0 0 0 0 0 0 6.1717 2.1029 -0.7291 H 0 0 0 0 0 0 7.2833 0.8051 1.0818 H 0 0 0 0 0 0 5.9845 -0.8743 2.3826 H 0 0 0 0 0 0 -1.1334 1.9222 1.6423 H 0 0 0 0 0 0 -4.1520 -1.1123 -1.2482 H 0 0 0 0 0 0 -4.8549 2.1690 0.1595 H 0 0 0 0 0 0 -7.1072 2.6844 1.0980 H 0 0 0 0 0 0 -8.7836 0.8375 1.3003 H 0 0 0 0 0 0 -6.1605 -1.9307 -0.2620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 M END > ZINC03815354 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -140.094 > 0.000129292 > 1 $$$$ ZINC03815288 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.3787 -2.7852 1.7649 C 0 0 0 0 0 0 0.7369 -1.5750 1.0076 N 0 0 0 0 0 0 -0.3500 -0.7746 0.5250 C 0 0 0 0 0 0 -0.0512 0.3880 -0.1999 C 0 0 0 0 0 0 1.3431 0.7294 -0.4312 C 0 0 0 0 0 0 2.3427 -0.0452 0.0344 C 0 0 0 0 0 0 2.0531 -1.2689 0.7976 C 0 0 0 0 0 0 2.9625 -1.9842 1.2270 O 0 0 0 0 0 0 3.7392 0.3405 -0.2244 C 0 0 0 0 0 0 4.4084 -0.1509 -1.3700 C 0 0 0 0 0 0 5.7588 0.1839 -1.5898 C 0 0 0 0 0 0 6.4476 0.9970 -0.6694 C 0 0 0 0 0 0 5.7850 1.4764 0.4769 C 0 0 0 0 0 0 4.4347 1.1477 0.7063 C 0 0 0 0 0 0 3.6552 1.7556 2.1254 Cl 0 0 0 0 0 0 3.5963 -1.1514 -2.5234 Cl 0 0 0 0 0 0 -1.1304 1.1548 -0.6612 C 0 0 0 0 0 0 -2.3992 0.7974 -0.4193 N 0 0 0 0 0 0 -2.5798 -0.3152 0.2711 C 0 0 0 0 0 0 -1.6406 -1.1103 0.7479 N 0 0 0 0 0 0 -3.8595 -0.7359 0.5341 N 0 0 0 0 0 0 -5.0940 -0.3386 0.1592 C 0 0 0 0 0 0 -6.0859 -1.3212 -0.0494 C 0 0 0 0 0 0 -7.3922 -0.9489 -0.4224 C 0 0 0 0 0 0 -7.7204 0.4102 -0.5845 C 0 0 0 0 0 0 -6.7426 1.3986 -0.3712 C 0 0 0 0 0 0 -5.4354 1.0258 0.0042 C 0 0 0 0 0 0 -7.0721 2.7134 -0.5283 O 0 0 0 0 0 0 -0.2182 -3.4485 1.1385 H 0 0 0 0 0 0 1.2254 -3.3654 2.1327 H 0 0 0 0 0 0 -0.2236 -2.5133 2.6320 H 0 0 0 0 0 0 1.5583 1.6284 -0.9917 H 0 0 0 0 0 0 6.2670 -0.1902 -2.4669 H 0 0 0 0 0 0 7.4846 1.2483 -0.8397 H 0 0 0 0 0 0 6.3134 2.0954 1.1876 H 0 0 0 0 0 0 -0.9759 2.0623 -1.2262 H 0 0 0 0 0 0 -3.8368 -1.6387 0.9770 H 0 0 0 0 0 0 -5.8548 -2.3702 0.0671 H 0 0 0 0 0 0 -8.1444 -1.7063 -0.5855 H 0 0 0 0 0 0 -8.7223 0.6958 -0.8715 H 0 0 0 0 0 0 -4.6913 1.7887 0.1765 H 0 0 0 0 0 0 -6.3418 3.2995 -0.4019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC03815288 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -86.7134 > 9.52222e-05 > 1 $$$$ ZINC03815350 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.0961 -3.8610 0.4472 C 0 0 0 0 0 0 0.0553 -2.7172 1.4652 C 0 0 0 0 0 0 0.4365 -1.4445 0.8174 N 0 0 0 0 0 0 -0.6136 -0.5520 0.4061 C 0 0 0 0 0 0 -0.2559 0.6656 -0.1924 C 0 0 0 0 0 0 1.1534 0.9704 -0.3755 C 0 0 0 0 0 0 2.1146 0.1090 0.0097 C 0 0 0 0 0 0 1.7665 -1.1748 0.6361 C 0 0 0 0 0 0 2.6416 -1.9747 0.9809 O 0 0 0 0 0 0 3.5284 0.4586 -0.2010 C 0 0 0 0 0 0 4.1851 0.0642 -1.3904 C 0 0 0 0 0 0 5.5505 0.3611 -1.5682 C 0 0 0 0 0 0 6.2662 1.0397 -0.5632 C 0 0 0 0 0 0 5.6157 1.4215 0.6259 C 0 0 0 0 0 0 4.2506 1.1295 0.8139 C 0 0 0 0 0 0 3.4866 1.6137 2.2879 Cl 0 0 0 0 0 0 3.3400 -0.7710 -2.6471 Cl 0 0 0 0 0 0 -1.2926 1.5215 -0.5900 C 0 0 0 0 0 0 -2.5793 1.1953 -0.4086 N 0 0 0 0 0 0 -2.8230 0.0279 0.1611 C 0 0 0 0 0 0 -1.9235 -0.8499 0.5685 N 0 0 0 0 0 0 -4.1251 -0.3665 0.3623 N 0 0 0 0 0 0 -5.3499 0.1124 0.0527 C 0 0 0 0 0 0 -5.6497 1.4876 -0.0032 C 0 0 0 0 0 0 -6.9596 1.8912 -0.3120 C 0 0 0 0 0 0 -7.9613 1.0230 -0.5471 N 0 0 0 0 0 0 -7.6805 -0.2913 -0.4824 C 0 0 0 0 0 0 -6.4014 -0.7946 -0.1824 C 0 0 0 0 0 0 0.8398 -4.0492 -0.0805 H 0 0 0 0 0 0 -0.3842 -4.7869 0.9456 H 0 0 0 0 0 0 -0.8620 -3.6323 -0.2946 H 0 0 0 0 0 0 0.7847 -3.0009 2.2260 H 0 0 0 0 0 0 -0.8733 -2.6001 2.0239 H 0 0 0 0 0 0 1.4120 1.9138 -0.8356 H 0 0 0 0 0 0 6.0492 0.0615 -2.4787 H 0 0 0 0 0 0 7.3144 1.2622 -0.7019 H 0 0 0 0 0 0 6.1646 1.9366 1.4011 H 0 0 0 0 0 0 -1.0893 2.4733 -1.0584 H 0 0 0 0 0 0 -4.1411 -1.3069 0.7158 H 0 0 0 0 0 0 -4.8902 2.2335 0.1788 H 0 0 0 0 0 0 -7.2105 2.9402 -0.3665 H 0 0 0 0 0 0 -8.5020 -0.9660 -0.6733 H 0 0 0 0 0 0 -6.2491 -1.8628 -0.1490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC03815350 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -98.4689 > 9.12812e-05 > 1 $$$$ ZINC03815520 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.4688 -2.9257 -1.4503 C 0 0 0 0 0 0 0.8277 -1.6407 -0.8287 N 0 0 0 0 0 0 -0.2580 -0.7798 -0.4613 C 0 0 0 0 0 0 0.0416 0.4546 0.1327 C 0 0 0 0 0 0 1.4355 0.8064 0.3506 C 0 0 0 0 0 0 2.4340 -0.0260 -0.0047 C 0 0 0 0 0 0 2.1435 -1.3258 -0.6292 C 0 0 0 0 0 0 3.0519 -2.0944 -0.9564 O 0 0 0 0 0 0 3.8301 0.3727 0.2356 C 0 0 0 0 0 0 4.5526 1.0600 -0.7680 C 0 0 0 0 0 0 5.9024 1.3993 -0.5514 C 0 0 0 0 0 0 6.5378 1.0488 0.6554 C 0 0 0 0 0 0 5.8221 0.3545 1.6496 C 0 0 0 0 0 0 4.4720 0.0103 1.4432 C 0 0 0 0 0 0 3.6266 -0.8422 2.6880 Cl 0 0 0 0 0 0 3.8072 1.5078 -2.2629 Cl 0 0 0 0 0 0 -1.0366 1.2793 0.4833 C 0 0 0 0 0 0 -2.3046 0.9085 0.2597 N 0 0 0 0 0 0 -2.4864 -0.2725 -0.3050 C 0 0 0 0 0 0 -1.5483 -1.1262 -0.6699 N 0 0 0 0 0 0 -3.7661 -0.7068 -0.5443 N 0 0 0 0 0 0 -4.9998 -0.2522 -0.2479 C 0 0 0 0 0 0 -5.3242 1.1226 -0.2895 C 0 0 0 0 0 0 -6.6300 1.5582 0.0065 C 0 0 0 0 0 0 -7.6251 0.6194 0.3393 C 0 0 0 0 0 0 -7.3128 -0.7516 0.3730 C 0 0 0 0 0 0 -6.0066 -1.1860 0.0774 C 0 0 0 0 0 0 -8.8929 1.0266 0.6276 O 0 0 0 0 0 0 -0.1155 -2.7484 -2.3535 H 0 0 0 0 0 0 1.3151 -3.5516 -1.7346 H 0 0 0 0 0 0 -0.1462 -3.5079 -0.7638 H 0 0 0 0 0 0 1.6511 1.7612 0.8092 H 0 0 0 0 0 0 6.4514 1.9267 -1.3182 H 0 0 0 0 0 0 7.5745 1.3076 0.8160 H 0 0 0 0 0 0 6.3094 0.0791 2.5738 H 0 0 0 0 0 0 -0.8817 2.2434 0.9449 H 0 0 0 0 0 0 -3.7480 -1.6561 -0.8758 H 0 0 0 0 0 0 -4.5742 1.8549 -0.5497 H 0 0 0 0 0 0 -6.8524 2.6139 -0.0277 H 0 0 0 0 0 0 -8.0768 -1.4717 0.6267 H 0 0 0 0 0 0 -5.7887 -2.2432 0.1116 H 0 0 0 0 0 0 -9.0091 1.9633 0.5925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC03815520 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -100.074 > 8.59202e-05 > 1 $$$$ ZINC03815223 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.5961 2.0444 -2.3930 C 0 0 0 0 0 0 1.0483 1.1118 -1.3480 N 0 0 0 0 0 0 0.0297 0.3665 -0.6682 C 0 0 0 0 0 0 0.4193 -0.5339 0.3338 C 0 0 0 0 0 0 1.8340 -0.6716 0.6397 C 0 0 0 0 0 0 2.7677 0.0448 -0.0169 C 0 0 0 0 0 0 2.3825 0.9952 -1.0716 C 0 0 0 0 0 0 3.2313 1.6559 -1.6768 O 0 0 0 0 0 0 4.1881 -0.1279 0.3270 C 0 0 0 0 0 0 4.7860 0.7029 1.3037 C 0 0 0 0 0 0 6.1567 0.5647 1.5971 C 0 0 0 0 0 0 6.9359 -0.3898 0.9155 C 0 0 0 0 0 0 6.3436 -1.2087 -0.0649 C 0 0 0 0 0 0 4.9738 -1.0788 -0.3660 C 0 0 0 0 0 0 4.2828 -2.1027 -1.5764 Cl 0 0 0 0 0 0 3.8623 1.8865 2.1623 Cl 0 0 0 0 0 0 -0.5946 -1.2510 0.9845 C 0 0 0 0 0 0 -1.8851 -1.0881 0.6639 N 0 0 0 0 0 0 -2.1535 -0.2176 -0.2936 C 0 0 0 0 0 0 -1.2812 0.5103 -0.9657 N 0 0 0 0 0 0 -3.4606 -0.0029 -0.6525 N 0 0 0 0 0 0 -4.6601 -0.4096 -0.1865 C 0 0 0 0 0 0 -4.8738 -1.7202 0.2928 C 0 0 0 0 0 0 -6.1460 -2.1102 0.7499 C 0 0 0 0 0 0 -7.2189 -1.1992 0.7264 C 0 0 0 0 0 0 -7.0256 0.1169 0.2394 C 0 0 0 0 0 0 -5.7449 0.4934 -0.2151 C 0 0 0 0 0 0 -8.0162 1.0731 0.1750 O 0 0 0 0 0 0 -9.3134 0.7265 0.6372 C 0 0 0 0 0 0 -0.0726 2.7880 -1.9588 H 0 0 0 0 0 0 1.3932 2.5866 -2.9023 H 0 0 0 0 0 0 0.0397 1.5010 -3.1570 H 0 0 0 0 0 0 2.1190 -1.3696 1.4143 H 0 0 0 0 0 0 6.6103 1.1985 2.3454 H 0 0 0 0 0 0 7.9879 -0.4900 1.1408 H 0 0 0 0 0 0 6.9410 -1.9375 -0.5936 H 0 0 0 0 0 0 -0.3695 -1.9612 1.7665 H 0 0 0 0 0 0 -3.5144 0.7565 -1.3097 H 0 0 0 0 0 0 -4.0654 -2.4367 0.3128 H 0 0 0 0 0 0 -6.2974 -3.1138 1.1186 H 0 0 0 0 0 0 -8.1793 -1.5358 1.0854 H 0 0 0 0 0 0 -5.6065 1.4993 -0.5831 H 0 0 0 0 0 0 -9.9760 1.5848 0.5260 H 0 0 0 0 0 0 -9.3009 0.4547 1.6936 H 0 0 0 0 0 0 -9.7373 -0.0941 0.0569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03815223 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -84.3563 > 6.99153e-05 > 1 $$$$ ZINC02047503 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.5534 2.0380 2.3765 C 0 0 0 0 0 0 -1.0169 1.1111 1.3313 N 0 0 0 0 0 0 -0.0058 0.3712 0.6346 C 0 0 0 0 0 0 -0.4067 -0.5253 -0.3663 C 0 0 0 0 0 0 -1.8250 -0.6641 -0.6547 C 0 0 0 0 0 0 -2.7513 0.0491 0.0157 C 0 0 0 0 0 0 -2.3540 0.9971 1.0681 C 0 0 0 0 0 0 -3.1954 1.6588 1.6824 O 0 0 0 0 0 0 -4.1756 -0.1235 -0.3118 C 0 0 0 0 0 0 -4.7843 0.7065 -1.2825 C 0 0 0 0 0 0 -6.1582 0.5681 -1.5603 C 0 0 0 0 0 0 -6.9298 -0.3856 -0.8690 C 0 0 0 0 0 0 -6.3267 -1.2035 0.1056 C 0 0 0 0 0 0 -4.9535 -1.0734 0.3911 C 0 0 0 0 0 0 -4.2491 -2.0961 1.5948 Cl 0 0 0 0 0 0 -3.8703 1.8894 -2.1523 Cl 0 0 0 0 0 0 0.6000 -1.2369 -1.0342 C 0 0 0 0 0 0 1.8941 -1.0714 -0.7306 N 0 0 0 0 0 0 2.1734 -0.2060 0.2281 C 0 0 0 0 0 0 1.3088 0.5179 0.9147 N 0 0 0 0 0 0 3.4847 0.0104 0.5697 N 0 0 0 0 0 0 4.6759 -0.4001 0.0893 C 0 0 0 0 0 0 4.8857 -1.7206 -0.3665 C 0 0 0 0 0 0 6.1507 -2.1180 -0.8392 C 0 0 0 0 0 0 7.2178 -1.2004 -0.8553 C 0 0 0 0 0 0 7.0241 0.1185 -0.3944 C 0 0 0 0 0 0 5.7540 0.5110 0.0780 C 0 0 0 0 0 0 8.1668 1.1178 -0.4190 C 0 0 0 0 0 0 9.4130 0.5432 -0.0818 O 0 0 0 0 0 0 -1.3463 2.5571 2.9155 H 0 0 0 0 0 0 0.0893 2.7993 1.9341 H 0 0 0 0 0 0 0.0334 1.4955 3.1181 H 0 0 0 0 0 0 -2.1187 -1.3601 -1.4278 H 0 0 0 0 0 0 -6.6202 1.2011 -2.3041 H 0 0 0 0 0 0 -7.9843 -0.4860 -1.0824 H 0 0 0 0 0 0 -6.9181 -1.9317 0.6417 H 0 0 0 0 0 0 0.3662 -1.9435 -1.8169 H 0 0 0 0 0 0 3.5472 0.7606 1.2358 H 0 0 0 0 0 0 4.0796 -2.4396 -0.3549 H 0 0 0 0 0 0 6.3020 -3.1291 -1.1870 H 0 0 0 0 0 0 8.1890 -1.5089 -1.2157 H 0 0 0 0 0 0 5.6110 1.5231 0.4264 H 0 0 0 0 0 0 8.2308 1.5517 -1.4176 H 0 0 0 0 0 0 7.9610 1.9349 0.2739 H 0 0 0 0 0 0 10.0757 1.2163 -0.1074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02047503 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -92.3814 > 9.7476e-05 > 1 $$$$ ZINC03815556 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1838 2.3975 1.9025 C 0 0 0 0 0 0 0.7043 1.2942 1.0791 N 0 0 0 0 0 0 -0.2618 0.3761 0.5513 C 0 0 0 0 0 0 0.1936 -0.6907 -0.2373 C 0 0 0 0 0 0 1.6206 -0.8185 -0.4850 C 0 0 0 0 0 0 2.5037 0.0632 0.0238 C 0 0 0 0 0 0 2.0488 1.1910 0.8516 C 0 0 0 0 0 0 2.8506 2.0059 1.3168 O 0 0 0 0 0 0 3.9388 -0.1058 -0.2549 C 0 0 0 0 0 0 4.7501 -0.8476 0.6358 C 0 0 0 0 0 0 6.1316 -0.9688 0.3892 C 0 0 0 0 0 0 6.7096 -0.3468 -0.7341 C 0 0 0 0 0 0 5.9043 0.4014 -1.6141 C 0 0 0 0 0 0 4.5217 0.5290 -1.3768 C 0 0 0 0 0 0 3.5661 1.4566 -2.4803 Cl 0 0 0 0 0 0 4.0774 -1.6262 2.0258 Cl 0 0 0 0 0 0 -0.7706 -1.5742 -0.7435 C 0 0 0 0 0 0 -2.0756 -1.4105 -0.4864 N 0 0 0 0 0 0 -2.4020 -0.3785 0.2690 C 0 0 0 0 0 0 -1.5850 0.5138 0.7905 N 0 0 0 0 0 0 -3.7219 -0.1660 0.5455 N 0 0 0 0 0 0 -4.8653 -0.7071 0.0856 C 0 0 0 0 0 0 -4.9951 -2.0801 -0.2188 C 0 0 0 0 0 0 -6.1404 -2.6279 -0.6696 N 0 0 0 0 0 0 -7.2007 -1.8202 -0.8418 C 0 0 0 0 0 0 -7.1792 -0.4435 -0.5633 C 0 0 0 0 0 0 -5.9829 0.1311 -0.0839 C 0 0 0 0 0 0 -5.8353 1.4660 0.2385 O 0 0 0 0 0 0 -6.9463 2.3260 0.0365 C 0 0 0 0 0 0 -0.3785 1.9955 2.7458 H 0 0 0 0 0 0 0.9432 3.0632 2.3133 H 0 0 0 0 0 0 -0.4964 3.0097 1.3099 H 0 0 0 0 0 0 1.9567 -1.6465 -1.0932 H 0 0 0 0 0 0 6.7486 -1.5383 1.0692 H 0 0 0 0 0 0 7.7704 -0.4392 -0.9176 H 0 0 0 0 0 0 6.3467 0.8847 -2.4732 H 0 0 0 0 0 0 -0.4942 -2.4173 -1.3595 H 0 0 0 0 0 0 -3.8619 0.7359 0.9744 H 0 0 0 0 0 0 -4.1815 -2.7747 -0.0753 H 0 0 0 0 0 0 -8.1025 -2.2883 -1.2080 H 0 0 0 0 0 0 -8.0774 0.1309 -0.7220 H 0 0 0 0 0 0 -7.2506 2.3442 -1.0109 H 0 0 0 0 0 0 -6.6708 3.3424 0.3175 H 0 0 0 0 0 0 -7.7953 2.0313 0.6547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC03815556 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -152.541 > 8.46771e-05 > 1 $$$$ ZINC03815309 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.8121 -3.0890 -1.0284 C 0 0 0 0 0 0 1.1764 -1.7307 -0.5937 N 0 0 0 0 0 0 0.0946 -0.8187 -0.3631 C 0 0 0 0 0 0 0.3998 0.4862 0.0499 C 0 0 0 0 0 0 1.7947 0.8562 0.2270 C 0 0 0 0 0 0 2.7892 -0.0257 0.0046 C 0 0 0 0 0 0 2.4929 -1.4001 -0.4279 C 0 0 0 0 0 0 3.3974 -2.2151 -0.6299 O 0 0 0 0 0 0 4.1865 0.3938 0.1979 C 0 0 0 0 0 0 4.9242 0.9202 -0.8886 C 0 0 0 0 0 0 6.2747 1.2782 -0.7103 C 0 0 0 0 0 0 6.8959 1.1051 0.5415 C 0 0 0 0 0 0 6.1652 0.5701 1.6197 C 0 0 0 0 0 0 4.8141 0.2088 1.4523 C 0 0 0 0 0 0 3.9501 -0.4453 2.8002 Cl 0 0 0 0 0 0 4.1966 1.1477 -2.4409 Cl 0 0 0 0 0 0 -0.6745 1.3599 0.2697 C 0 0 0 0 0 0 -1.9433 0.9687 0.0918 N 0 0 0 0 0 0 -2.1307 -0.2792 -0.2999 C 0 0 0 0 0 0 -1.1967 -1.1832 -0.5302 N 0 0 0 0 0 0 -3.4120 -0.7348 -0.4849 N 0 0 0 0 0 0 -4.6441 -0.2306 -0.2735 C 0 0 0 0 0 0 -4.9561 1.1233 -0.5221 C 0 0 0 0 0 0 -6.2619 1.6037 -0.3090 C 0 0 0 0 0 0 -7.2815 0.7470 0.1482 C 0 0 0 0 0 0 -6.9702 -0.6138 0.3885 C 0 0 0 0 0 0 -5.6638 -1.0951 0.1751 C 0 0 0 0 0 0 -8.5288 1.3024 0.3293 O 0 0 0 0 0 0 -9.5736 0.4646 0.8012 C 0 0 0 0 0 0 0.2272 -3.0384 -1.9472 H 0 0 0 0 0 0 1.6558 -3.7515 -1.2232 H 0 0 0 0 0 0 0.1959 -3.5663 -0.2662 H 0 0 0 0 0 0 2.0144 1.8658 0.5448 H 0 0 0 0 0 0 6.8352 1.6827 -1.5408 H 0 0 0 0 0 0 7.9332 1.3775 0.6730 H 0 0 0 0 0 0 6.6415 0.4306 2.5794 H 0 0 0 0 0 0 -0.5157 2.3792 0.5897 H 0 0 0 0 0 0 -3.3992 -1.7213 -0.6785 H 0 0 0 0 0 0 -4.1989 1.8057 -0.8792 H 0 0 0 0 0 0 -6.4846 2.6429 -0.4995 H 0 0 0 0 0 0 -7.7159 -1.3107 0.7374 H 0 0 0 0 0 0 -5.4539 -2.1369 0.3681 H 0 0 0 0 0 0 -9.7760 -0.3505 0.1052 H 0 0 0 0 0 0 -9.3412 0.0527 1.7842 H 0 0 0 0 0 0 -10.4880 1.0499 0.8975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03815309 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -92.7365 > 0.000215967 > 1 $$$$ ZINC03815299 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0412 -2.9591 1.7557 C 0 0 0 0 0 0 1.3013 -1.7351 0.9809 N 0 0 0 0 0 0 0.1545 -1.0472 0.4620 C 0 0 0 0 0 0 0.3634 0.1268 -0.2761 C 0 0 0 0 0 0 1.7242 0.5951 -0.4814 C 0 0 0 0 0 0 2.7808 -0.0785 0.0139 C 0 0 0 0 0 0 2.5885 -1.3194 0.7800 C 0 0 0 0 0 0 3.5530 -1.9557 1.2164 O 0 0 0 0 0 0 4.1407 0.4308 -0.2256 C 0 0 0 0 0 0 4.8534 0.0312 -1.3808 C 0 0 0 0 0 0 6.1692 0.4902 -1.5861 C 0 0 0 0 0 0 6.7821 1.3357 -0.6417 C 0 0 0 0 0 0 6.0783 1.7216 0.5151 C 0 0 0 0 0 0 4.7621 1.2686 0.7305 C 0 0 0 0 0 0 3.9349 1.7638 2.1659 Cl 0 0 0 0 0 0 4.1405 -1.0112 -2.5622 Cl 0 0 0 0 0 0 -0.7726 0.7786 -0.7794 C 0 0 0 0 0 0 -1.9998 0.2942 -0.5699 N 0 0 0 0 0 0 -2.1015 -0.8038 0.1538 C 0 0 0 0 0 0 -1.1013 -1.5052 0.6617 N 0 0 0 0 0 0 -3.3457 -1.3231 0.4021 N 0 0 0 0 0 0 -4.6049 -0.9558 0.0853 C 0 0 0 0 0 0 -5.5329 -1.9596 -0.2653 C 0 0 0 0 0 0 -6.8651 -1.6222 -0.5699 C 0 0 0 0 0 0 -7.2795 -0.2779 -0.5127 C 0 0 0 0 0 0 -6.3676 0.7376 -0.1517 C 0 0 0 0 0 0 -5.0308 0.3899 0.1429 C 0 0 0 0 0 0 -6.8186 2.1703 -0.0748 C 0 0 0 0 0 0 -8.0075 2.4387 -0.3609 O 0 0 0 0 0 0 -5.9975 3.0455 0.2796 O 0 5 0 0 0 0 0.5763 -3.7072 1.1135 H 0 0 0 0 0 0 1.9237 -3.4148 2.2048 H 0 0 0 0 0 0 0.3484 -2.7417 2.5693 H 0 0 0 0 0 0 1.8631 1.5060 -1.0465 H 0 0 0 0 0 0 6.7088 0.1866 -2.4714 H 0 0 0 0 0 0 7.7922 1.6837 -0.8017 H 0 0 0 0 0 0 6.5475 2.3651 1.2450 H 0 0 0 0 0 0 -0.6941 1.6848 -1.3619 H 0 0 0 0 0 0 -3.2800 -2.2190 0.8476 H 0 0 0 0 0 0 -5.2309 -2.9946 -0.3115 H 0 0 0 0 0 0 -7.5729 -2.3888 -0.8445 H 0 0 0 0 0 0 -8.3013 -0.0072 -0.7399 H 0 0 0 0 0 0 -4.3441 1.1775 0.4195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03815299 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -98.3305 > 5.78517e-05 > 1 $$$$ ZINC03815545 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.4301 1.5490 1.4641 C 0 0 0 0 0 0 6.9328 1.2291 1.2918 C 0 0 0 0 0 0 6.5474 2.7849 -0.6490 C 0 0 0 0 0 0 5.7861 3.8488 0.1598 C 0 0 0 0 0 0 6.9514 0.2992 -1.1166 C 0 0 0 0 0 0 6.4809 -0.9247 -0.6445 O 0 0 0 0 0 0 5.1200 -1.1487 -0.6369 C 0 0 0 0 0 0 4.6398 -2.1134 0.2699 C 0 0 0 0 0 0 3.2610 -2.3732 0.3832 C 0 0 0 0 0 0 2.3370 -1.6681 -0.4131 C 0 0 0 0 0 0 2.8155 -0.7284 -1.3504 C 0 0 0 0 0 0 4.1935 -0.4691 -1.4665 C 0 0 0 0 0 0 1.0237 -1.9287 -0.2843 N 0 0 0 0 0 0 -0.1130 -1.1598 -0.2597 C 0 0 0 0 0 0 -0.0031 0.1429 -0.4639 N 0 0 0 0 0 0 -1.1464 0.8458 -0.4251 C 0 0 0 0 0 0 -2.3809 0.2318 -0.1733 C 0 0 0 0 0 0 -3.6452 0.9476 -0.1201 C 0 0 0 0 0 0 -4.8136 0.3239 0.1403 C 0 0 0 0 0 0 -4.8363 -1.1432 0.3281 C 0 0 0 0 0 0 -5.8898 -1.7605 0.5024 O 0 0 0 0 0 0 -3.6350 -1.7986 0.2991 N 0 0 0 0 0 0 -2.3839 -1.1525 0.0395 C 0 0 0 0 0 0 -1.2163 -1.8342 -0.0073 N 0 0 0 0 0 0 -3.5927 -3.2556 0.5110 C 0 0 0 0 0 0 -6.0610 1.1231 0.1214 C 0 0 0 0 0 0 -6.2984 2.0465 -0.9233 C 0 0 0 0 0 0 -7.4712 2.8269 -0.9299 C 0 0 0 0 0 0 -8.4122 2.6949 0.1089 C 0 0 0 0 0 0 -8.1802 1.7817 1.1550 C 0 0 0 0 0 0 -7.0081 1.0009 1.1635 C 0 0 0 0 0 0 6.4130 1.4116 -0.0946 N 0 3 0 0 0 0 9.0642 0.9285 0.8310 H 0 0 0 0 0 0 8.6597 2.5948 1.2587 H 0 0 0 0 0 0 8.7371 1.3598 2.4940 H 0 0 0 0 0 0 6.3503 1.8409 1.9813 H 0 0 0 0 0 0 6.7499 0.1999 1.6053 H 0 0 0 0 0 0 7.5988 3.0588 -0.7460 H 0 0 0 0 0 0 6.1450 2.7840 -1.6634 H 0 0 0 0 0 0 5.8297 4.8143 -0.3471 H 0 0 0 0 0 0 4.7313 3.5953 0.2758 H 0 0 0 0 0 0 6.2121 3.9991 1.1524 H 0 0 0 0 0 0 8.0419 0.2782 -1.1185 H 0 0 0 0 0 0 6.6323 0.4806 -2.1439 H 0 0 0 0 0 0 5.3323 -2.6608 0.8937 H 0 0 0 0 0 0 2.9208 -3.1130 1.0945 H 0 0 0 0 0 0 2.1202 -0.2060 -1.9931 H 0 0 0 0 0 0 4.4962 0.2418 -2.2185 H 0 0 0 0 0 0 0.8037 -2.8724 -0.0073 H 0 0 0 0 0 0 -1.0725 1.9099 -0.5953 H 0 0 0 0 0 0 -3.6203 2.0153 -0.2869 H 0 0 0 0 0 0 -2.8412 -3.5066 1.2599 H 0 0 0 0 0 0 -4.5293 -3.6957 0.8550 H 0 0 0 0 0 0 -3.3184 -3.7536 -0.4190 H 0 0 0 0 0 0 -5.5911 2.1534 -1.7324 H 0 0 0 0 0 0 -7.6523 3.5246 -1.7347 H 0 0 0 0 0 0 -9.3139 3.2904 0.1020 H 0 0 0 0 0 0 -8.9034 1.6763 1.9507 H 0 0 0 0 0 0 -6.8452 0.3021 1.9717 H 0 0 0 0 0 0 5.4161 1.2555 -0.0130 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 32 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 23 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 M CHG 1 32 1 M END > ZINC03815545 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -54.0764 > 6.26581e-05 > 1 $$$$ ZINC03815509 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.2118 -3.7495 1.2113 C 0 0 0 0 0 0 3.4426 -3.1077 -0.1681 C 0 0 0 0 0 0 3.4361 -1.6301 -0.1038 N 0 0 0 0 0 0 2.1858 -0.9534 -0.3078 C 0 0 0 0 0 0 2.1727 0.4475 -0.2605 C 0 0 0 0 0 0 3.4212 1.1501 -0.0162 C 0 0 0 0 0 0 4.5902 0.4993 0.1584 C 0 0 0 0 0 0 4.6133 -0.9791 0.1573 C 0 0 0 0 0 0 5.6472 -1.6131 0.3857 O 0 0 0 0 0 0 5.8047 1.2942 0.4561 C 0 0 0 0 0 0 7.0134 1.0435 -0.2323 C 0 0 0 0 0 0 8.1584 1.8187 0.0347 C 0 0 0 0 0 0 8.1032 2.8542 0.9868 C 0 0 0 0 0 0 6.9017 3.1144 1.6727 C 0 0 0 0 0 0 5.7554 2.3398 1.4072 C 0 0 0 0 0 0 0.9433 1.0937 -0.4509 C 0 0 0 0 0 0 -0.1891 0.4059 -0.6649 N 0 0 0 0 0 0 -0.0723 -0.9103 -0.7026 C 0 0 0 0 0 0 1.0258 -1.6160 -0.5267 N 0 0 0 0 0 0 -1.1991 -1.6638 -0.9163 N 0 0 0 0 0 0 -2.5027 -1.3776 -1.0817 C 0 0 0 0 0 0 -2.9255 -0.3189 -1.9129 C 0 0 0 0 0 0 -4.2955 -0.0414 -2.0709 C 0 0 0 0 0 0 -5.2626 -0.8059 -1.3915 C 0 0 0 0 0 0 -4.8423 -1.8913 -0.5862 C 0 0 0 0 0 0 -3.4708 -2.1737 -0.4365 C 0 0 0 0 0 0 -6.5813 -0.4436 -1.5489 O 0 0 0 0 0 0 -7.3947 -0.4740 -0.4172 C 0 0 0 0 0 0 -6.8741 2.0129 0.0362 C 0 0 0 0 0 0 -8.2951 2.6043 -0.0353 C 0 0 0 0 0 0 -7.3336 0.4637 1.9661 C 0 0 0 0 0 0 -6.5888 1.3090 3.0131 C 0 0 0 0 0 0 -6.8034 0.6280 0.5863 N 0 3 0 0 0 0 3.2150 -4.8372 1.1365 H 0 0 0 0 0 0 3.9959 -3.4678 1.9155 H 0 0 0 0 0 0 2.2529 -3.4489 1.6343 H 0 0 0 0 0 0 2.6872 -3.4645 -0.8682 H 0 0 0 0 0 0 4.3809 -3.4755 -0.5876 H 0 0 0 0 0 0 3.3877 2.2303 0.0085 H 0 0 0 0 0 0 7.0717 0.2507 -0.9646 H 0 0 0 0 0 0 9.0807 1.6156 -0.4903 H 0 0 0 0 0 0 8.9838 3.4461 1.1925 H 0 0 0 0 0 0 6.8614 3.9071 2.4057 H 0 0 0 0 0 0 4.8438 2.5472 1.9479 H 0 0 0 0 0 0 0.8640 2.1706 -0.4238 H 0 0 0 0 0 0 -0.9827 -2.6420 -0.8097 H 0 0 0 0 0 0 -2.1974 0.2848 -2.4373 H 0 0 0 0 0 0 -4.5969 0.7704 -2.7174 H 0 0 0 0 0 0 -5.5473 -2.5429 -0.0933 H 0 0 0 0 0 0 -3.1659 -3.0083 0.1796 H 0 0 0 0 0 0 -8.4149 -0.2212 -0.7088 H 0 0 0 0 0 0 -7.4230 -1.4664 0.0336 H 0 0 0 0 0 0 -6.2373 2.6712 0.6280 H 0 0 0 0 0 0 -6.4352 2.0198 -0.9628 H 0 0 0 0 0 0 -8.2639 3.6009 -0.4787 H 0 0 0 0 0 0 -8.9639 2.0078 -0.6557 H 0 0 0 0 0 0 -8.7504 2.7165 0.9489 H 0 0 0 0 0 0 -8.4031 0.6769 1.9941 H 0 0 0 0 0 0 -7.2312 -0.5854 2.2482 H 0 0 0 0 0 0 -6.9459 1.0716 4.0167 H 0 0 0 0 0 0 -5.5146 1.1185 3.0019 H 0 0 0 0 0 0 -6.7469 2.3788 2.8717 H 0 0 0 0 0 0 -5.8125 0.4345 0.6592 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 37 1 0 0 0 2 38 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 19 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 2 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 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 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 33 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 M CHG 1 33 1 M END > ZINC03815509 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -41.7507 > 6.37434e-05 > 1 $$$$ ZINC01916185 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.0179 0.4304 1.7623 C 0 0 0 0 0 0 4.2833 0.4855 1.1451 C 0 0 0 0 0 0 4.3945 0.8532 -0.2115 C 0 0 0 0 0 0 3.2341 1.1677 -0.9475 C 0 0 0 0 0 0 1.9688 1.1124 -0.3309 C 0 0 0 0 0 0 1.8530 0.7357 1.0257 C 0 0 0 0 0 0 0.4900 0.6654 1.7027 C 0 0 0 0 0 0 -0.5356 0.0830 0.8464 N 0 0 0 0 0 0 -1.6109 0.7759 0.2761 C 0 0 0 0 0 0 -1.9447 2.1472 0.3327 C 0 0 0 0 0 0 -3.0971 2.6121 -0.3208 C 0 0 0 0 0 0 -3.9229 1.7277 -1.0278 C 0 0 0 0 0 0 -3.5963 0.3600 -1.0884 C 0 0 0 0 0 0 -2.4382 -0.1360 -0.4431 C 0 0 0 0 0 0 -1.8353 -1.4308 -0.3148 C 0 0 0 0 0 0 -0.6453 -1.2621 0.4561 C 0 0 0 0 0 0 0.1865 -2.3772 0.7150 C 0 0 0 0 0 0 -0.1773 -3.6512 0.2533 C 0 0 0 0 0 0 -1.3534 -3.8356 -0.4892 C 0 0 0 0 0 0 -2.1702 -2.7264 -0.7767 C 0 0 0 0 0 0 0.6539 -4.6865 0.5406 O 0 0 0 0 0 0 1.3715 -2.2645 1.3861 O 0 0 0 0 0 0 -5.0338 2.2315 -1.6447 O 0 0 0 0 0 0 -3.4551 3.9219 -0.2944 O 0 0 0 0 0 0 5.7013 0.9115 -0.8478 C 0 0 0 0 0 0 6.7405 0.9578 -1.3531 N 0 0 0 0 0 0 2.9508 0.1525 2.8056 H 0 0 0 0 0 0 5.1708 0.2481 1.7157 H 0 0 0 0 0 0 3.3116 1.4536 -1.9876 H 0 0 0 0 0 0 1.0875 1.3580 -0.9081 H 0 0 0 0 0 0 0.1942 1.6677 2.0100 H 0 0 0 0 0 0 0.5452 0.0715 2.6162 H 0 0 0 0 0 0 -1.3282 2.8523 0.8683 H 0 0 0 0 0 0 -4.2247 -0.3297 -1.6309 H 0 0 0 0 0 0 -1.6204 -4.8202 -0.8439 H 0 0 0 0 0 0 -3.0691 -2.8678 -1.3579 H 0 0 0 0 0 0 1.3585 -4.3088 1.0545 H 0 0 0 0 0 0 1.7548 -1.4078 1.2510 H 0 0 0 0 0 0 -5.5392 1.5726 -2.0964 H 0 0 0 0 0 0 -4.2580 3.9737 -0.8011 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 25 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 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 16 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 33 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 3 0 0 0 M END > ZINC01916185 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -12.6687 > 0.000154319 > 1 $$$$ ZINC03832365 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.6373 2.2283 2.7570 C 0 0 0 0 0 0 4.8072 1.6325 1.4800 O 0 0 0 0 0 0 3.7176 1.0356 0.8806 C 0 0 0 0 0 0 2.4284 0.9924 1.4655 C 0 0 0 0 0 0 1.3602 0.3677 0.7988 C 0 0 0 0 0 0 1.5592 -0.2213 -0.4657 C 0 0 0 0 0 0 2.8407 -0.1836 -1.0504 C 0 0 0 0 0 0 3.9264 0.4407 -0.3848 C 0 0 0 0 0 0 5.2034 0.5105 -0.9044 O 0 0 0 0 0 0 5.4747 -0.1476 -2.1324 C 0 0 0 0 0 0 0.5498 -0.8216 -1.1284 N 0 0 0 0 0 0 -0.5899 -1.4149 -0.6896 C 0 0 0 0 0 0 -1.7411 -0.6425 -0.3744 C 0 0 0 0 0 0 -1.7551 0.7627 -0.5306 C 0 0 0 0 0 0 -2.9017 1.5229 -0.2010 C 0 0 0 0 0 0 -4.0551 0.8658 0.2796 C 0 0 0 0 0 0 -4.0423 -0.5413 0.4215 C 0 0 0 0 0 0 -2.9056 -1.3038 0.1001 C 0 0 0 0 0 0 -2.9583 -2.6418 0.2511 N 0 0 0 0 0 0 -1.8725 -3.3734 -0.0648 C 0 0 0 0 0 0 -0.6702 -2.8213 -0.5408 C 0 0 0 0 0 0 0.4321 -3.7254 -0.8485 C 0 0 0 0 0 0 1.3054 -4.4425 -1.0966 N 0 0 0 0 0 0 -5.1453 1.6540 0.5857 O 0 0 0 0 0 0 -6.3240 1.0265 1.0662 C 0 0 0 0 0 0 -2.9659 2.8944 -0.3221 O 0 0 0 0 0 0 -1.8137 3.5938 -0.7683 C 0 0 0 0 0 0 3.9136 3.0437 2.7237 H 0 0 0 0 0 0 4.3246 1.4947 3.5012 H 0 0 0 0 0 0 5.5884 2.6461 3.0868 H 0 0 0 0 0 0 2.2303 1.4325 2.4299 H 0 0 0 0 0 0 0.3903 0.3509 1.2733 H 0 0 0 0 0 0 2.9817 -0.6396 -2.0172 H 0 0 0 0 0 0 5.2690 -1.2169 -2.0667 H 0 0 0 0 0 0 4.8985 0.2843 -2.9516 H 0 0 0 0 0 0 6.5306 -0.0304 -2.3759 H 0 0 0 0 0 0 0.8855 -1.2410 -1.9846 H 0 0 0 0 0 0 -0.8688 1.2460 -0.9074 H 0 0 0 0 0 0 -4.9037 -1.0780 0.7803 H 0 0 0 0 0 0 -1.9727 -4.4414 0.0693 H 0 0 0 0 0 0 -6.7318 0.3298 0.3326 H 0 0 0 0 0 0 -6.1413 0.5007 2.0043 H 0 0 0 0 0 0 -7.0825 1.7857 1.2565 H 0 0 0 0 0 0 -2.0276 4.6624 -0.7867 H 0 0 0 0 0 0 -0.9673 3.4392 -0.0976 H 0 0 0 0 0 0 -1.5341 3.2971 -1.7800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 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 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03832365 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 8.72898 > 9.36107e-05 > 1 $$$$ ZINC03832366 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.3246 1.0649 -0.8828 C 0 0 0 0 0 0 -5.1759 0.4754 -1.4742 O 0 0 0 0 0 0 -4.0151 0.4130 -0.7327 C 0 0 0 0 0 0 -2.9078 -0.2066 -1.3446 C 0 0 0 0 0 0 -1.6747 -0.3199 -0.6731 C 0 0 0 0 0 0 -1.5551 0.1962 0.6350 C 0 0 0 0 0 0 -2.6439 0.8223 1.2719 C 0 0 0 0 0 0 -3.8767 0.9284 0.5805 C 0 0 0 0 0 0 -2.4243 1.2963 2.5479 O 0 0 0 0 0 0 -3.4983 1.9288 3.2282 C 0 0 0 0 0 0 -0.6388 -0.9196 -1.2970 N 0 0 0 0 0 0 0.5073 -1.4752 -0.8263 C 0 0 0 0 0 0 1.6145 -0.6643 -0.4538 C 0 0 0 0 0 0 1.5766 0.7436 -0.5782 C 0 0 0 0 0 0 2.6791 1.5416 -0.1923 C 0 0 0 0 0 0 3.8429 0.9205 0.3101 C 0 0 0 0 0 0 3.8826 -0.4889 0.4215 C 0 0 0 0 0 0 2.7883 -1.2885 0.0471 C 0 0 0 0 0 0 2.8910 -2.6263 0.1723 N 0 0 0 0 0 0 1.8463 -3.3932 -0.1938 C 0 0 0 0 0 0 0.6394 -2.8801 -0.7006 C 0 0 0 0 0 0 -0.4140 -3.8222 -1.0606 C 0 0 0 0 0 0 -1.2478 -4.5705 -1.3494 N 0 0 0 0 0 0 4.8902 1.7443 0.6680 O 0 0 0 0 0 0 6.0733 1.1540 1.1836 C 0 0 0 0 0 0 2.6899 2.9170 -0.2806 O 0 0 0 0 0 0 1.4982 3.5821 -0.6725 C 0 0 0 0 0 0 -6.1537 2.1145 -0.6397 H 0 0 0 0 0 0 -7.1541 1.0218 -1.5885 H 0 0 0 0 0 0 -6.6298 0.5289 0.0169 H 0 0 0 0 0 0 -3.0250 -0.5952 -2.3456 H 0 0 0 0 0 0 -0.6220 0.1206 1.1732 H 0 0 0 0 0 0 -4.7162 1.4055 1.0576 H 0 0 0 0 0 0 -3.8350 2.8213 2.6992 H 0 0 0 0 0 0 -4.3398 1.2483 3.3647 H 0 0 0 0 0 0 -3.1631 2.2399 4.2176 H 0 0 0 0 0 0 -0.9390 -1.3398 -2.1663 H 0 0 0 0 0 0 0.6849 1.2002 -0.9748 H 0 0 0 0 0 0 4.7529 -0.9989 0.7972 H 0 0 0 0 0 0 1.9848 -4.4590 -0.0764 H 0 0 0 0 0 0 5.8750 0.6028 2.1038 H 0 0 0 0 0 0 6.5368 0.4885 0.4542 H 0 0 0 0 0 0 6.7928 1.9383 1.4179 H 0 0 0 0 0 0 1.6591 4.6593 -0.6326 H 0 0 0 0 0 0 1.2194 3.3292 -1.6962 H 0 0 0 0 0 0 0.6699 3.3478 -0.0022 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 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03832366 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 15.1588 > 5.55338e-05 > 1 $$$$ ZINC03832350 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0397 -3.0801 1.6261 C 0 0 0 0 0 0 -3.8784 -1.9733 1.3318 O 0 0 0 0 0 0 -3.3532 -0.9267 0.6001 C 0 0 0 0 0 0 -2.0097 -0.8718 0.1565 C 0 0 0 0 0 0 -1.5419 0.2295 -0.5908 C 0 0 0 0 0 0 -2.4187 1.2902 -0.8920 C 0 0 0 0 0 0 -3.7671 1.2569 -0.4596 C 0 0 0 0 0 0 -4.2188 0.1460 0.2871 C 0 0 0 0 0 0 -5.5265 0.1050 0.6955 O 0 0 0 0 0 0 -5.7111 0.5708 2.0210 C 0 0 0 0 0 0 -4.6822 2.2585 -0.7155 O 0 0 0 0 0 0 -4.2860 3.3428 -1.5410 C 0 0 0 0 0 0 -0.2621 0.2946 -1.0114 N 0 0 0 0 0 0 0.7265 -0.6167 -1.1419 C 0 0 0 0 0 0 0.4676 -1.8237 -1.8097 C 0 0 0 0 0 0 1.5103 -2.7500 -1.9649 C 0 0 0 0 0 0 2.7558 -2.5379 -1.5033 N 0 0 0 0 0 0 3.0228 -1.3838 -0.8579 C 0 0 0 0 0 0 2.0330 -0.3855 -0.6485 C 0 0 0 0 0 0 2.3629 0.7976 0.0502 C 0 0 0 0 0 0 3.6756 1.0098 0.5347 C 0 0 0 0 0 0 4.6653 0.0264 0.3157 C 0 0 0 0 0 0 4.3249 -1.1598 -0.3755 C 0 0 0 0 0 0 5.9285 0.2878 0.8055 O 0 0 0 0 0 0 6.9482 -0.6784 0.6034 C 0 0 0 0 0 0 4.0599 2.1408 1.2227 O 0 0 0 0 0 0 3.0798 3.1208 1.5285 C 0 0 0 0 0 0 -3.6084 -3.8223 2.1861 H 0 0 0 0 0 0 -2.1897 -2.7835 2.2420 H 0 0 0 0 0 0 -2.6783 -3.5605 0.7158 H 0 0 0 0 0 0 -1.3205 -1.6685 0.3868 H 0 0 0 0 0 0 -2.0448 2.1244 -1.4639 H 0 0 0 0 0 0 -5.1707 -0.0457 2.7404 H 0 0 0 0 0 0 -5.3766 1.6040 2.1248 H 0 0 0 0 0 0 -6.7699 0.5336 2.2763 H 0 0 0 0 0 0 -3.4808 3.9186 -1.0831 H 0 0 0 0 0 0 -3.9721 2.9998 -2.5278 H 0 0 0 0 0 0 -5.1326 4.0150 -1.6804 H 0 0 0 0 0 0 0.0516 1.2341 -1.2060 H 0 0 0 0 0 0 -0.5116 -2.0396 -2.2124 H 0 0 0 0 0 0 1.3411 -3.6852 -2.4786 H 0 0 0 0 0 0 1.5933 1.5303 0.2208 H 0 0 0 0 0 0 5.0488 -1.9355 -0.5562 H 0 0 0 0 0 0 6.7004 -1.6254 1.0845 H 0 0 0 0 0 0 7.1318 -0.8476 -0.4584 H 0 0 0 0 0 0 7.8769 -0.3177 1.0450 H 0 0 0 0 0 0 3.5437 3.9250 2.0995 H 0 0 0 0 0 0 2.6598 3.5604 0.6231 H 0 0 0 0 0 0 2.2763 2.7054 2.1383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03832350 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 0.342323 > 8.31919e-05 > 1 $$$$ ZINC03815352 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.7727 -3.3777 1.1574 C 0 0 0 0 0 0 -4.4416 -2.1596 0.8666 O 0 0 0 0 0 0 -3.6832 -1.0772 0.4670 C 0 0 0 0 0 0 -2.2674 -1.0643 0.4738 C 0 0 0 0 0 0 -1.5518 0.0718 0.0408 C 0 0 0 0 0 0 -2.2579 1.2137 -0.3887 C 0 0 0 0 0 0 -3.6742 1.2263 -0.4004 C 0 0 0 0 0 0 -4.3731 0.0787 0.0352 C 0 0 0 0 0 0 -5.7437 0.0881 0.0123 O 0 0 0 0 0 0 -6.3226 0.3676 1.2753 C 0 0 0 0 0 0 -4.4302 2.3087 -0.8043 O 0 0 0 0 0 0 -3.7638 3.4258 -1.3717 C 0 0 0 0 0 0 -0.2016 0.1054 0.0617 N 0 0 0 0 0 0 0.7876 -0.7480 -0.2845 C 0 0 0 0 0 0 2.1435 -0.3780 -0.1776 C 0 0 0 0 0 0 2.5760 0.8725 0.3183 C 0 0 0 0 0 0 3.9571 1.1746 0.3944 C 0 0 0 0 0 0 4.9049 0.2161 -0.0296 C 0 0 0 0 0 0 4.4576 -1.0337 -0.5172 C 0 0 0 0 0 0 3.0886 -1.3430 -0.5936 C 0 0 0 0 0 0 2.7021 -2.5404 -1.0575 N 0 0 0 0 0 0 1.3996 -2.7819 -1.1077 C 0 0 0 0 0 0 0.4303 -1.9537 -0.7450 N 0 0 0 0 0 0 6.2366 0.5658 0.0641 O 0 0 0 0 0 0 7.2159 -0.3729 -0.3534 C 0 0 0 0 0 0 4.4497 2.3720 0.8661 O 0 0 0 0 0 0 3.5384 3.3456 1.3522 C 0 0 0 0 0 0 -3.1808 -3.7219 0.3079 H 0 0 0 0 0 0 -3.1282 -3.2787 2.0317 H 0 0 0 0 0 0 -4.5107 -4.1486 1.3783 H 0 0 0 0 0 0 -1.7089 -1.9241 0.8088 H 0 0 0 0 0 0 -1.6996 2.0768 -0.7137 H 0 0 0 0 0 0 -7.4078 0.3961 1.1801 H 0 0 0 0 0 0 -6.0711 -0.3971 2.0111 H 0 0 0 0 0 0 -5.9931 1.3369 1.6521 H 0 0 0 0 0 0 -3.1159 3.9148 -0.6433 H 0 0 0 0 0 0 -3.1773 3.1397 -2.2459 H 0 0 0 0 0 0 -4.5037 4.1571 -1.6968 H 0 0 0 0 0 0 0.1558 1.0352 0.1863 H 0 0 0 0 0 0 1.8456 1.5912 0.6463 H 0 0 0 0 0 0 5.1445 -1.7940 -0.8463 H 0 0 0 0 0 0 1.0977 -3.7496 -1.4802 H 0 0 0 0 0 0 7.1064 -0.6195 -1.4102 H 0 0 0 0 0 0 8.2076 0.0581 -0.2167 H 0 0 0 0 0 0 7.1693 -1.2873 0.2395 H 0 0 0 0 0 0 2.8631 3.6872 0.5668 H 0 0 0 0 0 0 2.9572 2.9645 2.1929 H 0 0 0 0 0 0 4.0963 4.2129 1.7052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03815352 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -69.9219 > 4.80271e-05 > 1 $$$$ ZINC03832354 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.5751 0.2255 0.5188 C 0 0 0 0 0 0 -6.0617 0.3531 0.6982 C 0 0 0 0 0 0 -5.4247 -0.2436 -0.4181 O 0 0 0 0 0 0 -4.0566 -0.2038 -0.3448 C 0 0 0 0 0 0 -3.3645 0.9457 -0.7884 C 0 0 0 0 0 0 -1.9505 0.9604 -0.7174 C 0 0 0 0 0 0 -1.2406 -0.1471 -0.2077 C 0 0 0 0 0 0 -1.9487 -1.2877 0.2218 C 0 0 0 0 0 0 -3.3633 -1.3262 0.1600 C 0 0 0 0 0 0 -4.1233 -2.4027 0.5721 O 0 0 0 0 0 0 -3.4585 -3.5409 1.0975 C 0 0 0 0 0 0 0.1087 -0.1533 -0.1538 N 0 0 0 0 0 0 1.0584 0.7285 0.2291 C 0 0 0 0 0 0 2.4270 0.3937 0.1890 C 0 0 0 0 0 0 2.9146 -0.8488 -0.2745 C 0 0 0 0 0 0 4.3051 -1.1149 -0.2832 C 0 0 0 0 0 0 5.2067 -0.1283 0.1756 C 0 0 0 0 0 0 4.7047 1.1133 0.6298 C 0 0 0 0 0 0 3.3260 1.3870 0.6390 C 0 0 0 0 0 0 2.8870 2.5776 1.0727 N 0 0 0 0 0 0 1.5777 2.7850 1.0592 C 0 0 0 0 0 0 0.6481 1.9280 0.6608 N 0 0 0 0 0 0 6.5500 -0.4436 0.1479 O 0 0 0 0 0 0 7.4841 0.5252 0.5987 C 0 0 0 0 0 0 4.8502 -2.3028 -0.7201 O 0 0 0 0 0 0 3.9892 -3.2997 -1.2488 C 0 0 0 0 0 0 -4.1208 1.9952 -1.2713 O 0 0 0 0 0 0 -3.4490 3.1774 -1.6789 C 0 0 0 0 0 0 -8.1074 0.6709 1.3589 H 0 0 0 0 0 0 -7.9009 0.7282 -0.3920 H 0 0 0 0 0 0 -7.8703 -0.8214 0.4484 H 0 0 0 0 0 0 -5.7833 1.4048 0.7813 H 0 0 0 0 0 0 -5.7513 -0.1441 1.6188 H 0 0 0 0 0 0 -1.3885 1.8184 -1.0513 H 0 0 0 0 0 0 -1.3933 -2.1275 0.6074 H 0 0 0 0 0 0 -2.7954 -3.9920 0.3581 H 0 0 0 0 0 0 -2.8885 -3.2916 1.9935 H 0 0 0 0 0 0 -4.1985 -4.2909 1.3765 H 0 0 0 0 0 0 0.4919 -1.0763 -0.2497 H 0 0 0 0 0 0 2.2191 -1.5892 -0.6295 H 0 0 0 0 0 0 5.3554 1.8942 0.9832 H 0 0 0 0 0 0 1.2336 3.7476 1.4077 H 0 0 0 0 0 0 8.4920 0.1197 0.5118 H 0 0 0 0 0 0 7.4404 1.4320 -0.0058 H 0 0 0 0 0 0 7.3201 0.7791 1.6467 H 0 0 0 0 0 0 3.2836 -3.6568 -0.4976 H 0 0 0 0 0 0 3.4420 -2.9348 -2.1190 H 0 0 0 0 0 0 4.5857 -4.1534 -1.5706 H 0 0 0 0 0 0 -2.8846 3.6196 -0.8566 H 0 0 0 0 0 0 -2.7781 2.9854 -2.5173 H 0 0 0 0 0 0 -4.1835 3.9127 -2.0070 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 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 36 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 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03832354 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -72.5237 > 9.93005e-05 > 1 $$$$ ZINC03832344 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.5598 -3.3573 -1.9820 C 0 0 0 0 0 0 -3.9509 -2.5932 -0.8518 O 0 0 0 0 0 0 -3.2397 -1.4488 -0.5517 C 0 0 0 0 0 0 -2.0549 -1.0579 -1.2219 C 0 0 0 0 0 0 -1.3740 0.1178 -0.8493 C 0 0 0 0 0 0 -1.8837 0.9182 0.1945 C 0 0 0 0 0 0 -3.0710 0.5516 0.8729 C 0 0 0 0 0 0 -3.7315 -0.6406 0.4972 C 0 0 0 0 0 0 -4.8849 -1.0136 1.1369 O 0 0 0 0 0 0 -4.6537 -1.6763 2.3681 C 0 0 0 0 0 0 -3.6273 1.2925 1.8962 O 0 0 0 0 0 0 -3.1025 2.5865 2.1531 C 0 0 0 0 0 0 -0.2383 0.4519 -1.4960 N 0 0 0 0 0 0 0.8321 1.1990 -1.1273 C 0 0 0 0 0 0 1.9762 0.5775 -0.5595 C 0 0 0 0 0 0 2.0245 -0.8177 -0.3308 C 0 0 0 0 0 0 3.1700 -1.4233 0.2374 C 0 0 0 0 0 0 4.2831 -0.6238 0.5763 C 0 0 0 0 0 0 4.2276 0.7714 0.3530 C 0 0 0 0 0 0 3.0914 1.3837 -0.2042 C 0 0 0 0 0 0 3.0970 2.7187 -0.3849 N 0 0 0 0 0 0 2.0084 3.3061 -0.9181 C 0 0 0 0 0 0 0.8542 2.6046 -1.3074 C 0 0 0 0 0 0 -0.2510 3.3648 -1.8814 C 0 0 0 0 0 0 -1.1248 3.9738 -2.3337 N 0 0 0 0 0 0 5.3754 -1.2670 1.1207 O 0 0 0 0 0 0 6.5110 -0.4942 1.4777 C 0 0 0 0 0 0 3.2719 -2.7753 0.4851 O 0 0 0 0 0 0 2.1339 -3.5970 0.2729 C 0 0 0 0 0 0 -4.2592 -4.1824 -2.1160 H 0 0 0 0 0 0 -2.5663 -3.7867 -1.8478 H 0 0 0 0 0 0 -3.5775 -2.7594 -2.8943 H 0 0 0 0 0 0 -1.6556 -1.6590 -2.0230 H 0 0 0 0 0 0 -1.3543 1.8164 0.4675 H 0 0 0 0 0 0 -4.0521 -2.5748 2.2232 H 0 0 0 0 0 0 -4.1474 -1.0286 3.0848 H 0 0 0 0 0 0 -5.6061 -1.9773 2.8040 H 0 0 0 0 0 0 -3.7108 3.0758 2.9136 H 0 0 0 0 0 0 -2.0815 2.5332 2.5328 H 0 0 0 0 0 0 -3.1253 3.2128 1.2600 H 0 0 0 0 0 0 -0.0116 -0.1947 -2.2384 H 0 0 0 0 0 0 1.1671 -1.4169 -0.5854 H 0 0 0 0 0 0 5.0536 1.4144 0.6048 H 0 0 0 0 0 0 2.0680 4.3787 -1.0402 H 0 0 0 0 0 0 7.2775 -1.1512 1.8882 H 0 0 0 0 0 0 6.9389 0.0096 0.6100 H 0 0 0 0 0 0 6.2659 0.2442 2.2422 H 0 0 0 0 0 0 1.2840 -3.2662 0.8717 H 0 0 0 0 0 0 1.8500 -3.6200 -0.7799 H 0 0 0 0 0 0 2.3689 -4.6184 0.5720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 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 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03832344 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 24.0102 > 7.43919e-05 > 1 $$$$ ZINC03832352 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.2320 0.5711 2.3558 C 0 0 0 0 0 0 -5.0778 -0.0242 1.0751 O 0 0 0 0 0 0 -3.8010 -0.2458 0.5985 C 0 0 0 0 0 0 -2.6464 -0.0848 1.4022 C 0 0 0 0 0 0 -1.3632 -0.3332 0.8845 C 0 0 0 0 0 0 -1.2224 -0.7782 -0.4446 C 0 0 0 0 0 0 -2.3594 -0.9587 -1.2668 C 0 0 0 0 0 0 -3.6437 -0.6771 -0.7463 C 0 0 0 0 0 0 -4.7149 -0.8713 -1.5885 O 0 0 0 0 0 0 -5.6304 0.2086 -1.7029 C 0 0 0 0 0 0 -2.2908 -1.3877 -2.5773 O 0 0 0 0 0 0 -1.0210 -1.7190 -3.1197 C 0 0 0 0 0 0 -0.2715 -0.1582 1.7004 O 0 0 0 0 0 0 0.6704 0.7706 1.3192 C 0 0 0 0 0 0 1.8808 0.3478 0.7206 C 0 0 0 0 0 0 2.1489 -1.0229 0.5214 C 0 0 0 0 0 0 3.3490 -1.4398 -0.1009 C 0 0 0 0 0 0 4.2913 -0.4707 -0.5114 C 0 0 0 0 0 0 4.0187 0.9004 -0.2914 C 0 0 0 0 0 0 2.8271 1.3245 0.3212 C 0 0 0 0 0 0 2.6153 2.6424 0.5101 N 0 0 0 0 0 0 1.4740 3.0410 1.1067 C 0 0 0 0 0 0 0.4730 2.1527 1.5336 C 0 0 0 0 0 0 -0.7176 2.6755 2.1854 C 0 0 0 0 0 0 -1.6653 3.0900 2.7036 N 0 0 0 0 0 0 5.4433 -0.9323 -1.1137 O 0 0 0 0 0 0 6.4191 0.0114 -1.5278 C 0 0 0 0 0 0 3.6628 -2.7604 -0.3392 O 0 0 0 0 0 0 2.7378 -3.7641 0.0518 C 0 0 0 0 0 0 -6.2893 0.7643 2.5364 H 0 0 0 0 0 0 -4.7074 1.5258 2.4210 H 0 0 0 0 0 0 -4.8798 -0.0912 3.1476 H 0 0 0 0 0 0 -2.7164 0.2356 2.4302 H 0 0 0 0 0 0 -0.2327 -0.9773 -0.8207 H 0 0 0 0 0 0 -6.0489 0.2177 -2.7091 H 0 0 0 0 0 0 -6.4602 0.0919 -1.0059 H 0 0 0 0 0 0 -5.1573 1.1773 -1.5329 H 0 0 0 0 0 0 -0.3583 -0.8530 -3.1422 H 0 0 0 0 0 0 -0.5453 -2.5258 -2.5605 H 0 0 0 0 0 0 -1.1485 -2.0617 -4.1465 H 0 0 0 0 0 0 1.4190 -1.7444 0.8521 H 0 0 0 0 0 0 4.7147 1.6671 -0.5863 H 0 0 0 0 0 0 1.3625 4.1071 1.2473 H 0 0 0 0 0 0 6.0198 0.6936 -2.2795 H 0 0 0 0 0 0 6.8019 0.5855 -0.6830 H 0 0 0 0 0 0 7.2610 -0.5161 -1.9759 H 0 0 0 0 0 0 3.1376 -4.7427 -0.2138 H 0 0 0 0 0 0 2.5742 -3.7576 1.1302 H 0 0 0 0 0 0 1.7823 -3.6488 -0.4618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03832352 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 3.44587 > 6.01705e-05 > 1 $$$$ ZINC03832362 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.0380 -1.5267 -1.3384 C 0 0 0 0 0 0 -5.9218 -0.0509 -0.9327 C 0 0 0 0 0 0 -7.2947 0.6003 -0.7431 C 0 0 0 0 0 0 -5.2373 0.0472 0.3102 O 0 0 0 0 0 0 -3.8660 0.0385 0.2275 C 0 0 0 0 0 0 -3.1721 1.1719 -0.2588 C 0 0 0 0 0 0 -1.7583 1.1309 -0.3236 C 0 0 0 0 0 0 -1.0458 -0.0058 0.1120 C 0 0 0 0 0 0 -1.7536 -1.1194 0.6067 C 0 0 0 0 0 0 -3.1681 -1.1049 0.6763 C 0 0 0 0 0 0 -3.9241 -2.1587 1.1504 O 0 0 0 0 0 0 -3.2536 -3.2778 1.7081 C 0 0 0 0 0 0 0.3015 -0.0661 0.0363 N 0 0 0 0 0 0 1.3199 0.7773 0.3162 C 0 0 0 0 0 0 2.6631 0.3778 0.1642 C 0 0 0 0 0 0 3.0512 -0.8945 -0.3125 C 0 0 0 0 0 0 4.4220 -1.2258 -0.4367 C 0 0 0 0 0 0 5.4043 -0.2745 -0.0806 C 0 0 0 0 0 0 5.0010 0.9973 0.3884 C 0 0 0 0 0 0 3.6424 1.3355 0.5123 C 0 0 0 0 0 0 3.2979 2.5530 0.9565 N 0 0 0 0 0 0 2.0034 2.8213 1.0534 C 0 0 0 0 0 0 1.0045 2.0024 0.7555 N 0 0 0 0 0 0 6.7243 -0.6528 -0.2190 O 0 0 0 0 0 0 7.7373 0.2779 0.1300 C 0 0 0 0 0 0 4.8723 -2.4457 -0.8933 O 0 0 0 0 0 0 3.9235 -3.4146 -1.3122 C 0 0 0 0 0 0 -3.9226 2.2653 -0.6447 O 0 0 0 0 0 0 -3.2410 3.4607 -0.9935 C 0 0 0 0 0 0 -6.5396 -2.1067 -0.5635 H 0 0 0 0 0 0 -6.6030 -1.6380 -2.2637 H 0 0 0 0 0 0 -5.0547 -1.9693 -1.4968 H 0 0 0 0 0 0 -5.3944 0.4893 -1.7205 H 0 0 0 0 0 0 -7.1856 1.6464 -0.4560 H 0 0 0 0 0 0 -7.8796 0.5661 -1.6621 H 0 0 0 0 0 0 -7.8637 0.0987 0.0400 H 0 0 0 0 0 0 -1.1982 1.9707 -0.7034 H 0 0 0 0 0 0 -1.1974 -1.9816 0.9377 H 0 0 0 0 0 0 -3.9916 -3.9868 2.0831 H 0 0 0 0 0 0 -2.6515 -3.7945 0.9599 H 0 0 0 0 0 0 -2.6204 -2.9868 2.5474 H 0 0 0 0 0 0 0.6361 -1.0060 -0.0754 H 0 0 0 0 0 0 2.2945 -1.6078 -0.5888 H 0 0 0 0 0 0 5.7150 1.7530 0.6663 H 0 0 0 0 0 0 1.7352 3.8051 1.4097 H 0 0 0 0 0 0 7.6829 1.1758 -0.4869 H 0 0 0 0 0 0 7.6768 0.5565 1.1828 H 0 0 0 0 0 0 8.7143 -0.1762 -0.0349 H 0 0 0 0 0 0 4.4499 -4.3025 -1.6624 H 0 0 0 0 0 0 3.2756 -3.7202 -0.4897 H 0 0 0 0 0 0 3.3145 -3.0464 -2.1389 H 0 0 0 0 0 0 -2.6399 3.3277 -1.8939 H 0 0 0 0 0 0 -3.9713 4.2433 -1.1984 H 0 0 0 0 0 0 -2.6033 3.8099 -0.1800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03832362 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -75.9265 > 9.35851e-05 > 1 $$$$ ZINC03832357 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -9.3339 -0.3651 -1.3156 C 0 0 0 0 0 0 -7.8267 -0.4006 -1.5956 C 0 0 0 0 0 0 -6.9868 -0.1018 -0.3449 C 0 0 0 0 0 0 -5.4796 -0.1364 -0.6213 C 0 0 0 0 0 0 -4.7946 0.1461 0.5864 O 0 0 0 0 0 0 -3.4306 0.1153 0.4551 C 0 0 0 0 0 0 -2.7442 1.2629 -0.0016 C 0 0 0 0 0 0 -1.3345 1.2118 -0.1228 C 0 0 0 0 0 0 -0.6207 0.0443 0.2212 C 0 0 0 0 0 0 -1.3239 -1.0898 0.6758 C 0 0 0 0 0 0 -2.7345 -1.0637 0.8016 C 0 0 0 0 0 0 -3.4883 -2.1356 1.2362 O 0 0 0 0 0 0 -2.8130 -3.2902 1.7101 C 0 0 0 0 0 0 0.7218 -0.0259 0.0905 N 0 0 0 0 0 0 1.7605 0.7899 0.3776 C 0 0 0 0 0 0 3.0919 0.3861 0.1512 C 0 0 0 0 0 0 3.4459 -0.8609 -0.4111 C 0 0 0 0 0 0 4.8068 -1.1984 -0.6071 C 0 0 0 0 0 0 5.8136 -0.2788 -0.2364 C 0 0 0 0 0 0 5.4441 0.9683 0.3188 C 0 0 0 0 0 0 4.0955 1.3126 0.5143 C 0 0 0 0 0 0 3.7832 2.5064 1.0394 N 0 0 0 0 0 0 2.4967 2.7818 1.2016 C 0 0 0 0 0 0 1.4772 1.9912 0.8972 N 0 0 0 0 0 0 7.1225 -0.6620 -0.4472 O 0 0 0 0 0 0 8.1595 0.2373 -0.0862 C 0 0 0 0 0 0 5.2242 -2.3949 -1.1488 O 0 0 0 0 0 0 4.2483 -3.3286 -1.5849 C 0 0 0 0 0 0 -3.5015 2.3746 -0.3129 O 0 0 0 0 0 0 -2.8241 3.5798 -0.6352 C 0 0 0 0 0 0 -9.6135 -1.1041 -0.5640 H 0 0 0 0 0 0 -9.6452 0.6152 -0.9531 H 0 0 0 0 0 0 -9.9035 -0.5802 -2.2201 H 0 0 0 0 0 0 -7.5884 0.3230 -2.3764 H 0 0 0 0 0 0 -7.5568 -1.3807 -1.9911 H 0 0 0 0 0 0 -7.2210 -0.8244 0.4379 H 0 0 0 0 0 0 -7.2522 0.8789 0.0517 H 0 0 0 0 0 0 -5.2206 0.5975 -1.3861 H 0 0 0 0 0 0 -5.1874 -1.1196 -0.9945 H 0 0 0 0 0 0 -0.7796 2.0651 -0.4795 H 0 0 0 0 0 0 -0.7674 -1.9770 0.9318 H 0 0 0 0 0 0 -2.2425 -3.7719 0.9152 H 0 0 0 0 0 0 -2.1485 -3.0514 2.5416 H 0 0 0 0 0 0 -3.5464 -4.0109 2.0717 H 0 0 0 0 0 0 1.0403 -0.9612 -0.0869 H 0 0 0 0 0 0 2.6705 -1.5497 -0.6976 H 0 0 0 0 0 0 6.1774 1.6998 0.6109 H 0 0 0 0 0 0 2.2545 3.7464 1.6229 H 0 0 0 0 0 0 8.1428 0.4564 0.9823 H 0 0 0 0 0 0 9.1238 -0.2165 -0.3143 H 0 0 0 0 0 0 8.0924 1.1692 -0.6490 H 0 0 0 0 0 0 3.6130 -2.9076 -2.3653 H 0 0 0 0 0 0 4.7501 -4.2003 -2.0050 H 0 0 0 0 0 0 3.6284 -3.6741 -0.7567 H 0 0 0 0 0 0 -2.1553 3.8901 0.1690 H 0 0 0 0 0 0 -2.2562 3.4814 -1.5612 H 0 0 0 0 0 0 -3.5554 4.3747 -0.7806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03832357 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -68.8514 > 0.000118665 > 1 $$$$ ZINC03832356 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.4414 0.8916 -1.7071 C 0 0 0 0 0 0 1.5436 0.6635 -0.6791 C 0 0 0 0 0 0 1.2529 0.0734 0.5772 C 0 0 0 0 0 0 2.2793 -0.1012 1.5250 C 0 0 0 0 0 0 3.6119 0.2687 1.2298 C 0 0 0 0 0 0 3.9005 0.8394 -0.0290 C 0 0 0 0 0 0 2.8693 1.0602 -0.9796 C 0 0 0 0 0 0 3.1152 1.6138 -2.2180 O 0 0 0 0 0 0 3.9125 2.7903 -2.2448 C 0 0 0 0 0 0 5.2009 1.1587 -0.3220 O 0 0 0 0 0 0 5.9308 0.0628 -0.8484 C 0 0 0 0 0 0 4.6670 0.0971 2.1039 O 0 0 0 0 0 0 4.4429 -0.6407 3.2956 C 0 0 0 0 0 0 0.0114 -0.3404 0.9099 N 0 0 0 0 0 0 -0.9003 -1.1450 0.3044 C 0 0 0 0 0 0 -2.2399 -0.6964 0.1496 C 0 0 0 0 0 0 -2.6476 0.5848 0.5910 C 0 0 0 0 0 0 -3.9834 1.0217 0.4265 C 0 0 0 0 0 0 -4.9246 0.1650 -0.1840 C 0 0 0 0 0 0 -4.5117 -1.1115 -0.6302 C 0 0 0 0 0 0 -3.1856 -1.5524 -0.4771 C 0 0 0 0 0 0 -2.8548 -2.7761 -0.9312 N 0 0 0 0 0 0 -1.5850 -3.1999 -0.7849 C 0 0 0 0 0 0 -0.5715 -2.4400 -0.1758 C 0 0 0 0 0 0 0.7512 -3.0455 -0.0584 C 0 0 0 0 0 0 1.7980 -3.5310 0.0350 N 0 0 0 0 0 0 -6.2135 0.6392 -0.3143 O 0 0 0 0 0 0 -7.1849 -0.1928 -0.9295 C 0 0 0 0 0 0 -4.4357 2.2584 0.8334 O 0 0 0 0 0 0 -3.5038 3.1851 1.3702 C 0 0 0 0 0 0 -0.4454 1.3103 -1.2330 H 0 0 0 0 0 0 0.7362 1.5872 -2.4915 H 0 0 0 0 0 0 0.1713 -0.0518 -2.1803 H 0 0 0 0 0 0 2.0330 -0.5525 2.4729 H 0 0 0 0 0 0 3.8098 3.3848 -1.3353 H 0 0 0 0 0 0 4.9644 2.5467 -2.3934 H 0 0 0 0 0 0 3.6020 3.4140 -3.0828 H 0 0 0 0 0 0 5.9910 -0.7582 -0.1327 H 0 0 0 0 0 0 5.4747 -0.3085 -1.7674 H 0 0 0 0 0 0 6.9472 0.3791 -1.0819 H 0 0 0 0 0 0 3.7506 -0.1226 3.9601 H 0 0 0 0 0 0 4.0618 -1.6403 3.0811 H 0 0 0 0 0 0 5.3864 -0.7557 3.8289 H 0 0 0 0 0 0 -0.2564 -0.0809 1.8487 H 0 0 0 0 0 0 -1.9193 1.2352 1.0451 H 0 0 0 0 0 0 -5.1987 -1.7901 -1.1062 H 0 0 0 0 0 0 -1.3776 -4.1916 -1.1621 H 0 0 0 0 0 0 -7.3277 -1.1187 -0.3709 H 0 0 0 0 0 0 -8.1415 0.3289 -0.9525 H 0 0 0 0 0 0 -6.9130 -0.4281 -1.9593 H 0 0 0 0 0 0 -4.0180 4.1187 1.5981 H 0 0 0 0 0 0 -3.0650 2.8167 2.2982 H 0 0 0 0 0 0 -2.7100 3.4124 0.6572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03832356 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 19.8669 > 0.000128374 > 1 $$$$ ZINC03832345 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.0781 -0.6539 1.2758 C 0 0 0 0 0 0 -5.8142 -0.2309 0.5258 C 0 0 0 0 0 0 -4.7168 -0.9607 1.0464 O 0 0 0 0 0 0 -3.5300 -0.6649 0.4282 C 0 0 0 0 0 0 -3.0961 -1.4686 -0.6492 C 0 0 0 0 0 0 -1.8621 -1.1670 -1.2755 C 0 0 0 0 0 0 -1.0770 -0.0848 -0.8314 C 0 0 0 0 0 0 -1.5261 0.7073 0.2465 C 0 0 0 0 0 0 -2.7573 0.4257 0.8863 C 0 0 0 0 0 0 -3.2589 1.1573 1.9443 O 0 0 0 0 0 0 -2.5342 2.2960 2.3834 C 0 0 0 0 0 0 0.0975 0.1685 -1.4452 N 0 0 0 0 0 0 1.1298 0.9990 -1.1541 C 0 0 0 0 0 0 2.3068 0.4887 -0.5450 C 0 0 0 0 0 0 2.4264 -0.8763 -0.1937 C 0 0 0 0 0 0 3.6049 -1.3712 0.4131 C 0 0 0 0 0 0 4.6785 -0.4905 0.6675 C 0 0 0 0 0 0 4.5509 0.8751 0.3230 C 0 0 0 0 0 0 3.3816 1.3780 -0.2735 C 0 0 0 0 0 0 3.3177 2.6906 -0.5702 N 0 0 0 0 0 0 2.1972 3.1734 -1.1411 C 0 0 0 0 0 0 1.0784 2.3829 -1.4560 C 0 0 0 0 0 0 -0.0675 3.0326 -2.0837 C 0 0 0 0 0 0 -0.9738 3.5538 -2.5801 N 0 0 0 0 0 0 5.8057 -1.0276 1.2541 O 0 0 0 0 0 0 6.9023 -0.1703 1.5308 C 0 0 0 0 0 0 3.7770 -2.6890 0.7783 O 0 0 0 0 0 0 2.6765 -3.5787 0.6647 C 0 0 0 0 0 0 -3.9192 -2.5095 -1.0301 O 0 0 0 0 0 0 -3.5244 -3.3213 -2.1250 C 0 0 0 0 0 0 -7.2621 -1.7215 1.1544 H 0 0 0 0 0 0 -6.9830 -0.4487 2.3421 H 0 0 0 0 0 0 -7.9509 -0.1166 0.9053 H 0 0 0 0 0 0 -5.9281 -0.4310 -0.5410 H 0 0 0 0 0 0 -5.6510 0.8415 0.6449 H 0 0 0 0 0 0 -1.5082 -1.7609 -2.1029 H 0 0 0 0 0 0 -0.9147 1.5312 0.5771 H 0 0 0 0 0 0 -3.0779 2.7749 3.1976 H 0 0 0 0 0 0 -1.5497 2.0196 2.7629 H 0 0 0 0 0 0 -2.4228 3.0307 1.5847 H 0 0 0 0 0 0 0.3479 -0.5355 -2.1252 H 0 0 0 0 0 0 1.5980 -1.5374 -0.3844 H 0 0 0 0 0 0 5.3449 1.5782 0.5084 H 0 0 0 0 0 0 2.2010 4.2327 -1.3570 H 0 0 0 0 0 0 7.2991 0.2763 0.6182 H 0 0 0 0 0 0 6.6242 0.6190 2.2304 H 0 0 0 0 0 0 7.7036 -0.7494 1.9894 H 0 0 0 0 0 0 2.9639 -4.5553 1.0541 H 0 0 0 0 0 0 1.8200 -3.2324 1.2450 H 0 0 0 0 0 0 2.3798 -3.7144 -0.3760 H 0 0 0 0 0 0 -3.4295 -2.7370 -3.0411 H 0 0 0 0 0 0 -2.5837 -3.8348 -1.9218 H 0 0 0 0 0 0 -4.2842 -4.0834 -2.2981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03832345 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 21.3228 > 9.16451e-05 > 1 $$$$ ZINC03832347 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.2227 1.0717 2.8694 C 0 0 0 0 0 0 4.6981 1.5052 1.4756 C 0 0 0 0 0 0 6.1476 1.9989 1.4941 C 0 0 0 0 0 0 4.6462 0.3960 0.5869 O 0 0 0 0 0 0 3.4162 0.1497 0.0276 C 0 0 0 0 0 0 2.6875 -0.9799 0.4617 C 0 0 0 0 0 0 1.4211 -1.2428 -0.1132 C 0 0 0 0 0 0 0.8986 -0.4018 -1.1174 C 0 0 0 0 0 0 1.6493 0.7052 -1.5591 C 0 0 0 0 0 0 2.9169 0.9908 -0.9952 C 0 0 0 0 0 0 3.7070 2.0529 -1.3893 O 0 0 0 0 0 0 3.2927 2.8333 -2.4999 C 0 0 0 0 0 0 -0.3134 -0.6336 -1.6623 N 0 0 0 0 0 0 -1.4078 -1.2869 -1.1986 C 0 0 0 0 0 0 -2.4340 -0.5739 -0.5235 C 0 0 0 0 0 0 -2.3359 0.8170 -0.2852 C 0 0 0 0 0 0 -3.3646 1.5145 0.3908 C 0 0 0 0 0 0 -4.5084 0.8125 0.8291 C 0 0 0 0 0 0 -4.5989 -0.5792 0.5954 C 0 0 0 0 0 0 -3.5787 -1.2827 -0.0684 C 0 0 0 0 0 0 -3.7201 -2.6096 -0.2534 N 0 0 0 0 0 0 -2.7424 -3.2843 -0.8883 C 0 0 0 0 0 0 -1.5714 -2.6827 -1.3812 C 0 0 0 0 0 0 -0.5960 -3.5302 -2.0588 C 0 0 0 0 0 0 0.1744 -4.2082 -2.5934 N 0 0 0 0 0 0 -5.4834 1.5430 1.4764 O 0 0 0 0 0 0 -6.6449 0.8691 1.9358 C 0 0 0 0 0 0 -3.3215 2.8669 0.6531 O 0 0 0 0 0 0 -2.1362 3.5851 0.3457 C 0 0 0 0 0 0 3.2583 -1.7605 1.4469 O 0 0 0 0 0 0 2.6309 -2.9886 1.7827 C 0 0 0 0 0 0 4.3017 1.8896 3.5854 H 0 0 0 0 0 0 3.1812 0.7513 2.8485 H 0 0 0 0 0 0 4.8164 0.2369 3.2426 H 0 0 0 0 0 0 4.0645 2.3219 1.1261 H 0 0 0 0 0 0 6.4622 2.3013 0.4950 H 0 0 0 0 0 0 6.2652 2.8575 2.1551 H 0 0 0 0 0 0 6.8258 1.2153 1.8326 H 0 0 0 0 0 0 0.8394 -2.0902 0.2109 H 0 0 0 0 0 0 1.2408 1.3330 -2.3346 H 0 0 0 0 0 0 4.0543 3.5829 -2.7146 H 0 0 0 0 0 0 2.3616 3.3612 -2.2904 H 0 0 0 0 0 0 3.1712 2.2219 -3.3952 H 0 0 0 0 0 0 -0.5456 0.0291 -2.3886 H 0 0 0 0 0 0 -1.4559 1.3411 -0.6170 H 0 0 0 0 0 0 -5.4520 -1.1496 0.9209 H 0 0 0 0 0 0 -2.9082 -4.3459 -1.0084 H 0 0 0 0 0 0 -7.3080 1.5861 2.4196 H 0 0 0 0 0 0 -7.1954 0.4160 1.1104 H 0 0 0 0 0 0 -6.3961 0.1024 2.6707 H 0 0 0 0 0 0 -1.2704 3.1690 0.8629 H 0 0 0 0 0 0 -1.9462 3.5991 -0.7282 H 0 0 0 0 0 0 -2.2488 4.6187 0.6726 H 0 0 0 0 0 0 3.2491 -3.5210 2.5054 H 0 0 0 0 0 0 1.6555 -2.8241 2.2420 H 0 0 0 0 0 0 2.5171 -3.6322 0.9090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03832347 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 18.0061 > 0.000107109 > 1 $$$$ ZINC03834088 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.5802 -3.9277 0.2735 C 0 0 0 0 0 0 -4.0057 -2.6539 0.6975 C 0 0 0 0 0 0 -3.5263 -1.4993 0.0492 C 0 0 0 0 0 0 -2.6215 -1.6139 -1.0270 C 0 0 0 0 0 0 -2.1966 -2.8915 -1.4484 C 0 0 0 0 0 0 -2.6749 -4.0459 -0.7987 C 0 0 0 0 0 0 -2.1007 -0.3575 -1.7109 C 0 0 0 0 0 0 -1.0936 0.3634 -0.9077 N 0 0 0 0 0 0 -1.5049 1.5460 -0.2012 C 0 0 0 0 0 0 -0.5723 2.1754 0.6410 C 0 0 0 0 0 0 0.7582 1.6045 0.7655 C 0 0 0 0 0 0 1.1136 0.4967 0.0872 C 0 0 0 0 0 0 0.1634 -0.1701 -0.8148 C 0 0 0 0 0 0 0.5015 -1.1556 -1.4777 O 0 0 0 0 0 0 2.4717 -0.0470 0.2464 C 0 0 0 0 0 0 3.5100 0.3771 -0.6159 C 0 0 0 0 0 0 4.7970 -0.1813 -0.4900 C 0 0 0 0 0 0 5.0513 -1.1666 0.4833 C 0 0 0 0 0 0 4.0148 -1.5975 1.3336 C 0 0 0 0 0 0 2.7243 -1.0455 1.2163 C 0 0 0 0 0 0 1.4777 -1.5990 2.2796 Cl 0 0 0 0 0 0 3.2359 1.5836 -1.8243 Cl 0 0 0 0 0 0 -0.9882 3.3269 1.3274 C 0 0 0 0 0 0 -2.2296 3.8170 1.1926 N 0 0 0 0 0 0 -3.0216 3.1572 0.3779 C 0 0 0 0 0 0 -2.7485 2.0689 -0.3112 N 0 0 0 0 0 0 -4.2734 3.6537 0.2355 N 0 0 0 0 0 0 -3.9454 -4.8137 0.7721 H 0 0 0 0 0 0 -4.6990 -2.5625 1.5209 H 0 0 0 0 0 0 -3.8563 -0.5240 0.3782 H 0 0 0 0 0 0 -1.4903 -2.9890 -2.2610 H 0 0 0 0 0 0 -2.3421 -5.0218 -1.1211 H 0 0 0 0 0 0 -2.9526 0.2693 -1.9718 H 0 0 0 0 0 0 -1.6705 -0.6255 -2.6774 H 0 0 0 0 0 0 1.4604 2.0943 1.4255 H 0 0 0 0 0 0 5.5892 0.1461 -1.1477 H 0 0 0 0 0 0 6.0388 -1.5955 0.5741 H 0 0 0 0 0 0 4.2058 -2.3579 2.0770 H 0 0 0 0 0 0 -0.3223 3.8566 1.9927 H 0 0 0 0 0 0 -4.5716 4.3431 0.9050 H 0 0 0 0 0 0 -4.9609 3.0592 -0.1955 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 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 26 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 2 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03834088 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -106.674 > 0.000109085 > 1 $$$$ ZINC03815564 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.9134 -1.2263 0.6984 C 0 0 0 0 0 0 3.8278 -1.6213 1.5037 C 0 0 0 0 0 0 2.5605 -1.0330 1.3253 C 0 0 0 0 0 0 2.3814 -0.0345 0.3391 C 0 0 0 0 0 0 3.4686 0.3533 -0.4785 C 0 0 0 0 0 0 4.7319 -0.2410 -0.2913 C 0 0 0 0 0 0 3.2821 1.5559 -1.7071 Cl 0 0 0 0 0 0 1.0471 0.5445 0.1182 C 0 0 0 0 0 0 0.7094 1.6938 0.7335 C 0 0 0 0 0 0 -0.6016 2.2943 0.5507 C 0 0 0 0 0 0 -0.9934 3.4983 1.1571 C 0 0 0 0 0 0 -2.2171 4.0143 0.9691 N 0 0 0 0 0 0 -3.0150 3.3298 0.1809 C 0 0 0 0 0 0 -2.7622 2.1936 -0.4360 N 0 0 0 0 0 0 -1.5378 1.6435 -0.2707 C 0 0 0 0 0 0 -1.1488 0.4123 -0.8980 N 0 0 0 0 0 0 0.0997 -0.1337 -0.7773 C 0 0 0 0 0 0 0.4278 -1.1418 -1.4090 O 0 0 0 0 0 0 -2.1720 -0.3537 -1.6359 C 0 0 0 0 0 0 -2.5040 -1.6970 -1.0022 C 0 0 0 0 0 0 -2.6216 -2.8559 -1.7903 C 0 0 0 0 0 0 -2.9230 -4.0750 -1.1587 C 0 0 0 0 0 0 -3.1215 -4.1883 0.1684 N 0 0 0 0 0 0 -3.0140 -3.0771 0.9205 C 0 0 0 0 0 0 -2.7140 -1.8117 0.3864 C 0 0 0 0 0 0 -4.2485 3.8528 -0.0147 N 0 0 0 0 0 0 1.2507 -1.5410 2.3346 Cl 0 0 0 0 0 0 5.8829 -1.6830 0.8358 H 0 0 0 0 0 0 3.9632 -2.3819 2.2591 H 0 0 0 0 0 0 5.5620 0.0580 -0.9150 H 0 0 0 0 0 0 1.4094 2.1934 1.3887 H 0 0 0 0 0 0 -0.3233 4.0485 1.8012 H 0 0 0 0 0 0 -3.1092 0.1852 -1.7637 H 0 0 0 0 0 0 -1.8065 -0.5165 -2.6509 H 0 0 0 0 0 0 -2.4665 -2.8263 -2.8586 H 0 0 0 0 0 0 -3.0112 -4.9833 -1.7362 H 0 0 0 0 0 0 -3.1784 -3.1981 1.9811 H 0 0 0 0 0 0 -2.6503 -0.9562 1.0417 H 0 0 0 0 0 0 -4.5361 4.5894 0.6078 H 0 0 0 0 0 0 -4.9483 3.2503 -0.4138 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03815564 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -158.823 > 0.000117087 > 1 $$$$ ZINC03832361 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.0137 -0.6669 2.8088 C 0 0 0 0 0 0 0.6086 -0.3553 1.4992 N 0 0 0 0 0 0 -0.3042 -0.0673 0.4321 C 0 0 0 0 0 0 0.2219 0.2348 -0.8327 C 0 0 0 0 0 0 1.6656 0.2428 -1.0059 C 0 0 0 0 0 0 2.4975 -0.0324 0.0179 C 0 0 0 0 0 0 1.9682 -0.3519 1.3529 C 0 0 0 0 0 0 2.7239 -0.6049 2.2953 O 0 0 0 0 0 0 3.9521 -0.0123 -0.2048 C 0 0 0 0 0 0 4.6279 -1.1988 -0.5749 C 0 0 0 0 0 0 6.0265 -1.1855 -0.7420 C 0 0 0 0 0 0 6.7553 0.0010 -0.5328 C 0 0 0 0 0 0 6.0842 1.1792 -0.1532 C 0 0 0 0 0 0 4.6859 1.1770 0.0166 C 0 0 0 0 0 0 3.8978 2.6442 0.4827 Cl 0 0 0 0 0 0 3.7681 -2.6755 -0.8418 Cl 0 0 0 0 0 0 -0.6907 0.5130 -1.8607 C 0 0 0 0 0 0 -2.0149 0.4930 -1.6510 N 0 0 0 0 0 0 -2.4092 0.1973 -0.4248 C 0 0 0 0 0 0 -1.6430 -0.0797 0.6125 N 0 0 0 0 0 0 -3.7472 0.1715 -0.1908 N 0 0 0 0 0 0 -4.8267 0.4286 -1.1175 C 0 0 0 0 0 0 -6.1840 0.2957 -0.4515 C 0 0 0 0 0 0 -7.3613 0.5079 -1.1885 C 0 0 0 0 0 0 -8.5983 0.3753 -0.5353 C 0 0 0 0 0 0 -8.6075 0.0361 0.8279 C 0 0 0 0 0 0 -7.3788 -0.1566 1.4818 C 0 0 0 0 0 0 -6.1888 -0.0314 0.8628 N 0 0 0 0 0 0 -0.6375 -1.5368 2.7202 H 0 0 0 0 0 0 0.7312 -0.8817 3.6011 H 0 0 0 0 0 0 -0.5959 0.1719 3.1458 H 0 0 0 0 0 0 2.0568 0.4773 -1.9858 H 0 0 0 0 0 0 6.5400 -2.0923 -1.0273 H 0 0 0 0 0 0 7.8284 0.0060 -0.6581 H 0 0 0 0 0 0 6.6420 2.0894 0.0138 H 0 0 0 0 0 0 -0.3567 0.7536 -2.8593 H 0 0 0 0 0 0 -4.0685 -0.0531 0.7428 H 0 0 0 0 0 0 -4.7589 -0.2720 -1.9502 H 0 0 0 0 0 0 -4.7174 1.4338 -1.5254 H 0 0 0 0 0 0 -7.3177 0.7677 -2.2361 H 0 0 0 0 0 0 -9.5237 0.5311 -1.0703 H 0 0 0 0 0 0 -9.5369 -0.0753 1.3660 H 0 0 0 0 0 0 -7.3504 -0.4182 2.5293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC03832361 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -161.942 > 6.77202e-05 > 1 $$$$ ZINC03834106 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.4215 1.1471 -1.7870 C 0 0 0 0 0 0 -4.5909 1.4689 -1.0704 C 0 0 0 0 0 0 -4.7245 1.1116 0.2909 C 0 0 0 0 0 0 -3.6613 0.4222 0.9180 C 0 0 0 0 0 0 -2.4910 0.1000 0.2035 C 0 0 0 0 0 0 -2.3607 0.4661 -1.1550 C 0 0 0 0 0 0 -1.1078 0.1258 -1.9601 C 0 0 0 0 0 0 0.1468 0.0602 -1.1779 N 0 0 0 0 0 0 0.6396 -1.2077 -0.6899 C 0 0 0 0 0 0 -0.1253 -2.3963 -0.8429 C 0 0 0 0 0 0 0.3545 -3.6290 -0.3753 C 0 0 0 0 0 0 1.5865 -3.6962 0.2837 C 0 0 0 0 0 0 2.3528 -2.5335 0.4541 C 0 0 0 0 0 0 1.8951 -1.2781 -0.0202 C 0 0 0 0 0 0 2.6690 -0.0356 0.1910 C 0 0 0 0 0 0 3.9565 -0.0246 0.7875 C 0 0 0 0 0 0 4.6532 1.1800 0.9820 C 0 0 0 0 0 0 4.0720 2.3976 0.6045 C 0 0 0 0 0 0 2.8088 2.4082 -0.0052 C 0 0 0 0 0 0 2.1044 1.1989 -0.2174 C 0 0 0 0 0 0 0.7572 1.2428 -0.8897 C 0 0 0 0 0 0 0.2722 2.3386 -1.1833 O 0 0 0 0 0 0 4.7380 3.5587 0.8588 O 0 0 0 0 0 0 5.9096 1.1849 1.5091 O 0 0 0 0 0 0 2.0052 -4.8909 0.7889 O 0 0 0 0 0 0 -0.3557 -4.7748 -0.5722 O 0 0 0 0 0 0 -5.9512 1.4492 1.0422 N 0 3 0 0 0 0 -6.8491 2.0407 0.4508 O 0 0 0 0 0 0 -6.0171 1.1196 2.2225 O 0 5 0 0 0 0 -3.3424 1.4343 -2.8260 H 0 0 0 0 0 0 -5.3906 1.9963 -1.5707 H 0 0 0 0 0 0 -3.7426 0.1369 1.9572 H 0 0 0 0 0 0 -1.7009 -0.4309 0.7142 H 0 0 0 0 0 0 -0.9975 0.8859 -2.7370 H 0 0 0 0 0 0 -1.2814 -0.7730 -2.5471 H 0 0 0 0 0 0 -1.0974 -2.4068 -1.3087 H 0 0 0 0 0 0 3.2874 -2.6334 0.9811 H 0 0 0 0 0 0 4.4474 -0.9329 1.0964 H 0 0 0 0 0 0 2.3762 3.3534 -0.3028 H 0 0 0 0 0 0 5.1559 3.5274 1.7070 H 0 0 0 0 0 0 6.4118 1.9008 1.1468 H 0 0 0 0 0 0 1.2766 -5.3841 1.1376 H 0 0 0 0 0 0 0.2270 -5.5098 -0.6995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 21 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 36 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03834106 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 8.89548 > 0.00010316 > 1 $$$$ ZINC03815530 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.9316 -0.6640 3.1096 C 0 0 0 0 0 0 -1.3699 -0.4025 1.7302 N 0 0 0 0 0 0 -0.3238 -0.0059 0.7626 C 0 0 1 0 0 0 1.1367 -0.3644 1.1166 C 0 0 0 0 0 0 2.0876 0.1628 0.0214 C 0 0 1 0 0 0 0.3692 -0.0215 -1.6581 C 0 0 0 0 0 0 -0.6227 -0.5830 -0.6258 C 0 0 2 0 0 0 -2.0655 -0.3026 -0.9564 C 0 0 0 0 0 0 -3.0277 -0.1852 -0.0165 C 0 0 0 0 0 0 -2.6962 -0.3884 1.4073 C 0 0 0 0 0 0 -3.5659 -0.5487 2.2655 O 0 0 0 0 0 0 -4.4688 0.1579 -0.4197 C 0 0 0 0 0 0 -4.9976 1.4422 0.2699 C 0 0 2 0 0 0 -6.4245 1.7823 -0.1913 C 0 0 0 0 0 0 -7.3813 0.6038 0.0434 C 0 0 0 0 0 0 -6.8740 -0.6627 -0.6626 C 0 0 0 0 0 0 -5.4477 -1.0264 -0.2149 C 0 0 1 0 0 0 -4.9055 -2.4443 -1.1536 Cl 0 0 0 0 0 0 -3.9293 2.8233 -0.1025 Cl 0 0 0 0 0 0 3.4378 -0.2732 0.3148 N 0 0 1 0 0 0 4.4396 0.5159 -0.3876 C 0 0 0 0 0 0 5.8362 -0.0171 -0.0438 C 0 0 0 0 0 0 6.9462 0.7389 -0.7881 C 0 0 0 0 0 0 8.2604 0.2379 -0.4387 N 0 0 0 0 0 0 8.9938 0.5378 0.7028 C 0 0 0 0 0 0 10.1762 -0.1602 0.6070 C 0 0 0 0 0 0 10.1895 -0.8899 -0.5784 N 0 0 0 0 0 0 9.0239 -0.6082 -1.1449 C 0 0 0 0 0 0 1.7207 -0.4092 -1.2642 N 0 0 1 0 0 0 -0.4237 0.2097 3.5176 H 0 0 0 0 0 0 -1.7441 -0.9047 3.7964 H 0 0 0 0 0 0 -0.2471 -1.5115 3.1392 H 0 0 0 0 0 0 -0.3830 1.0827 0.6997 H 0 0 0 0 0 0 1.2415 -1.4466 1.2165 H 0 0 0 0 0 0 1.4206 0.0754 2.0726 H 0 0 0 0 0 0 2.0379 1.2540 -0.0129 H 0 0 0 0 0 0 0.1578 -0.4346 -2.6454 H 0 0 0 0 0 0 0.2899 1.0643 -1.7364 H 0 0 0 0 0 0 -0.5167 -1.6700 -0.6059 H 0 0 0 0 0 0 -2.3069 -0.1824 -2.0022 H 0 0 0 0 0 0 -4.4583 0.3674 -1.4902 H 0 0 0 0 0 0 -5.0022 1.3307 1.3549 H 0 0 0 0 0 0 -6.7854 2.6647 0.3388 H 0 0 0 0 0 0 -6.4175 2.0419 -1.2509 H 0 0 0 0 0 0 -7.4790 0.4150 1.1137 H 0 0 0 0 0 0 -8.3788 0.8566 -0.3178 H 0 0 0 0 0 0 -7.5489 -1.4956 -0.4613 H 0 0 0 0 0 0 -6.8915 -0.5085 -1.7425 H 0 0 0 0 0 0 -5.4747 -1.3340 0.8312 H 0 0 0 0 0 0 3.5998 -0.2281 1.3123 H 0 0 0 0 0 0 4.2758 0.4546 -1.4643 H 0 0 0 0 0 0 4.3555 1.5661 -0.1030 H 0 0 0 0 0 0 6.0065 0.0547 1.0313 H 0 0 0 0 0 0 5.8941 -1.0779 -0.2948 H 0 0 0 0 0 0 6.8119 0.6480 -1.8670 H 0 0 0 0 0 0 6.9107 1.8032 -0.5525 H 0 0 0 0 0 0 8.6298 1.2028 1.4718 H 0 0 0 0 0 0 11.0110 -0.1937 1.2927 H 0 0 0 0 0 0 8.7203 -1.0270 -2.0938 H 0 0 0 0 0 0 2.3909 -0.1438 -1.9701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 20 1 0 0 0 5 29 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 42 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 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 M END > ZINC03815530 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_33 > 5_S_29_20_4_36 > 7_S_3_6_8_39 > 13_S_19_12_14_42 > 17_R_18_12_16_49 > 18.8767 > 8.06141e-05 > 1 $$$$ ZINC03834095 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.3589 -0.9627 2.9005 C 0 0 0 0 0 0 1.8433 -0.5189 1.5833 N 0 0 0 0 0 0 0.8455 -0.2130 0.6014 C 0 0 0 0 0 0 1.2646 0.2121 -0.6681 C 0 0 0 0 0 0 2.6906 0.3240 -0.9307 C 0 0 0 0 0 0 3.6049 0.0309 0.0151 C 0 0 0 0 0 0 3.1874 -0.4147 1.3532 C 0 0 0 0 0 0 4.0162 -0.6809 2.2270 O 0 0 0 0 0 0 5.0373 0.1603 -0.2966 C 0 0 0 0 0 0 5.7569 -0.9528 -0.7912 C 0 0 0 0 0 0 7.1379 -0.8381 -1.0435 C 0 0 0 0 0 0 7.8059 0.3767 -0.7963 C 0 0 0 0 0 0 7.0919 1.4815 -0.2935 C 0 0 0 0 0 0 5.7107 1.3773 -0.0379 C 0 0 0 0 0 0 4.8653 2.7548 0.5782 Cl 0 0 0 0 0 0 4.9686 -2.4595 -1.1082 Cl 0 0 0 0 0 0 0.2718 0.5063 -1.6141 C 0 0 0 0 0 0 -1.0337 0.3886 -1.3219 N 0 0 0 0 0 0 -1.3197 -0.0181 -0.0998 C 0 0 0 0 0 0 -0.4780 -0.3221 0.8648 N 0 0 0 0 0 0 -2.6428 -0.1504 0.2309 N 0 0 0 0 0 0 -3.7668 0.0100 -0.6757 C 0 0 0 0 0 0 -5.1153 -0.0042 0.0590 C 0 0 0 0 0 0 -6.2952 0.2023 -0.9093 C 0 0 0 0 0 0 -8.0839 -0.9368 0.3965 C 0 0 0 0 0 0 -9.4485 -0.7436 1.0852 C 0 0 0 0 0 0 -10.3717 -0.2222 0.1402 O 0 0 0 0 0 0 -9.9932 1.0524 -0.3587 C 0 0 0 0 0 0 -8.6492 0.9144 -1.0979 C 0 0 0 0 0 0 -7.6041 0.3337 -0.2135 N 0 3 0 0 0 0 0.7409 -1.8534 2.7865 H 0 0 0 0 0 0 2.1414 -1.2081 3.6194 H 0 0 0 0 0 0 0.7439 -0.1825 3.3492 H 0 0 0 0 0 0 3.0022 0.6514 -1.9128 H 0 0 0 0 0 0 7.6859 -1.6883 -1.4236 H 0 0 0 0 0 0 8.8663 0.4594 -0.9871 H 0 0 0 0 0 0 7.6047 2.4123 -0.0977 H 0 0 0 0 0 0 0.5239 0.8386 -2.6105 H 0 0 0 0 0 0 -2.7797 -0.5176 1.1591 H 0 0 0 0 0 0 -3.6397 0.9501 -1.2161 H 0 0 0 0 0 0 -3.7222 -0.7861 -1.4209 H 0 0 0 0 0 0 -5.2147 -0.9531 0.5869 H 0 0 0 0 0 0 -5.1153 0.7826 0.8152 H 0 0 0 0 0 0 -6.1059 1.1134 -1.4808 H 0 0 0 0 0 0 -6.3359 -0.6099 -1.6382 H 0 0 0 0 0 0 -8.1727 -1.7055 -0.3739 H 0 0 0 0 0 0 -7.3692 -1.3092 1.1308 H 0 0 0 0 0 0 -9.8226 -1.6984 1.4568 H 0 0 0 0 0 0 -9.3684 -0.0772 1.9459 H 0 0 0 0 0 0 -10.7653 1.4099 -1.0412 H 0 0 0 0 0 0 -9.9279 1.7765 0.4554 H 0 0 0 0 0 0 -8.3339 1.8940 -1.4621 H 0 0 0 0 0 0 -8.7821 0.2801 -1.9770 H 0 0 0 0 0 0 -7.4656 0.9965 0.5384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 30 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M CHG 1 30 1 M END > ZINC03834095 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > -56.2278 > 6.71467e-05 > 1 $$$$ ZINC04632533 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 8.5259 -1.1106 0.1760 C 0 0 0 0 0 0 7.6015 -1.9806 0.7828 C 0 0 0 0 0 0 6.2250 -1.6844 0.7444 C 0 0 0 0 0 0 5.7495 -0.5184 0.1027 C 0 0 0 0 0 0 6.6907 0.3452 -0.5026 C 0 0 0 0 0 0 8.0687 0.0538 -0.4682 C 0 0 0 0 0 0 4.3067 -0.2115 0.0671 C 0 0 0 0 0 0 3.3539 -1.2417 -0.1683 C 0 0 0 0 0 0 1.9660 -0.9760 -0.2015 C 0 0 0 0 0 0 1.5474 0.3491 0.0042 C 0 0 0 0 0 0 2.4645 1.3553 0.2367 C 0 0 0 0 0 0 3.8480 1.1151 0.2737 C 0 0 0 0 0 0 1.7652 2.5512 0.4195 N 0 0 0 0 0 0 0.4383 2.3733 0.3193 C 0 0 0 0 0 0 -0.3775 3.2872 0.4502 O 0 0 0 0 0 0 0.2202 0.9501 0.0403 C 0 0 0 0 0 0 -0.9479 0.2984 -0.1428 C 0 0 0 0 0 0 -2.3326 0.6690 -0.1297 C 0 0 0 0 0 0 -3.4516 -0.0971 -0.3382 C 0 0 0 0 0 0 -4.5867 0.7606 -0.1847 C 0 0 0 0 0 0 -4.1283 2.0143 0.0902 C 0 0 0 0 0 0 -2.7560 1.9525 0.1267 N 0 0 0 0 0 0 -4.9438 3.2343 0.3376 C 0 0 0 0 0 0 -6.4168 2.9878 -0.0590 C 0 0 0 0 0 0 -6.9148 1.5700 0.3211 C 0 0 0 0 0 0 -6.0537 0.4390 -0.2916 C 0 0 0 0 0 0 -3.4503 -1.5740 -0.6698 C 0 0 0 0 0 0 -3.0153 -2.4590 0.5169 C 0 0 0 0 0 0 -2.1445 -3.6200 0.0458 C 0 0 0 0 0 0 -2.6655 -4.7553 0.0393 O 0 0 0 0 0 0 -0.9738 -3.3491 -0.3046 O 0 5 0 0 0 0 9.5817 -1.3378 0.2025 H 0 0 0 0 0 0 7.9444 -2.8771 1.2785 H 0 0 0 0 0 0 5.5267 -2.3587 1.2199 H 0 0 0 0 0 0 6.3530 1.2361 -1.0112 H 0 0 0 0 0 0 8.7731 0.7226 -0.9405 H 0 0 0 0 0 0 3.6822 -2.2579 -0.3322 H 0 0 0 0 0 0 1.2488 -1.7708 -0.3740 H 0 0 0 0 0 0 4.5430 1.9176 0.4683 H 0 0 0 0 0 0 2.2045 3.4342 0.6135 H 0 0 0 0 0 0 -0.8293 -0.7597 -0.3325 H 0 0 0 0 0 0 -2.1107 2.7174 0.3152 H 0 0 0 0 0 0 -4.8881 3.4832 1.3977 H 0 0 0 0 0 0 -4.5374 4.0855 -0.2093 H 0 0 0 0 0 0 -7.0571 3.7562 0.3739 H 0 0 0 0 0 0 -6.5026 3.0902 -1.1414 H 0 0 0 0 0 0 -6.8774 1.4787 1.4074 H 0 0 0 0 0 0 -7.9589 1.4366 0.0385 H 0 0 0 0 0 0 -6.2565 -0.5131 0.1999 H 0 0 0 0 0 0 -6.2908 0.3121 -1.3480 H 0 0 0 0 0 0 -2.7835 -1.7140 -1.5227 H 0 0 0 0 0 0 -4.4372 -1.8816 -1.0122 H 0 0 0 0 0 0 -2.4080 -1.8907 1.2203 H 0 0 0 0 0 0 -3.8776 -2.8226 1.0740 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 26 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 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04632533 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 4.76527 > 7.55124e-05 > 1 $$$$ ZINC04632535 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -9.0753 2.4261 1.0293 C 0 0 0 0 0 0 -7.6751 2.1979 1.0694 O 0 0 0 0 0 0 -7.1807 1.0703 0.4507 C 0 0 0 0 0 0 -7.9852 0.0921 -0.1825 C 0 0 0 0 0 0 -7.3890 -1.0300 -0.7869 C 0 0 0 0 0 0 -5.9907 -1.1860 -0.7640 C 0 0 0 0 0 0 -5.1672 -0.2246 -0.1389 C 0 0 0 0 0 0 -5.7820 0.8964 0.4623 C 0 0 0 0 0 0 -3.7014 -0.3872 -0.1149 C 0 0 0 0 0 0 -2.8457 0.7223 -0.3614 C 0 0 0 0 0 0 -1.4380 0.5915 -0.3466 C 0 0 0 0 0 0 -0.9005 -0.6786 -0.0784 C 0 0 0 0 0 0 -1.7238 -1.7597 0.1690 C 0 0 0 0 0 0 -3.1243 -1.6542 0.1573 C 0 0 0 0 0 0 -0.9197 -2.8748 0.4180 N 0 0 0 0 0 0 0.3864 -2.5739 0.3459 C 0 0 0 0 0 0 1.2808 -3.3992 0.5375 O 0 0 0 0 0 0 0.4766 -1.1481 0.0133 C 0 0 0 0 0 0 1.5830 -0.3969 -0.1728 C 0 0 0 0 0 0 2.9956 -0.6354 -0.1153 C 0 0 0 0 0 0 4.0442 0.2191 -0.3455 C 0 0 0 0 0 0 5.2495 -0.5204 -0.1266 C 0 0 0 0 0 0 4.9022 -1.7957 0.2056 C 0 0 0 0 0 0 3.5296 -1.8596 0.2144 N 0 0 0 0 0 0 5.8204 -2.9208 0.5304 C 0 0 0 0 0 0 7.2730 -2.5591 0.1469 C 0 0 0 0 0 0 7.6304 -1.0838 0.4607 C 0 0 0 0 0 0 6.6828 -0.0700 -0.2251 C 0 0 0 0 0 0 3.9155 1.6698 -0.7572 C 0 0 0 0 0 0 3.3773 2.5727 0.3721 C 0 0 0 0 0 0 2.4197 3.6253 -0.1780 C 0 0 0 0 0 0 2.8394 4.8004 -0.2370 O 0 0 0 0 0 0 1.2864 3.2327 -0.5362 O 0 5 0 0 0 0 -9.4357 2.5128 0.0034 H 0 0 0 0 0 0 -9.6225 1.6332 1.5407 H 0 0 0 0 0 0 -9.3008 3.3632 1.5381 H 0 0 0 0 0 0 -9.0598 0.1799 -0.2190 H 0 0 0 0 0 0 -8.0049 -1.7716 -1.2734 H 0 0 0 0 0 0 -5.5459 -2.0462 -1.2426 H 0 0 0 0 0 0 -5.1700 1.6412 0.9508 H 0 0 0 0 0 0 -3.2660 1.6951 -0.5729 H 0 0 0 0 0 0 -0.7954 1.4451 -0.5314 H 0 0 0 0 0 0 -3.7449 -2.5131 0.3621 H 0 0 0 0 0 0 -1.2784 -3.7879 0.6371 H 0 0 0 0 0 0 1.3711 0.6369 -0.4098 H 0 0 0 0 0 0 2.9532 -2.6715 0.4285 H 0 0 0 0 0 0 5.7645 -3.1200 1.6009 H 0 0 0 0 0 0 5.5059 -3.8324 0.0218 H 0 0 0 0 0 0 7.9714 -3.2420 0.6303 H 0 0 0 0 0 0 7.3916 -2.7077 -0.9271 H 0 0 0 0 0 0 7.5609 -0.9416 1.5399 H 0 0 0 0 0 0 8.6638 -0.8686 0.1895 H 0 0 0 0 0 0 6.7865 0.9205 0.2194 H 0 0 0 0 0 0 6.9304 0.0248 -1.2824 H 0 0 0 0 0 0 4.8772 2.0484 -1.1003 H 0 0 0 0 0 0 3.2565 1.7023 -1.6269 H 0 0 0 0 0 0 2.8056 1.9901 1.0934 H 0 0 0 0 0 0 4.1911 3.0399 0.9249 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04632535 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 6.06981 > 5.00702e-05 > 1 $$$$ ZINC04617837 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -10.1277 -0.3064 0.2602 C 0 0 0 0 0 0 -9.1842 -1.1671 -0.3594 O 0 0 0 0 0 0 -7.8493 -0.8381 -0.2692 C 0 0 0 0 0 0 -6.9297 -1.7251 -0.8601 C 0 0 0 0 0 0 -5.5462 -1.4667 -0.8141 C 0 0 0 0 0 0 -5.0451 -0.3109 -0.1773 C 0 0 0 0 0 0 -5.9691 0.5778 0.4146 C 0 0 0 0 0 0 -7.3539 0.3225 0.3729 C 0 0 0 0 0 0 -3.5959 -0.0389 -0.1323 C 0 0 0 0 0 0 -2.6709 -1.0880 0.1284 C 0 0 0 0 0 0 -1.2775 -0.8545 0.1741 C 0 0 0 0 0 0 -0.8252 0.4572 -0.0460 C 0 0 0 0 0 0 -1.7154 1.4811 -0.3045 C 0 0 0 0 0 0 -3.1037 1.2731 -0.3538 C 0 0 0 0 0 0 -0.9859 2.6572 -0.4972 N 0 0 0 0 0 0 0.3351 2.4499 -0.3781 C 0 0 0 0 0 0 1.1736 3.3422 -0.5138 O 0 0 0 0 0 0 0.5161 1.0266 -0.0739 C 0 0 0 0 0 0 1.6663 0.3515 0.1361 C 0 0 0 0 0 0 3.0592 0.6900 0.1364 C 0 0 0 0 0 0 4.1571 -0.0971 0.3766 C 0 0 0 0 0 0 5.3138 0.7313 0.2235 C 0 0 0 0 0 0 4.8886 1.9895 -0.0821 C 0 0 0 0 0 0 3.5159 1.9583 -0.1379 N 0 0 0 0 0 0 5.7354 3.1856 -0.3405 C 0 0 0 0 0 0 7.1965 2.9134 0.0829 C 0 0 0 0 0 0 7.6671 1.4775 -0.2625 C 0 0 0 0 0 0 6.7713 0.3785 0.3587 C 0 0 0 0 0 0 4.1171 -1.5666 0.7374 C 0 0 0 0 0 0 3.6776 -2.4654 -0.4372 C 0 0 0 0 0 0 2.7715 -3.5943 0.0449 C 0 0 0 0 0 0 3.2657 -4.7408 0.0881 O 0 0 0 0 0 0 1.6015 -3.2881 0.3673 O 0 5 0 0 0 0 -9.9545 -0.2330 1.3347 H 0 0 0 0 0 0 -10.1054 0.6915 -0.1797 H 0 0 0 0 0 0 -11.1304 -0.7082 0.1149 H 0 0 0 0 0 0 -7.2894 -2.6155 -1.3541 H 0 0 0 0 0 0 -4.8641 -2.1631 -1.2806 H 0 0 0 0 0 0 -5.6126 1.4631 0.9198 H 0 0 0 0 0 0 -8.0138 1.0332 0.8449 H 0 0 0 0 0 0 -3.0254 -2.0937 0.3030 H 0 0 0 0 0 0 -0.5814 -1.6632 0.3671 H 0 0 0 0 0 0 -3.7770 2.0890 -0.5678 H 0 0 0 0 0 0 -1.4016 3.5471 -0.7108 H 0 0 0 0 0 0 1.5206 -0.7004 0.3412 H 0 0 0 0 0 0 2.8912 2.7341 -0.3499 H 0 0 0 0 0 0 5.7010 3.4150 -1.4059 H 0 0 0 0 0 0 5.3409 4.0563 0.1838 H 0 0 0 0 0 0 7.8606 3.6585 -0.3549 H 0 0 0 0 0 0 7.2687 3.0349 1.1643 H 0 0 0 0 0 0 7.6435 1.3659 -1.3472 H 0 0 0 0 0 0 8.7036 1.3259 0.0384 H 0 0 0 0 0 0 6.9592 -0.5874 -0.1114 H 0 0 0 0 0 0 6.9900 0.2669 1.4208 H 0 0 0 0 0 0 3.4358 -1.6740 1.5836 H 0 0 0 0 0 0 5.0919 -1.8898 1.0997 H 0 0 0 0 0 0 3.0953 -1.8974 -1.1617 H 0 0 0 0 0 0 4.5388 -2.8620 -0.9733 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04617837 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 3.85824 > 6.04036e-05 > 1 $$$$ ZINC04617831 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -5.9950 -2.5313 -2.1973 C 0 0 0 0 0 0 -5.3708 -1.5242 -1.4162 O 0 0 0 0 0 0 -6.1284 -0.8317 -0.4940 C 0 0 0 0 0 0 -7.5352 -0.9763 -0.3845 C 0 0 0 0 0 0 -8.2628 -0.2309 0.5612 C 0 0 0 0 0 0 -7.5947 0.6692 1.4079 C 0 0 0 0 0 0 -6.2001 0.8185 1.3052 C 0 0 0 0 0 0 -5.4536 0.0756 0.3638 C 0 0 0 0 0 0 -3.9908 0.2621 0.3015 C 0 0 0 0 0 0 -3.1109 -0.8500 0.4054 C 0 0 0 0 0 0 -1.7068 -0.6924 0.3576 C 0 0 0 0 0 0 -1.1964 0.6079 0.2055 C 0 0 0 0 0 0 -2.0463 1.6930 0.1036 C 0 0 0 0 0 0 -3.4439 1.5612 0.1500 C 0 0 0 0 0 0 -1.2709 2.8438 -0.0467 N 0 0 0 0 0 0 0.0413 2.5648 -0.0491 C 0 0 0 0 0 0 0.9107 3.4277 -0.1735 O 0 0 0 0 0 0 0.1709 1.1113 0.1179 C 0 0 0 0 0 0 1.3005 0.3698 0.1792 C 0 0 0 0 0 0 2.7048 0.6554 0.1044 C 0 0 0 0 0 0 3.7933 -0.1767 0.2020 C 0 0 0 0 0 0 4.9615 0.6315 0.0309 C 0 0 0 0 0 0 4.5584 1.9208 -0.1405 C 0 0 0 0 0 0 3.1860 1.9291 -0.0978 N 0 0 0 0 0 0 5.4242 3.1104 -0.3643 C 0 0 0 0 0 0 6.9020 2.7637 -0.0746 C 0 0 0 0 0 0 7.2977 1.3485 -0.5682 C 0 0 0 0 0 0 6.4121 0.2277 0.0278 C 0 0 0 0 0 0 3.7619 -1.6708 0.4407 C 0 0 0 0 0 0 3.4140 -2.4692 -0.8297 C 0 0 0 0 0 0 3.2434 -3.9647 -0.5567 C 0 0 0 0 0 0 3.5742 -4.4093 0.5650 O 0 0 0 0 0 0 2.7727 -4.6469 -1.4915 O 0 5 0 0 0 0 -6.4526 -3.2976 -1.5702 H 0 0 0 0 0 0 -6.7474 -2.1087 -2.8641 H 0 0 0 0 0 0 -5.2431 -3.0196 -2.8173 H 0 0 0 0 0 0 -8.0830 -1.6530 -1.0212 H 0 0 0 0 0 0 -9.3337 -0.3509 0.6355 H 0 0 0 0 0 0 -8.1482 1.2418 2.1379 H 0 0 0 0 0 0 -5.6914 1.5045 1.9666 H 0 0 0 0 0 0 -3.5204 -1.8437 0.5179 H 0 0 0 0 0 0 -1.0497 -1.5479 0.4304 H 0 0 0 0 0 0 -4.0877 2.4234 0.0630 H 0 0 0 0 0 0 -1.6526 3.7681 -0.1523 H 0 0 0 0 0 0 1.1273 -0.6892 0.3014 H 0 0 0 0 0 0 2.5774 2.7397 -0.1996 H 0 0 0 0 0 0 5.3211 3.4278 -1.4022 H 0 0 0 0 0 0 5.0983 3.9454 0.2564 H 0 0 0 0 0 0 7.5578 3.5233 -0.4997 H 0 0 0 0 0 0 7.0566 2.7931 1.0046 H 0 0 0 0 0 0 7.1925 1.3269 -1.6536 H 0 0 0 0 0 0 8.3473 1.1431 -0.3584 H 0 0 0 0 0 0 6.5320 -0.7015 -0.5309 H 0 0 0 0 0 0 6.7032 0.0211 1.0579 H 0 0 0 0 0 0 3.0372 -1.8862 1.2265 H 0 0 0 0 0 0 4.7274 -1.9980 0.8267 H 0 0 0 0 0 0 2.4831 -2.1054 -1.2621 H 0 0 0 0 0 0 4.1887 -2.3402 -1.5839 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04617831 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 12.3358 > 7.32157e-05 > 1 $$$$ ZINC03832229 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.7683 3.1375 0.5441 C 0 0 0 0 0 0 -6.9202 2.2602 0.0268 C 0 0 0 0 0 0 -7.3427 0.7231 1.9292 C 0 0 0 0 0 0 -6.7821 -0.5274 2.6259 C 0 0 0 0 0 0 -7.5456 -0.1706 -0.4686 C 0 0 0 0 0 0 -6.7473 -0.1965 -1.6113 O 0 0 0 0 0 0 -5.4514 -0.6333 -1.4588 C 0 0 0 0 0 0 -4.4363 0.1032 -2.0975 C 0 0 0 0 0 0 -3.0853 -0.2494 -1.9272 C 0 0 0 0 0 0 -2.7316 -1.3550 -1.1251 C 0 0 0 0 0 0 -3.7496 -2.1222 -0.5230 C 0 0 0 0 0 0 -5.1020 -1.7649 -0.6848 C 0 0 0 0 0 0 -1.4470 -1.7096 -0.9456 N 0 0 0 0 0 0 -0.2924 -1.0189 -0.6752 C 0 0 0 0 0 0 -0.3501 0.2993 -0.5887 N 0 0 0 0 0 0 0.8063 0.9260 -0.3202 C 0 0 0 0 0 0 2.0004 0.2170 -0.1286 C 0 0 0 0 0 0 3.2729 0.8466 0.1858 C 0 0 0 0 0 0 4.3934 0.1317 0.4253 C 0 0 0 0 0 0 4.3505 -1.3450 0.3212 C 0 0 0 0 0 0 5.3362 -2.0481 0.5609 O 0 0 0 0 0 0 3.1598 -1.9178 -0.0364 N 0 0 0 0 0 0 1.9489 -1.1787 -0.2318 C 0 0 0 0 0 0 0.7681 -1.7812 -0.5027 N 0 0 0 0 0 0 3.0865 -3.3816 -0.1871 C 0 0 0 0 0 0 5.6559 0.8670 0.6905 C 0 0 0 0 0 0 5.9714 2.1158 0.0696 C 0 0 0 0 0 0 7.1717 2.6191 0.5006 C 0 0 0 0 0 0 7.9299 1.5764 1.6767 S 0 0 0 0 0 0 6.6055 0.4486 1.5879 C 0 0 0 0 0 0 -6.8452 0.8651 0.5362 N 0 3 0 0 0 0 -5.7886 3.2660 1.6264 H 0 0 0 0 0 0 -4.7955 2.7248 0.2712 H 0 0 0 0 0 0 -5.8248 4.1356 0.1063 H 0 0 0 0 0 0 -6.8614 2.2525 -1.0630 H 0 0 0 0 0 0 -7.8873 2.7026 0.2724 H 0 0 0 0 0 0 -7.0504 1.5911 2.5212 H 0 0 0 0 0 0 -8.4341 0.7071 1.9340 H 0 0 0 0 0 0 -5.6911 -0.5256 2.6424 H 0 0 0 0 0 0 -7.1175 -0.5674 3.6637 H 0 0 0 0 0 0 -7.1094 -1.4539 2.1542 H 0 0 0 0 0 0 -8.5415 0.1855 -0.7391 H 0 0 0 0 0 0 -7.6567 -1.1663 -0.0400 H 0 0 0 0 0 0 -4.6855 0.9518 -2.7185 H 0 0 0 0 0 0 -2.3180 0.3335 -2.4182 H 0 0 0 0 0 0 -3.4984 -2.9904 0.0706 H 0 0 0 0 0 0 -5.8508 -2.3903 -0.2231 H 0 0 0 0 0 0 -1.2795 -2.7008 -0.8761 H 0 0 0 0 0 0 0.7742 2.0032 -0.2486 H 0 0 0 0 0 0 3.2879 1.9259 0.2362 H 0 0 0 0 0 0 2.4236 -3.6639 -1.0052 H 0 0 0 0 0 0 4.0469 -3.8482 -0.4111 H 0 0 0 0 0 0 2.7013 -3.8278 0.7294 H 0 0 0 0 0 0 5.3351 2.5912 -0.6625 H 0 0 0 0 0 0 7.6653 3.5324 0.1996 H 0 0 0 0 0 0 6.6236 -0.4551 2.1827 H 0 0 0 0 0 0 -5.8591 0.6394 0.5550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 31 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 23 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 31 1 M END > ZINC03832229 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > -57.9703 > 0.00012368 > 1 $$$$