ZINC03833831 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -4.0741 2.1813 -0.8542 C 0 0 0 0 0 0 -4.1985 0.7006 -0.4343 C 0 0 2 0 0 0 -5.1897 0.6311 0.7492 C 0 0 0 0 0 0 -5.3853 -0.7940 1.2738 C 0 0 0 0 0 0 -4.0420 -1.4030 1.6778 C 0 0 0 0 0 0 -3.0804 -1.3847 0.5043 C 0 0 0 0 0 0 -2.5286 -2.5334 0.0696 C 0 0 0 0 0 0 -2.8370 0.0162 -0.0871 C 0 0 1 0 0 0 -1.8296 0.0365 -1.2770 C 0 0 0 0 0 0 -0.3782 0.2103 -0.8425 C 0 0 0 0 0 0 0.5225 -0.8704 -0.9604 C 0 0 0 0 0 0 1.8792 -0.7355 -0.5711 C 0 0 0 0 0 0 2.3226 0.5068 -0.0699 C 0 0 0 0 0 0 1.4333 1.5906 0.0406 C 0 0 0 0 0 0 0.0883 1.4473 -0.3429 C 0 0 0 0 0 0 -0.7508 2.5161 -0.2254 O 0 0 0 0 0 0 4.2492 0.7455 0.4943 Br 0 0 0 0 0 0 2.8080 -1.7513 -0.6546 O 0 0 0 0 0 0 2.3808 -3.0240 -1.1155 C 0 0 0 0 0 0 -3.5510 2.3219 -1.7983 H 0 0 0 0 0 0 -5.0613 2.6226 -0.9974 H 0 0 0 0 0 0 -3.5708 2.7739 -0.0896 H 0 0 0 0 0 0 -4.6430 0.1530 -1.2674 H 0 0 0 0 0 0 -4.8347 1.2639 1.5644 H 0 0 0 0 0 0 -6.1581 1.0358 0.4513 H 0 0 0 0 0 0 -5.8561 -1.4110 0.5070 H 0 0 0 0 0 0 -6.0638 -0.7877 2.1277 H 0 0 0 0 0 0 -4.1898 -2.4197 2.0446 H 0 0 0 0 0 0 -3.6028 -0.8369 2.5005 H 0 0 0 0 0 0 -1.8419 -2.5896 -0.7567 H 0 0 0 0 0 0 -2.7648 -3.4701 0.5531 H 0 0 0 0 0 0 -2.4084 0.6007 0.7284 H 0 0 0 0 0 0 -1.9514 -0.8229 -1.9343 H 0 0 0 0 0 0 -2.0210 0.8713 -1.9449 H 0 0 0 0 0 0 0.1566 -1.8018 -1.3593 H 0 0 0 0 0 0 1.7898 2.5350 0.4235 H 0 0 0 0 0 0 -1.6500 2.3000 -0.4218 H 0 0 0 0 0 0 3.2247 -3.7135 -1.0973 H 0 0 0 0 0 0 1.6019 -3.4401 -0.4749 H 0 0 0 0 0 0 2.0184 -2.9748 -2.1431 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 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC03833831 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_3_1_23 > 8_S_6_2_9_32 > 14.0225 > 7.0456e-05 > 1 $$$$ ZINC03833829 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -3.8897 2.1682 -0.6892 C 0 0 0 0 0 0 -4.0348 0.6745 -0.3127 C 0 0 0 0 0 0 -4.9351 0.6409 0.9523 C 0 0 0 0 0 0 -5.0723 -0.7501 1.5863 C 0 0 0 0 0 0 -3.6974 -1.3400 1.9059 C 0 0 0 0 0 0 -2.8321 -1.3654 0.6606 C 0 0 0 0 0 0 -2.3142 -2.5272 0.2191 C 0 0 0 0 0 0 -2.6459 0.0153 0.0052 C 0 0 1 0 0 0 -1.6544 0.0265 -1.1988 C 0 0 0 0 0 0 -0.1976 0.2058 -0.7854 C 0 0 0 0 0 0 0.6942 -0.8850 -0.8733 C 0 0 0 0 0 0 2.0552 -0.7469 -0.5009 C 0 0 0 0 0 0 2.5120 0.5087 -0.0472 C 0 0 0 0 0 0 1.6313 1.6022 0.0341 C 0 0 0 0 0 0 0.2818 1.4556 -0.3322 C 0 0 0 0 0 0 -0.5489 2.5336 -0.2426 O 0 0 0 0 0 0 4.4453 0.7526 0.4912 Br 0 0 0 0 0 0 2.9757 -1.7721 -0.5571 O 0 0 0 0 0 0 2.5341 -3.0575 -0.9662 C 0 0 0 0 0 0 -4.7397 -0.0560 -1.4775 C 0 0 0 0 0 0 -3.3877 2.3288 -1.6419 H 0 0 0 0 0 0 -4.8690 2.6392 -0.7867 H 0 0 0 0 0 0 -3.3496 2.7261 0.0766 H 0 0 0 0 0 0 -4.5259 1.3156 1.7064 H 0 0 0 0 0 0 -5.9289 1.0277 0.7213 H 0 0 0 0 0 0 -5.6666 -0.6837 2.4982 H 0 0 0 0 0 0 -5.6163 -1.4179 0.9177 H 0 0 0 0 0 0 -3.1976 -0.7392 2.6671 H 0 0 0 0 0 0 -3.8090 -2.3413 2.3242 H 0 0 0 0 0 0 -1.7023 -2.6087 -0.6622 H 0 0 0 0 0 0 -2.5068 -3.4480 0.7502 H 0 0 0 0 0 0 -2.2038 0.6316 0.7897 H 0 0 0 0 0 0 -1.8619 0.8545 -1.8712 H 0 0 0 0 0 0 -1.7813 -0.8422 -1.8427 H 0 0 0 0 0 0 0.3171 -1.8272 -1.2348 H 0 0 0 0 0 0 1.9978 2.5564 0.3815 H 0 0 0 0 0 0 -1.4498 2.3196 -0.4329 H 0 0 0 0 0 0 1.7584 -3.4432 -0.3033 H 0 0 0 0 0 0 2.1620 -3.0434 -1.9914 H 0 0 0 0 0 0 3.3728 -3.7527 -0.9306 H 0 0 0 0 0 0 -4.8541 -1.1223 -1.2827 H 0 0 0 0 0 0 -5.7367 0.3490 -1.6544 H 0 0 0 0 0 0 -4.1854 0.0408 -2.4110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 M END > ZINC03833829 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_6_2_9_32 > 15.7322 > 8.8182e-05 > 1 $$$$ ZINC03833836 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.7669 0.9196 1.4454 C 0 0 0 0 0 0 -4.0838 0.7559 0.0647 C 0 0 0 0 0 0 -4.9449 -0.1818 -0.8258 C 0 0 0 0 0 0 -4.8232 -1.6505 -0.4407 C 0 0 0 0 0 0 -3.8447 -2.1342 0.3446 C 0 0 0 0 0 0 -2.7926 -1.2678 0.8431 C 0 0 0 0 0 0 -1.9453 -1.7124 1.7861 C 0 0 0 0 0 0 -2.6594 0.1350 0.2547 C 0 0 1 0 0 0 -1.8076 0.0533 -1.0409 C 0 0 0 0 0 0 -0.3272 0.2927 -0.7818 C 0 0 0 0 0 0 0.5445 -0.8125 -0.6876 C 0 0 0 0 0 0 1.9292 -0.6282 -0.4465 C 0 0 0 0 0 0 2.4256 0.6856 -0.3058 C 0 0 0 0 0 0 1.5596 1.7909 -0.3963 C 0 0 0 0 0 0 0.1862 1.5991 -0.6288 C 0 0 0 0 0 0 -0.6365 2.6847 -0.6936 O 0 0 0 0 0 0 4.3935 0.9963 0.0368 Br 0 0 0 0 0 0 2.8347 -1.6624 -0.3383 O 0 0 0 0 0 0 2.3572 -2.9940 -0.4556 C 0 0 0 0 0 0 -4.0377 2.1717 -0.5546 C 0 0 0 0 0 0 -4.1804 1.5595 2.1058 H 0 0 0 0 0 0 -5.7553 1.3708 1.3521 H 0 0 0 0 0 0 -4.9068 -0.0304 1.9612 H 0 0 0 0 0 0 -5.9951 0.1090 -0.7761 H 0 0 0 0 0 0 -4.6530 -0.0945 -1.8730 H 0 0 0 0 0 0 -5.5769 -2.3188 -0.8317 H 0 0 0 0 0 0 -3.8316 -3.1890 0.5796 H 0 0 0 0 0 0 -1.1486 -1.0852 2.1601 H 0 0 0 0 0 0 -2.0305 -2.7058 2.2016 H 0 0 0 0 0 0 -2.1356 0.7667 0.9750 H 0 0 0 0 0 0 -2.1183 0.7753 -1.7907 H 0 0 0 0 0 0 -1.9472 -0.9108 -1.5322 H 0 0 0 0 0 0 0.1251 -1.8002 -0.7986 H 0 0 0 0 0 0 1.9553 2.7886 -0.2805 H 0 0 0 0 0 0 -1.5497 2.4489 -0.7566 H 0 0 0 0 0 0 3.1912 -3.6858 -0.3370 H 0 0 0 0 0 0 1.9169 -3.1748 -1.4371 H 0 0 0 0 0 0 1.6249 -3.2253 0.3191 H 0 0 0 0 0 0 -3.7059 2.1800 -1.5915 H 0 0 0 0 0 0 -5.0300 2.6249 -0.5589 H 0 0 0 0 0 0 -3.3895 2.8369 0.0169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 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 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC03833836 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_6_2_9_30 > 14.8109 > 0.000132504 > 1 $$$$ ZINC03833841 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.3761 2.4772 -0.9041 C 0 0 0 0 0 0 -3.4767 1.4032 -0.3267 C 0 0 0 0 0 0 -2.4462 1.6929 0.4903 C 0 0 0 0 0 0 -1.5555 0.6615 0.9871 C 0 0 0 0 0 0 -0.6949 0.9437 1.9802 C 0 0 0 0 0 0 -1.6136 -0.7263 0.3527 C 0 0 1 0 0 0 -3.1060 -1.1196 0.1096 C 0 0 0 0 0 0 -3.8120 -0.0270 -0.7424 C 0 0 0 0 0 0 -3.2345 -2.4846 -0.6013 C 0 0 0 0 0 0 -3.8349 -1.2603 1.4681 C 0 0 0 0 0 0 -0.7310 -0.7794 -0.9224 C 0 0 0 0 0 0 0.7406 -0.5071 -0.6550 C 0 0 0 0 0 0 1.3043 0.7419 -0.9855 C 0 0 0 0 0 0 2.6662 0.9939 -0.7287 C 0 0 0 0 0 0 3.4850 0.0022 -0.1399 C 0 0 0 0 0 0 2.9105 -1.2488 0.1858 C 0 0 0 0 0 0 1.5486 -1.5026 -0.0698 C 0 0 0 0 0 0 4.9128 0.2683 0.1312 N 0 3 0 0 0 0 5.5814 -0.6232 0.6453 O 0 0 0 0 0 0 5.3649 1.3690 -0.1691 O 0 5 0 0 0 0 -4.0737 3.4725 -0.5773 H 0 0 0 0 0 0 -4.3419 2.4530 -1.9935 H 0 0 0 0 0 0 -5.4074 2.3166 -0.5891 H 0 0 0 0 0 0 -2.2568 2.7234 0.7545 H 0 0 0 0 0 0 -0.0145 0.1940 2.3572 H 0 0 0 0 0 0 -0.6483 1.9254 2.4281 H 0 0 0 0 0 0 -1.1975 -1.4407 1.0651 H 0 0 0 0 0 0 -4.8931 -0.1664 -0.7001 H 0 0 0 0 0 0 -3.5378 -0.1273 -1.7931 H 0 0 0 0 0 0 -2.6771 -3.2611 -0.0762 H 0 0 0 0 0 0 -4.2751 -2.8077 -0.6506 H 0 0 0 0 0 0 -2.8750 -2.4537 -1.6295 H 0 0 0 0 0 0 -3.8497 -0.3271 2.0314 H 0 0 0 0 0 0 -4.8743 -1.5624 1.3351 H 0 0 0 0 0 0 -3.3579 -2.0107 2.0993 H 0 0 0 0 0 0 -0.7815 -1.7630 -1.3866 H 0 0 0 0 0 0 -1.0987 -0.0747 -1.6689 H 0 0 0 0 0 0 0.6915 1.5142 -1.4285 H 0 0 0 0 0 0 3.0834 1.9573 -0.9841 H 0 0 0 0 0 0 3.5176 -2.0208 0.6364 H 0 0 0 0 0 0 1.1251 -2.4628 0.1882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 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 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03833841 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_4_7_11_27 > 25.2545 > 0.000124347 > 1 $$$$ ZINC03833835 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.2617 -0.3131 2.2383 C 0 0 0 0 0 0 2.3224 -0.3561 1.1497 C 0 0 0 0 0 0 3.1094 -1.4364 0.9828 C 0 0 0 0 0 0 4.2059 -1.4566 0.0316 C 0 0 0 0 0 0 4.9398 -2.5717 -0.1133 C 0 0 0 0 0 0 4.5345 -0.2054 -0.7691 C 0 0 0 0 0 0 4.0260 1.0907 -0.0857 C 0 0 0 0 0 0 2.5220 0.9172 0.3155 C 0 0 1 0 0 0 1.5608 1.0133 -0.9098 C 0 0 0 0 0 0 0.1651 0.4231 -0.7489 C 0 0 0 0 0 0 -0.8899 1.2624 -0.3310 C 0 0 0 0 0 0 -2.2093 0.7613 -0.1977 C 0 0 0 0 0 0 -2.4552 -0.5951 -0.5005 C 0 0 0 0 0 0 -1.4082 -1.4353 -0.9205 C 0 0 0 0 0 0 -0.1000 -0.9346 -1.0401 C 0 0 0 0 0 0 0.9000 -1.7802 -1.4220 O 0 0 0 0 0 0 -4.3217 -1.3519 -0.3269 Br 0 0 0 0 0 0 -3.2834 1.5228 0.2117 O 0 0 0 0 0 0 -3.0614 2.8867 0.5364 C 0 0 0 0 0 0 4.2317 2.2878 -1.0404 C 0 0 0 0 0 0 4.8744 1.3845 1.1754 C 0 0 0 0 0 0 0.2692 -0.1194 1.8378 H 0 0 0 0 0 0 1.2139 -1.2566 2.7827 H 0 0 0 0 0 0 1.4952 0.4726 2.9569 H 0 0 0 0 0 0 2.9479 -2.3003 1.6125 H 0 0 0 0 0 0 4.7290 -3.4670 0.4540 H 0 0 0 0 0 0 5.7681 -2.6101 -0.8062 H 0 0 0 0 0 0 5.6136 -0.1459 -0.9207 H 0 0 0 0 0 0 4.1014 -0.3210 -1.7628 H 0 0 0 0 0 0 2.2587 1.7434 0.9779 H 0 0 0 0 0 0 1.4576 2.0586 -1.2029 H 0 0 0 0 0 0 2.0059 0.5298 -1.7780 H 0 0 0 0 0 0 -0.6630 2.2944 -0.1151 H 0 0 0 0 0 0 -1.6135 -2.4716 -1.1428 H 0 0 0 0 0 0 1.7592 -1.4611 -1.1830 H 0 0 0 0 0 0 -2.6957 3.4473 -0.3248 H 0 0 0 0 0 0 -4.0032 3.3390 0.8473 H 0 0 0 0 0 0 -2.3576 2.9907 1.3633 H 0 0 0 0 0 0 3.8260 3.2079 -0.6179 H 0 0 0 0 0 0 5.2911 2.4600 -1.2346 H 0 0 0 0 0 0 3.7613 2.1342 -2.0116 H 0 0 0 0 0 0 4.8159 0.5871 1.9161 H 0 0 0 0 0 0 5.9292 1.5064 0.9266 H 0 0 0 0 0 0 4.5503 2.3021 1.6676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 21 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 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 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC03833835 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_7_2_9_30 > 17.5753 > 9.39865e-05 > 1 $$$$ ZINC03833827 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.1221 -2.4391 -0.6978 C 0 0 0 0 0 0 4.2424 -1.3182 -0.1829 C 0 0 0 0 0 0 3.1994 -1.5452 0.6378 C 0 0 0 0 0 0 2.3260 -0.4723 1.0719 C 0 0 0 0 0 0 1.4556 -0.6837 2.0743 C 0 0 0 0 0 0 2.4128 0.8751 0.3589 C 0 0 1 0 0 0 3.9123 1.2329 0.1122 C 0 0 0 0 0 0 4.6156 0.0822 -0.6636 C 0 0 0 0 0 0 4.0609 2.5496 -0.6803 C 0 0 0 0 0 0 4.6271 1.4467 1.4682 C 0 0 0 0 0 0 1.5480 0.8969 -0.9314 C 0 0 0 0 0 0 0.1149 0.4115 -0.7430 C 0 0 0 0 0 0 -0.8590 1.3201 -0.2771 C 0 0 0 0 0 0 -2.2072 0.9175 -0.1047 C 0 0 0 0 0 0 -2.5640 -0.4128 -0.4124 C 0 0 0 0 0 0 -1.5971 -1.3235 -0.8753 C 0 0 0 0 0 0 -0.2598 -0.9199 -1.0350 C 0 0 0 0 0 0 0.6614 -1.8341 -1.4548 O 0 0 0 0 0 0 -4.4752 -1.0305 -0.1830 Br 0 0 0 0 0 0 -3.2068 1.7520 0.3492 O 0 0 0 0 0 0 -2.8758 3.0959 0.6637 C 0 0 0 0 0 0 4.7930 -3.4107 -0.3275 H 0 0 0 0 0 0 5.1013 -2.4675 -1.7875 H 0 0 0 0 0 0 6.1535 -2.2880 -0.3783 H 0 0 0 0 0 0 2.9853 -2.5574 0.9522 H 0 0 0 0 0 0 0.7862 0.0957 2.4083 H 0 0 0 0 0 0 1.3891 -1.6393 2.5740 H 0 0 0 0 0 0 1.9939 1.6253 1.0321 H 0 0 0 0 0 0 5.6981 0.2022 -0.5992 H 0 0 0 0 0 0 4.3752 0.1329 -1.7261 H 0 0 0 0 0 0 3.5279 3.3684 -0.1957 H 0 0 0 0 0 0 5.1076 2.8458 -0.7612 H 0 0 0 0 0 0 3.6840 2.4654 -1.6995 H 0 0 0 0 0 0 4.6268 0.5476 2.0848 H 0 0 0 0 0 0 5.6707 1.7314 1.3295 H 0 0 0 0 0 0 4.1508 2.2371 2.0492 H 0 0 0 0 0 0 1.4937 1.9131 -1.3215 H 0 0 0 0 0 0 2.0212 0.3157 -1.7217 H 0 0 0 0 0 0 -0.5472 2.3289 -0.0570 H 0 0 0 0 0 0 -1.8862 -2.3393 -1.0990 H 0 0 0 0 0 0 1.5498 -1.5566 -1.2830 H 0 0 0 0 0 0 -3.7713 3.6151 1.0052 H 0 0 0 0 0 0 -2.1389 3.1481 1.4663 H 0 0 0 0 0 0 -2.4994 3.6292 -0.2103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC03833827 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_4_7_11_28 > 15.9415 > 0.000141777 > 1 $$$$ ZINC03833832 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -3.7810 3.1979 -0.8661 C 0 0 0 0 0 0 -3.7188 2.0391 0.1430 C 0 0 1 0 0 0 -4.6519 0.8705 -0.2566 C 0 0 0 0 0 0 -4.4728 -0.3654 0.6196 C 0 0 0 0 0 0 -3.4293 -0.5054 1.4601 C 0 0 0 0 0 0 -2.3704 0.4843 1.5353 C 0 0 0 0 0 0 -1.4818 0.4386 2.5425 C 0 0 0 0 0 0 -2.2827 1.5469 0.4458 C 0 0 1 0 0 0 -1.5424 1.0245 -0.8108 C 0 0 0 0 0 0 -0.1175 0.5587 -0.5372 C 0 0 0 0 0 0 0.9181 1.5161 -0.4918 C 0 0 0 0 0 0 2.2560 1.1288 -0.2308 C 0 0 0 0 0 0 2.5367 -0.2364 -0.0116 C 0 0 0 0 0 0 1.5091 -1.1950 -0.0550 C 0 0 0 0 0 0 0.1820 -0.8102 -0.3316 C 0 0 0 0 0 0 -0.8146 -1.7550 -0.3076 O 0 0 0 0 0 0 -1.0621 -2.4947 -1.4045 C 0 0 0 0 0 0 -0.4602 -2.4354 -2.4760 O 0 0 0 0 0 0 -2.2239 -3.4540 -1.2015 C 0 0 0 0 0 0 4.4265 -0.8347 0.3836 Br 0 0 0 0 0 0 3.3139 2.0107 -0.1680 O 0 0 0 0 0 0 3.0644 3.3850 -0.4207 C 0 0 0 0 0 0 -5.5438 -1.4273 0.4767 C 0 0 0 0 0 0 -3.5018 2.8806 -1.8708 H 0 0 0 0 0 0 -4.7908 3.6050 -0.9256 H 0 0 0 0 0 0 -3.1177 4.0123 -0.5734 H 0 0 0 0 0 0 -4.1058 2.4366 1.0836 H 0 0 0 0 0 0 -4.4813 0.5784 -1.2933 H 0 0 0 0 0 0 -5.6896 1.2010 -0.1952 H 0 0 0 0 0 0 -3.3538 -1.4003 2.0610 H 0 0 0 0 0 0 -0.6773 1.1564 2.6112 H 0 0 0 0 0 0 -1.5367 -0.3182 3.3114 H 0 0 0 0 0 0 -1.7179 2.3917 0.8439 H 0 0 0 0 0 0 -1.4873 1.8099 -1.5639 H 0 0 0 0 0 0 -2.1087 0.2208 -1.2793 H 0 0 0 0 0 0 0.6595 2.5504 -0.6557 H 0 0 0 0 0 0 1.7458 -2.2326 0.1248 H 0 0 0 0 0 0 -3.1054 -2.9097 -0.8639 H 0 0 0 0 0 0 -2.4633 -3.9606 -2.1362 H 0 0 0 0 0 0 -1.9663 -4.2034 -0.4540 H 0 0 0 0 0 0 2.6623 3.5403 -1.4228 H 0 0 0 0 0 0 2.3791 3.8078 0.3151 H 0 0 0 0 0 0 4.0013 3.9379 -0.3531 H 0 0 0 0 0 0 -5.3460 -2.2859 1.1190 H 0 0 0 0 0 0 -6.5187 -1.0204 0.7464 H 0 0 0 0 0 0 -5.5919 -1.7788 -0.5542 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 8 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 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 12 21 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M END > ZINC03833832 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_8_3_1_27 > 8_S_6_2_9_33 > 13.4602 > 6.81622e-05 > 1 $$$$ ZINC03833830 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 5.1422 -1.8780 -0.5987 C 0 0 0 0 0 0 4.1869 -0.7024 -0.6314 C 0 0 0 0 0 0 3.1217 -0.6666 -1.4541 C 0 0 0 0 0 0 2.1784 0.4346 -1.4300 C 0 0 0 0 0 0 1.2781 0.5653 -2.4197 C 0 0 0 0 0 0 2.2291 1.4148 -0.2602 C 0 0 2 0 0 0 3.7188 1.7456 0.0709 C 0 0 0 0 0 0 4.5115 0.4333 0.3361 C 0 0 0 0 0 0 4.3619 2.5002 -1.1174 C 0 0 0 0 0 0 3.8371 2.6715 1.3008 C 0 0 0 0 0 0 1.4238 0.8857 0.9577 C 0 0 0 0 0 0 0.0010 0.4473 0.6287 C 0 0 0 0 0 0 -1.0105 1.4269 0.5380 C 0 0 0 0 0 0 -2.3446 1.0686 0.2225 C 0 0 0 0 0 0 -2.6464 -0.2907 -0.0042 C 0 0 0 0 0 0 -1.6432 -1.2718 0.0849 C 0 0 0 0 0 0 -0.3202 -0.9155 0.4150 C 0 0 0 0 0 0 0.6550 -1.8823 0.4357 O 0 0 0 0 0 0 0.8263 -2.6361 1.5376 C 0 0 0 0 0 0 0.1749 -2.5652 2.5790 O 0 0 0 0 0 0 1.9656 -3.6306 1.3833 C 0 0 0 0 0 0 -4.5309 -0.8485 -0.4762 Br 0 0 0 0 0 0 -3.3789 1.9736 0.1127 O 0 0 0 0 0 0 -3.1088 3.3434 0.3692 C 0 0 0 0 0 0 4.8379 -2.6618 -1.2930 H 0 0 0 0 0 0 6.1473 -1.5556 -0.8718 H 0 0 0 0 0 0 5.1803 -2.3073 0.4026 H 0 0 0 0 0 0 2.9417 -1.4979 -2.1206 H 0 0 0 0 0 0 0.5587 1.3711 -2.4182 H 0 0 0 0 0 0 1.2390 -0.1313 -3.2443 H 0 0 0 0 0 0 1.7439 2.3366 -0.5855 H 0 0 0 0 0 0 4.3121 0.0631 1.3423 H 0 0 0 0 0 0 5.5829 0.6353 0.3006 H 0 0 0 0 0 0 3.8219 3.4201 -1.3440 H 0 0 0 0 0 0 5.3952 2.7758 -0.9039 H 0 0 0 0 0 0 4.3786 1.9024 -2.0289 H 0 0 0 0 0 0 3.5129 2.1834 2.2198 H 0 0 0 0 0 0 4.8699 2.9819 1.4637 H 0 0 0 0 0 0 3.2409 3.5763 1.1770 H 0 0 0 0 0 0 1.3521 1.6586 1.7222 H 0 0 0 0 0 0 1.9548 0.0622 1.4324 H 0 0 0 0 0 0 -0.7357 2.4559 0.7090 H 0 0 0 0 0 0 -1.8955 -2.3045 -0.1014 H 0 0 0 0 0 0 2.8817 -3.1107 1.1051 H 0 0 0 0 0 0 2.1352 -4.1596 2.3208 H 0 0 0 0 0 0 1.7266 -4.3590 0.6093 H 0 0 0 0 0 0 -4.0292 3.9169 0.2600 H 0 0 0 0 0 0 -2.3840 3.7464 -0.3394 H 0 0 0 0 0 0 -2.7452 3.4951 1.3864 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 M END > ZINC03833830 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_4_7_11_31 > 17.0862 > 6.25922e-05 > 1 $$$$ ZINC03833838 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.3900 3.6549 -0.5720 C 0 0 0 0 0 0 2.9381 2.2635 -0.3060 C 0 0 0 0 0 0 3.9475 2.0989 0.5726 C 0 0 0 0 0 0 4.5820 0.7632 0.9379 C 0 0 0 0 0 0 4.1698 -0.4028 0.0008 C 0 0 0 0 0 0 2.6530 -0.2921 -0.3404 C 0 0 2 0 0 0 2.3632 1.0827 -0.9429 C 0 0 0 0 0 0 1.5815 1.1953 -2.0338 C 0 0 0 0 0 0 1.7142 -0.5923 0.8602 C 0 0 0 0 0 0 0.2431 -0.3003 0.5909 C 0 0 0 0 0 0 -0.3268 0.8954 1.0784 C 0 0 0 0 0 0 -1.6836 1.2116 0.8211 C 0 0 0 0 0 0 -2.4609 0.3037 0.0714 C 0 0 0 0 0 0 -1.8988 -0.8903 -0.4146 C 0 0 0 0 0 0 -0.5507 -1.2063 -0.1499 C 0 0 0 0 0 0 0.0022 -2.3468 -0.6794 O 0 0 0 0 0 0 -0.2111 -3.5330 -0.0772 C 0 0 0 0 0 0 -0.8721 -3.7252 0.9425 O 0 0 0 0 0 0 0.4815 -4.6788 -0.7973 C 0 0 0 0 0 0 -4.3977 0.7168 -0.3332 Br 0 0 0 0 0 0 -2.2986 2.3673 1.2536 O 0 0 0 0 0 0 -1.5236 3.3165 1.9705 C 0 0 0 0 0 0 4.5022 -1.7506 0.6755 C 0 0 0 0 0 0 5.0048 -0.3322 -1.2997 C 0 0 0 0 0 0 2.7436 4.3760 0.1655 H 0 0 0 0 0 0 2.7002 4.0003 -1.5584 H 0 0 0 0 0 0 1.3002 3.6493 -0.5335 H 0 0 0 0 0 0 4.3606 2.9602 1.0771 H 0 0 0 0 0 0 4.3001 0.5476 1.9689 H 0 0 0 0 0 0 5.6665 0.8795 0.9430 H 0 0 0 0 0 0 2.4307 -1.0367 -1.1064 H 0 0 0 0 0 0 1.1478 0.3221 -2.4983 H 0 0 0 0 0 0 1.3559 2.1497 -2.4850 H 0 0 0 0 0 0 2.0219 -0.0118 1.7295 H 0 0 0 0 0 0 1.8026 -1.6357 1.1615 H 0 0 0 0 0 0 0.3058 1.5684 1.6357 H 0 0 0 0 0 0 -2.5106 -1.5650 -0.9937 H 0 0 0 0 0 0 1.5545 -4.4969 -0.8493 H 0 0 0 0 0 0 0.0923 -4.7768 -1.8102 H 0 0 0 0 0 0 0.3120 -5.6156 -0.2668 H 0 0 0 0 0 0 -2.1486 4.1732 2.2222 H 0 0 0 0 0 0 -1.1460 2.8989 2.9047 H 0 0 0 0 0 0 -0.6878 3.6829 1.3727 H 0 0 0 0 0 0 4.1697 -2.5925 0.0672 H 0 0 0 0 0 0 5.5765 -1.8620 0.8275 H 0 0 0 0 0 0 4.0380 -1.8480 1.6569 H 0 0 0 0 0 0 4.8814 0.6174 -1.8209 H 0 0 0 0 0 0 6.0705 -0.4433 -1.0968 H 0 0 0 0 0 0 4.7237 -1.1226 -1.9963 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 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 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 12 21 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 M END > ZINC03833838 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_7_5_9_31 > 13.5486 > 9.58399e-05 > 1 $$$$ ZINC03833840 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.0342 -1.0687 1.1730 C 0 0 0 0 0 0 4.3353 -0.4743 -0.0699 C 0 0 0 0 0 0 4.7756 0.9923 -0.2600 C 0 0 0 0 0 0 3.8641 1.8365 0.6392 C 0 0 0 0 0 0 2.6962 0.9398 0.9684 C 0 0 0 0 0 0 1.7736 1.2055 1.9062 C 0 0 0 0 0 0 2.8073 -0.3593 0.1944 C 0 0 1 0 0 0 1.9299 -0.3082 -1.0826 C 0 0 0 0 0 0 0.4358 -0.3359 -0.7884 C 0 0 0 0 0 0 -0.3041 0.8640 -0.8553 C 0 0 0 0 0 0 -1.6951 0.8782 -0.5826 C 0 0 0 0 0 0 -2.3343 -0.3349 -0.2489 C 0 0 0 0 0 0 -1.6020 -1.5343 -0.1830 C 0 0 0 0 0 0 -0.2212 -1.5393 -0.4483 C 0 0 0 0 0 0 0.4652 -2.7155 -0.3665 O 0 0 0 0 0 0 -4.3167 -0.3632 0.1463 Br 0 0 0 0 0 0 -2.4745 2.0150 -0.6214 O 0 0 0 0 0 0 -1.8482 3.2543 -0.9161 C 0 0 0 0 0 0 4.7213 -1.3404 -1.2868 C 0 0 0 0 0 0 4.7108 -2.0935 1.3586 H 0 0 0 0 0 0 6.1178 -1.0871 1.0505 H 0 0 0 0 0 0 4.8236 -0.4950 2.0763 H 0 0 0 0 0 0 4.6206 1.2963 -1.2963 H 0 0 0 0 0 0 5.8326 1.1509 -0.0414 H 0 0 0 0 0 0 3.5339 2.7481 0.1402 H 0 0 0 0 0 0 4.3755 2.1164 1.5612 H 0 0 0 0 0 0 0.9885 0.4981 2.1324 H 0 0 0 0 0 0 1.7868 2.1334 2.4588 H 0 0 0 0 0 0 2.4726 -1.1888 0.8193 H 0 0 0 0 0 0 2.1350 -1.1582 -1.7319 H 0 0 0 0 0 0 2.1741 0.5761 -1.6728 H 0 0 0 0 0 0 0.2214 1.7709 -1.1100 H 0 0 0 0 0 0 -2.1070 -2.4526 0.0766 H 0 0 0 0 0 0 1.3940 -2.6161 -0.5066 H 0 0 0 0 0 0 -1.0806 3.4986 -0.1805 H 0 0 0 0 0 0 -1.4072 3.2508 -1.9138 H 0 0 0 0 0 0 -2.5943 4.0484 -0.8893 H 0 0 0 0 0 0 4.3599 -0.9212 -2.2261 H 0 0 0 0 0 0 5.8050 -1.4208 -1.3808 H 0 0 0 0 0 0 4.3271 -2.3531 -1.1965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC03833840 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_5_2_8_29 > 22.5952 > 7.80949e-05 > 1 $$$$ ZINC03814383 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.9095 -2.0914 0.9366 C 0 0 0 0 0 0 4.8681 -0.6420 0.4744 C 0 0 0 0 0 0 5.8314 -0.1527 -0.1120 O 0 0 0 0 0 0 3.5967 0.1716 0.7870 C 0 0 1 0 0 0 3.7274 1.7011 0.5623 C 0 0 0 0 0 0 2.3294 2.2006 0.1493 C 0 0 0 0 0 0 1.4257 0.9848 0.3664 C 0 0 2 0 0 0 2.3124 -0.2204 0.0072 C 0 0 2 0 0 0 1.5906 -1.4881 0.5108 C 0 0 0 0 0 0 0.1726 -1.6112 -0.0909 C 0 0 0 0 0 0 -0.7074 -0.3460 0.1308 C 0 0 1 0 0 0 0.0351 0.9540 -0.3007 C 0 0 1 0 0 0 -0.7988 2.1872 0.0811 C 0 0 0 0 0 0 -2.1862 2.1328 -0.5605 C 0 0 0 0 0 0 -2.9252 0.8543 -0.1958 C 0 0 0 0 0 0 -4.1744 0.9143 0.3134 C 0 0 0 0 0 0 -4.9564 -0.2925 0.6000 C 0 0 0 0 0 0 -6.0291 -0.2651 1.1971 O 0 0 0 0 0 0 -4.4104 -1.6213 0.0964 C 0 0 0 0 0 0 -2.8829 -1.6528 0.2324 C 0 0 0 0 0 0 -2.1582 -0.4592 -0.4573 C 0 0 2 0 0 0 -2.1401 -0.7106 -1.9835 C 0 0 0 0 0 0 2.6018 -0.3402 -1.5191 C 0 0 0 0 0 0 4.2453 -2.2447 1.7865 H 0 0 0 0 0 0 4.6020 -2.7499 0.1251 H 0 0 0 0 0 0 5.9229 -2.3591 1.2346 H 0 0 0 0 0 0 3.3979 0.0223 1.8487 H 0 0 0 0 0 0 4.0622 2.1871 1.4789 H 0 0 0 0 0 0 4.4515 1.9527 -0.2142 H 0 0 0 0 0 0 2.3254 2.5018 -0.8991 H 0 0 0 0 0 0 2.0113 3.0607 0.7395 H 0 0 0 0 0 0 1.2425 0.9492 1.4433 H 0 0 0 0 0 0 2.1656 -2.3819 0.2684 H 0 0 0 0 0 0 1.5125 -1.4638 1.5987 H 0 0 0 0 0 0 0.2549 -1.8339 -1.1531 H 0 0 0 0 0 0 -0.3026 -2.4843 0.3543 H 0 0 0 0 0 0 -0.8275 -0.2620 1.2128 H 0 0 0 0 0 0 0.1625 0.9671 -1.3817 H 0 0 0 0 0 0 -0.2935 3.0990 -0.2385 H 0 0 0 0 0 0 -0.8983 2.2528 1.1656 H 0 0 0 0 0 0 -2.0951 2.1883 -1.6456 H 0 0 0 0 0 0 -2.7643 3.0073 -0.2591 H 0 0 0 0 0 0 -4.6592 1.8630 0.4863 H 0 0 0 0 0 0 -4.8620 -2.4340 0.6654 H 0 0 0 0 0 0 -4.7095 -1.7503 -0.9433 H 0 0 0 0 0 0 -2.5176 -2.6035 -0.1559 H 0 0 0 0 0 0 -2.6476 -1.6617 1.2982 H 0 0 0 0 0 0 -1.7169 -1.6824 -2.2354 H 0 0 0 0 0 0 -3.1482 -0.6907 -2.3982 H 0 0 0 0 0 0 -1.5643 0.0412 -2.5215 H 0 0 0 0 0 0 3.1973 -1.2259 -1.7411 H 0 0 0 0 0 0 1.7002 -0.4216 -2.1224 H 0 0 0 0 0 0 3.1579 0.5150 -1.9034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 M END > ZINC03814383 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_8_5_27 > 7_S_8_12_6_32 > 8_S_4_7_9_23 > 11_S_21_12_10_37 > 12_S_11_7_13_38 > 21_R_15_11_20_22 > 36.2132 > 0.000124278 > 1 $$$$ ZINC03833823 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.3130 -0.0785 -1.5447 C 0 0 0 0 0 0 2.0315 0.0526 -0.0180 C 0 0 2 0 0 0 1.4072 -1.2526 0.5205 C 0 0 0 0 0 0 -0.0043 -1.4902 -0.0620 C 0 0 0 0 0 0 -0.9715 -0.2879 0.1442 C 0 0 1 0 0 0 -0.3294 1.0523 -0.3230 C 0 0 2 0 0 0 1.0622 1.1976 0.3267 C 0 0 2 0 0 0 1.8707 2.4717 0.0742 C 0 0 0 0 0 0 3.3047 2.0868 0.4843 C 0 0 0 0 0 0 3.2926 0.5553 0.7368 C 0 0 2 0 0 0 4.6199 -0.1653 0.4248 C 0 0 0 0 0 0 5.5270 0.3922 -0.1943 O 0 0 0 0 0 0 4.7524 -1.6174 0.9027 C 0 0 0 0 0 0 6.0969 -1.9564 1.2059 O 0 0 0 0 0 0 -1.2464 2.2301 0.0430 C 0 0 0 0 0 0 -2.6329 2.0621 -0.5806 C 0 0 0 0 0 0 -3.2735 0.7417 -0.1807 C 0 0 0 0 0 0 -4.5184 0.7223 0.3423 C 0 0 0 0 0 0 -5.2076 -0.5314 0.6632 C 0 0 0 0 0 0 -6.2723 -0.5691 1.2740 O 0 0 0 0 0 0 -4.5725 -1.8276 0.1794 C 0 0 0 0 0 0 -3.0454 -1.7462 0.2979 C 0 0 0 0 0 0 -2.4162 -0.5182 -0.4244 C 0 0 2 0 0 0 -2.3957 -0.7999 -1.9453 C 0 0 0 0 0 0 2.8011 0.8069 -1.9524 H 0 0 0 0 0 0 2.9691 -0.9225 -1.7578 H 0 0 0 0 0 0 1.4132 -0.2366 -2.1356 H 0 0 0 0 0 0 2.0381 -2.1103 0.2892 H 0 0 0 0 0 0 1.3373 -1.2100 1.6085 H 0 0 0 0 0 0 -0.4110 -2.3857 0.4060 H 0 0 0 0 0 0 0.0827 -1.7283 -1.1206 H 0 0 0 0 0 0 -1.0865 -0.1895 1.2255 H 0 0 0 0 0 0 -0.2146 1.0515 -1.4055 H 0 0 0 0 0 0 0.8931 1.1722 1.4063 H 0 0 0 0 0 0 1.8360 2.7482 -0.9804 H 0 0 0 0 0 0 1.4948 3.3192 0.6485 H 0 0 0 0 0 0 4.0022 2.3806 -0.3017 H 0 0 0 0 0 0 3.6079 2.6128 1.3899 H 0 0 0 0 0 0 3.1200 0.4117 1.8038 H 0 0 0 0 0 0 4.1281 -1.7703 1.7831 H 0 0 0 0 0 0 4.3851 -2.2745 0.1145 H 0 0 0 0 0 0 6.1485 -2.8745 1.4187 H 0 0 0 0 0 0 -1.3390 2.3121 1.1269 H 0 0 0 0 0 0 -0.8120 3.1690 -0.3018 H 0 0 0 0 0 0 -3.2696 2.8989 -0.2902 H 0 0 0 0 0 0 -2.5577 2.1010 -1.6676 H 0 0 0 0 0 0 -5.0687 1.6370 0.5015 H 0 0 0 0 0 0 -4.9584 -2.6588 0.7698 H 0 0 0 0 0 0 -4.8726 -1.9991 -0.8538 H 0 0 0 0 0 0 -2.7992 -1.7157 1.3608 H 0 0 0 0 0 0 -2.6167 -2.6762 -0.0755 H 0 0 0 0 0 0 -3.4069 -0.8615 -2.3482 H 0 0 0 0 0 0 -1.8817 -0.0201 -2.5054 H 0 0 0 0 0 0 -1.9060 -1.7438 -2.1825 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 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 M END > ZINC03833823 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_23_6_4_32 > 6_S_5_7_15_33 > 7_S_2_6_8_34 > 10_S_11_2_9_39 > 23_R_17_5_22_24 > 54.8376 > 7.76821e-05 > 1 $$$$ ZINC03833824 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.4766 -0.8674 1.8923 C 0 0 0 0 0 0 2.4401 -0.5376 0.3786 C 0 0 2 0 0 0 3.0619 -1.7315 -0.4055 C 0 0 0 0 0 0 4.5909 -1.8088 -0.3143 C 0 0 0 0 0 0 5.2075 -0.4920 -0.7666 C 0 0 0 0 0 0 6.2482 -0.5007 -1.4178 O 0 0 0 0 0 0 4.5245 0.7437 -0.3713 C 0 0 0 0 0 0 3.2912 0.7329 0.1788 C 0 0 0 0 0 0 2.6607 2.0226 0.6774 C 0 0 0 0 0 0 1.2787 2.2432 0.0652 C 0 0 0 0 0 0 0.3392 1.0525 0.3281 C 0 0 2 0 0 0 0.9859 -0.2752 -0.1741 C 0 0 2 0 0 0 -0.0060 -1.4865 -0.1336 C 0 0 2 0 0 0 -1.4048 -1.1712 -0.7301 C 0 0 0 0 0 0 -2.0352 0.1310 -0.1676 C 0 0 1 0 0 0 -1.0066 1.2573 -0.4058 C 0 0 1 0 0 0 -1.7745 2.5732 -0.2264 C 0 0 0 0 0 0 -3.2061 2.2350 -0.6853 C 0 0 0 0 0 0 -3.2264 0.7107 -0.9874 C 0 0 2 0 0 0 -4.5977 0.0358 -0.7737 C 0 0 0 0 0 0 -5.5199 0.6020 -0.1900 O 0 0 0 0 0 0 -4.7993 -1.3584 -1.3698 C 0 0 0 0 0 0 -4.7941 -2.3424 -0.3503 O 0 0 0 0 0 0 -2.4474 -0.0812 1.3210 C 0 0 0 0 0 0 -2.3415 0.8021 2.1723 O 0 0 0 0 0 0 -0.1815 -1.9919 1.1697 O 0 0 0 0 0 0 2.1732 -1.8895 2.1136 H 0 0 0 0 0 0 3.4884 -0.7697 2.2885 H 0 0 0 0 0 0 1.8459 -0.1968 2.4765 H 0 0 0 0 0 0 2.6386 -2.6787 -0.0702 H 0 0 0 0 0 0 2.8035 -1.6553 -1.4633 H 0 0 0 0 0 0 4.9724 -2.6174 -0.9380 H 0 0 0 0 0 0 4.9089 -2.0114 0.7081 H 0 0 0 0 0 0 5.0725 1.6661 -0.4911 H 0 0 0 0 0 0 3.3028 2.8748 0.4507 H 0 0 0 0 0 0 2.5824 1.9824 1.7644 H 0 0 0 0 0 0 1.3824 2.4099 -1.0080 H 0 0 0 0 0 0 0.8496 3.1570 0.4780 H 0 0 0 0 0 0 0.1646 0.9884 1.4022 H 0 0 0 0 0 0 1.1342 -0.1017 -1.2421 H 0 0 0 0 0 0 0.4155 -2.3045 -0.7186 H 0 0 0 0 0 0 -1.3023 -1.0789 -1.8116 H 0 0 0 0 0 0 -2.0673 -2.0234 -0.5719 H 0 0 0 0 0 0 -0.7612 1.2396 -1.4701 H 0 0 0 0 0 0 -1.7723 2.8941 0.8164 H 0 0 0 0 0 0 -1.3393 3.3827 -0.8135 H 0 0 0 0 0 0 -3.9085 2.5111 0.1036 H 0 0 0 0 0 0 -3.4828 2.8056 -1.5721 H 0 0 0 0 0 0 -2.9926 0.5877 -2.0445 H 0 0 0 0 0 0 -5.7580 -1.3767 -1.8892 H 0 0 0 0 0 0 -4.0217 -1.5708 -2.1034 H 0 0 0 0 0 0 -5.0799 -3.1676 -0.7114 H 0 0 0 0 0 0 -2.8432 -1.0702 1.5528 H 0 0 0 0 0 0 0.6426 -1.9189 1.6295 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 8 1 0 0 0 2 12 1 0 0 0 2 3 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 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 26 54 1 0 0 0 M END > ZINC03833824 > 3 > CORINA 3.44 0027 09.01.2008 > 0.98 > 2_R_8_12_3_1 > 11_S_12_16_10_39 > 12_S_13_2_11_40 > 13_S_26_12_14_41 > 15_R_24_19_16_14 > 16_S_15_11_17_44 > 19_S_20_15_18_49 > 57.287 > 9.56489e-05 > 1 $$$$ ZINC03833822 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.6830 0.6494 2.1582 C 0 0 0 0 0 0 -2.6507 0.4606 0.6189 C 0 0 2 0 0 0 -3.3683 1.7109 0.0256 C 0 0 0 0 0 0 -3.9308 1.5040 -1.3841 C 0 0 0 0 0 0 -4.8728 0.3065 -1.3836 C 0 0 0 0 0 0 -5.9116 0.3477 -2.0372 O 0 0 0 0 0 0 -4.4557 -0.8717 -0.6171 C 0 0 0 0 0 0 -3.4282 -0.8189 0.2575 C 0 0 0 0 0 0 -2.8603 -2.0889 0.8628 C 0 0 0 0 0 0 -1.4249 -2.2906 0.3598 C 0 0 0 0 0 0 -0.5198 -1.0545 0.5814 C 0 0 2 0 0 0 -1.1931 0.2590 0.0575 C 0 0 2 0 0 0 -0.2315 1.4949 0.0901 C 0 0 2 0 0 0 1.1762 1.2018 -0.4912 C 0 0 0 0 0 0 1.8365 -0.0930 0.0640 C 0 0 1 0 0 0 0.8320 -1.2441 -0.1413 C 0 0 1 0 0 0 1.6448 -2.5119 0.1234 C 0 0 0 0 0 0 3.0610 -2.1684 -0.3798 C 0 0 0 0 0 0 3.0726 -0.6490 -0.7306 C 0 0 2 0 0 0 4.4343 0.0451 -0.4515 C 0 0 0 0 0 0 5.4071 -0.6002 -0.0580 O 0 0 0 0 0 0 4.5442 1.5499 -0.7531 C 0 0 0 0 0 0 5.8941 1.9878 -0.8529 O 0 0 0 0 0 0 2.8237 -0.5638 -2.1273 O 0 0 0 0 0 0 2.2222 0.0911 1.5659 C 0 0 0 0 0 0 -0.0983 2.0617 1.3783 O 0 0 0 0 0 0 -2.3403 1.6404 2.4532 H 0 0 0 0 0 0 -3.6972 0.5459 2.5453 H 0 0 0 0 0 0 -2.0635 -0.0656 2.6953 H 0 0 0 0 0 0 -2.7354 2.5953 0.0579 H 0 0 0 0 0 0 -4.2162 1.9692 0.6637 H 0 0 0 0 0 0 -3.1301 1.3254 -2.1011 H 0 0 0 0 0 0 -4.4748 2.3890 -1.7145 H 0 0 0 0 0 0 -4.9433 -1.8063 -0.8487 H 0 0 0 0 0 0 -3.4715 -2.9499 0.5893 H 0 0 0 0 0 0 -2.8862 -2.0362 1.9508 H 0 0 0 0 0 0 -1.4608 -2.5259 -0.7050 H 0 0 0 0 0 0 -0.9931 -3.1644 0.8486 H 0 0 0 0 0 0 -0.3458 -0.9692 1.6515 H 0 0 0 0 0 0 -1.3359 0.0833 -1.0104 H 0 0 0 0 0 0 -0.6612 2.2766 -0.5360 H 0 0 0 0 0 0 1.8245 2.0650 -0.3538 H 0 0 0 0 0 0 1.0528 1.1050 -1.5704 H 0 0 0 0 0 0 0.5847 -1.2819 -1.2047 H 0 0 0 0 0 0 1.6627 -2.7416 1.1895 H 0 0 0 0 0 0 1.2290 -3.3776 -0.3930 H 0 0 0 0 0 0 3.7735 -2.4145 0.4093 H 0 0 0 0 0 0 3.3339 -2.7876 -1.2350 H 0 0 0 0 0 0 4.0169 1.7674 -1.6822 H 0 0 0 0 0 0 4.0521 2.1029 0.0457 H 0 0 0 0 0 0 5.9114 2.9166 -1.0208 H 0 0 0 0 0 0 3.5221 -1.0297 -2.5659 H 0 0 0 0 0 0 1.3633 0.2160 2.2205 H 0 0 0 0 0 0 2.8431 0.9732 1.7167 H 0 0 0 0 0 0 2.7790 -0.7579 1.9622 H 0 0 0 0 0 0 0.3219 2.9046 1.3057 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 8 1 0 0 0 2 12 1 0 0 0 2 3 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 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 M END > ZINC03833822 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_12_3_1 > 11_S_12_16_10_39 > 12_S_13_2_11_40 > 13_S_26_12_14_41 > 15_S_19_16_14_25 > 16_S_15_11_17_44 > 19_R_24_20_15_18 > 85.7605 > 0.000156302 > 1 $$$$ ZINC03833821 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.1900 -0.1541 -1.5657 C 0 0 0 0 0 0 1.8491 0.0845 -0.0609 C 0 0 2 0 0 0 1.2033 -1.1867 0.5619 C 0 0 0 0 0 0 -0.2155 -1.5033 0.0221 C 0 0 1 0 0 0 -1.1767 -0.2654 0.0180 C 0 0 1 0 0 0 -0.5196 1.0326 -0.5506 C 0 0 2 0 0 0 0.8511 1.2431 0.1300 C 0 0 2 0 0 0 1.6567 2.5003 -0.1996 C 0 0 0 0 0 0 3.0867 2.1729 0.2738 C 0 0 0 0 0 0 3.1080 0.6668 0.6771 C 0 0 2 0 0 0 4.4605 -0.0387 0.3823 C 0 0 0 0 0 0 5.4193 0.5889 -0.0699 O 0 0 0 0 0 0 4.5813 -1.5301 0.7412 C 0 0 0 0 0 0 5.9340 -1.9656 0.8106 O 0 0 0 0 0 0 2.8997 0.6305 2.0825 O 0 0 0 0 0 0 -1.4262 2.2606 -0.3106 C 0 0 0 0 0 0 -2.8576 2.0499 -0.8145 C 0 0 0 0 0 0 -3.4480 0.7819 -0.2226 C 0 0 0 0 0 0 -4.5655 0.8215 0.5321 C 0 0 0 0 0 0 -5.1163 -0.3849 1.1623 C 0 0 0 0 0 0 -6.1389 -0.3402 1.8414 O 0 0 0 0 0 0 -4.3964 -1.6456 0.9574 C 0 0 0 0 0 0 -3.2817 -1.6871 0.2066 C 0 0 0 0 0 0 -2.6406 -0.4963 -0.5086 C 0 0 2 0 0 0 -2.7198 -0.7853 -2.0266 C 0 0 0 0 0 0 -0.1035 -2.1292 -1.2405 O 0 0 0 0 0 0 1.3109 -0.2967 -2.1894 H 0 0 0 0 0 0 2.7378 0.6781 -2.0075 H 0 0 0 0 0 0 2.8030 -1.0439 -1.7034 H 0 0 0 0 0 0 1.1017 -1.0446 1.6385 H 0 0 0 0 0 0 1.8501 -2.0543 0.4479 H 0 0 0 0 0 0 -0.6386 -2.2574 0.6863 H 0 0 0 0 0 0 -1.3085 -0.0535 1.0814 H 0 0 0 0 0 0 -0.3828 0.9279 -1.6250 H 0 0 0 0 0 0 0.6322 1.3168 1.1978 H 0 0 0 0 0 0 1.6440 2.6946 -1.2728 H 0 0 0 0 0 0 1.2561 3.3831 0.2996 H 0 0 0 0 0 0 3.7758 2.3903 -0.5440 H 0 0 0 0 0 0 3.3846 2.8213 1.0985 H 0 0 0 0 0 0 4.0874 -1.7088 1.6966 H 0 0 0 0 0 0 4.0612 -2.1145 -0.0164 H 0 0 0 0 0 0 5.9574 -2.8861 1.0180 H 0 0 0 0 0 0 3.6076 1.1148 2.4842 H 0 0 0 0 0 0 -1.4599 2.4880 0.7560 H 0 0 0 0 0 0 -1.0033 3.1405 -0.7962 H 0 0 0 0 0 0 -2.8704 1.9859 -1.9024 H 0 0 0 0 0 0 -3.4710 2.9137 -0.5549 H 0 0 0 0 0 0 -5.0819 1.7518 0.7132 H 0 0 0 0 0 0 -4.7953 -2.5373 1.4168 H 0 0 0 0 0 0 -2.8007 -2.6428 0.0613 H 0 0 0 0 0 0 -2.1475 -0.0759 -2.6219 H 0 0 0 0 0 0 -2.3514 -1.7786 -2.2782 H 0 0 0 0 0 0 -3.7513 -0.7436 -2.3780 H 0 0 0 0 0 0 0.3681 -2.9420 -1.1449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 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 26 1 0 0 0 4 32 1 0 0 0 5 24 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 M END > ZINC03833821 > 3 > CORINA 3.44 0027 09.01.2008 > 0.98 > 2_S_10_7_3_1 > 4_S_26_5_3_32 > 5_S_4_24_6_33 > 6_S_5_7_16_34 > 7_S_2_6_8_35 > 10_R_15_11_2_9 > 24_R_18_5_23_25 > 73.695 > 0.00010118 > 1 $$$$ ZINC03833819 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.3184 2.2145 2.5985 C 0 0 0 0 0 0 -4.4475 1.5016 1.2415 C 0 0 0 0 0 0 -3.6806 0.1738 1.1695 C 0 0 0 0 0 0 -3.2836 -0.3741 2.1983 O 0 0 0 0 0 0 -3.4542 -0.4574 -0.2376 C 0 0 2 0 0 0 -3.3966 -2.0127 -0.1550 C 0 0 0 0 0 0 -1.9074 -2.4220 -0.2034 C 0 0 0 0 0 0 -1.1427 -1.0955 -0.1692 C 0 0 2 0 0 0 -2.0720 -0.1035 -0.8998 C 0 0 2 0 0 0 -1.5183 1.3372 -0.6827 C 0 0 0 0 0 0 -0.0137 1.5075 -1.0328 C 0 0 1 0 0 0 0.8683 0.3889 -0.3949 C 0 0 1 0 0 0 0.3179 -1.0420 -0.6617 C 0 0 1 0 0 0 1.1949 -2.1101 -0.0164 C 0 0 0 0 0 0 2.4183 -1.8951 0.5109 C 0 0 0 0 0 0 2.9985 -0.5519 0.4426 C 0 0 0 0 0 0 3.9928 -0.2173 1.2970 C 0 0 0 0 0 0 4.5489 1.1403 1.3667 C 0 0 0 0 0 0 5.4907 1.4054 2.1096 O 0 0 0 0 0 0 3.9286 2.1736 0.5339 C 0 0 0 0 0 0 2.9577 1.8543 -0.3376 C 0 0 0 0 0 0 2.4172 0.4460 -0.5788 C 0 0 2 0 0 0 2.8858 0.0272 -1.9926 C 0 0 0 0 0 0 3.1817 -3.0626 1.1151 C 0 0 0 0 0 0 0.1689 1.6115 -2.4298 O 0 0 0 0 0 0 -2.1627 -0.3929 -2.4347 C 0 0 0 0 0 0 -4.5303 -0.0726 -1.0815 O 0 0 0 0 0 0 -4.7315 1.6076 3.4053 H 0 0 0 0 0 0 -3.2747 2.4211 2.8387 H 0 0 0 0 0 0 -4.8530 3.1642 2.5909 H 0 0 0 0 0 0 -4.0850 2.1505 0.4445 H 0 0 0 0 0 0 -5.4974 1.3029 1.0293 H 0 0 0 0 0 0 -3.8743 -2.4020 0.7457 H 0 0 0 0 0 0 -3.9201 -2.4737 -0.9934 H 0 0 0 0 0 0 -1.6361 -3.0658 0.6340 H 0 0 0 0 0 0 -1.6923 -2.9672 -1.1232 H 0 0 0 0 0 0 -1.0988 -0.8169 0.8852 H 0 0 0 0 0 0 -1.6043 1.6085 0.3689 H 0 0 0 0 0 0 -2.1297 2.0634 -1.2192 H 0 0 0 0 0 0 0.2930 2.4698 -0.6216 H 0 0 0 0 0 0 0.7288 0.5560 0.6760 H 0 0 0 0 0 0 0.3503 -1.2533 -1.7284 H 0 0 0 0 0 0 0.7808 -3.1074 0.0012 H 0 0 0 0 0 0 4.3822 -0.9248 2.0120 H 0 0 0 0 0 0 4.2827 3.1884 0.6333 H 0 0 0 0 0 0 2.5441 2.6369 -0.9562 H 0 0 0 0 0 0 2.5158 0.7012 -2.7640 H 0 0 0 0 0 0 3.9742 0.0385 -2.0594 H 0 0 0 0 0 0 2.5674 -0.9788 -2.2623 H 0 0 0 0 0 0 2.7681 -4.0202 0.7974 H 0 0 0 0 0 0 4.2274 -3.0398 0.8066 H 0 0 0 0 0 0 3.1389 -3.0213 2.2037 H 0 0 0 0 0 0 -0.4504 2.2355 -2.7765 H 0 0 0 0 0 0 -1.2017 -0.3957 -2.9410 H 0 0 0 0 0 0 -2.6206 -1.3555 -2.6567 H 0 0 0 0 0 0 -2.7695 0.3609 -2.9365 H 0 0 0 0 0 0 -5.3207 -0.4635 -0.7418 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 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 M END > ZINC03833819 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_27_3_9_6 > 8_S_9_13_7_37 > 9_S_5_8_10_26 > 11_S_25_12_10_40 > 12_S_11_22_13_41 > 13_S_12_8_14_42 > 22_R_16_12_21_23 > 52.6894 > 7.76722e-05 > 1 $$$$ ZINC03833820 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.8316 -2.5791 -0.0178 C 0 0 0 0 0 0 4.7611 -1.7193 0.6761 C 0 0 0 0 0 0 4.3890 -0.4520 -0.1050 C 0 0 0 0 0 0 5.0902 -0.0610 -1.0387 O 0 0 0 0 0 0 3.1273 0.3357 0.3473 C 0 0 1 0 0 0 3.1756 1.8655 0.0291 C 0 0 1 0 0 0 1.7105 2.3160 -0.1818 C 0 0 0 0 0 0 0.8661 1.0582 0.0600 C 0 0 2 0 0 0 1.7875 -0.1101 -0.3375 C 0 0 2 0 0 0 1.1371 -1.4063 0.1949 C 0 0 0 0 0 0 -0.3076 -1.6047 -0.3299 C 0 0 2 0 0 0 -1.2556 -0.3669 -0.1106 C 0 0 1 0 0 0 -0.5487 0.9673 -0.5494 C 0 0 1 0 0 0 -1.3975 2.2026 -0.1905 C 0 0 0 0 0 0 -2.7922 2.1223 -0.8145 C 0 0 0 0 0 0 -3.4800 0.8306 -0.4085 C 0 0 0 0 0 0 -4.6580 0.8672 0.2495 C 0 0 0 0 0 0 -5.3271 -0.3522 0.7155 C 0 0 0 0 0 0 -6.4037 -0.3042 1.3050 O 0 0 0 0 0 0 -4.6644 -1.6293 0.4453 C 0 0 0 0 0 0 -3.4898 -1.6709 -0.2076 C 0 0 0 0 0 0 -2.7063 -0.4648 -0.7417 C 0 0 2 0 0 0 -2.6614 -0.6384 -2.2789 C 0 0 0 0 0 0 -1.4148 -0.2946 1.2167 F 0 0 0 0 0 0 -0.7828 -2.7489 0.3498 O 0 0 0 0 0 0 1.9699 -0.2322 -1.8847 C 0 0 0 0 0 0 3.9547 2.7375 1.0346 C 0 0 0 0 0 0 2.9912 0.1996 1.7563 O 0 0 0 0 0 0 5.5042 -2.8919 -1.0100 H 0 0 0 0 0 0 6.7670 -2.0301 -0.1331 H 0 0 0 0 0 0 6.0431 -3.4776 0.5616 H 0 0 0 0 0 0 5.1125 -1.4217 1.6634 H 0 0 0 0 0 0 3.8570 -2.3064 0.8319 H 0 0 0 0 0 0 3.6746 2.0036 -0.9318 H 0 0 0 0 0 0 1.5726 2.6864 -1.1984 H 0 0 0 0 0 0 1.4200 3.1176 0.4983 H 0 0 0 0 0 0 0.7159 1.0190 1.1413 H 0 0 0 0 0 0 1.1097 -1.3836 1.2851 H 0 0 0 0 0 0 1.7470 -2.2698 -0.0709 H 0 0 0 0 0 0 -0.2656 -1.8541 -1.3886 H 0 0 0 0 0 0 -0.4423 0.9776 -1.6309 H 0 0 0 0 0 0 -1.4861 2.2898 0.8937 H 0 0 0 0 0 0 -0.9083 3.1148 -0.5324 H 0 0 0 0 0 0 -3.3834 2.9846 -0.5031 H 0 0 0 0 0 0 -2.7285 2.1771 -1.9012 H 0 0 0 0 0 0 -5.1408 1.8060 0.4743 H 0 0 0 0 0 0 -5.1548 -2.5344 0.7707 H 0 0 0 0 0 0 -3.0741 -2.6453 -0.4131 H 0 0 0 0 0 0 -2.2018 -1.5845 -2.5649 H 0 0 0 0 0 0 -3.6692 -0.6412 -2.6962 H 0 0 0 0 0 0 -2.1142 0.1519 -2.7887 H 0 0 0 0 0 0 -1.0058 -2.4673 1.2277 H 0 0 0 0 0 0 2.4287 0.6528 -2.3242 H 0 0 0 0 0 0 2.6096 -1.0770 -2.1422 H 0 0 0 0 0 0 1.0404 -0.3925 -2.4253 H 0 0 0 0 0 0 4.9761 2.3772 1.1617 H 0 0 0 0 0 0 4.0165 3.7668 0.6801 H 0 0 0 0 0 0 3.4742 2.7634 2.0132 H 0 0 0 0 0 0 3.6812 0.7093 2.1529 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 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 M END > ZINC03833820 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_28_3_9_6 > 6_R_5_7_27_34 > 8_S_9_13_7_37 > 9_S_5_8_10_26 > 11_R_25_12_10_40 > 12_R_24_11_22_13 > 13_S_12_8_14_41 > 22_S_12_16_21_23 > 63.8116 > 0.000130039 > 1 $$$$ ZINC03814371 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.6764 3.0803 0.6258 C 0 0 0 0 0 0 -2.9414 1.9083 -0.0542 C 0 0 1 0 0 0 -1.4484 1.9410 0.2936 C 0 0 0 0 0 0 -0.6676 0.8715 -0.4836 C 0 0 2 0 0 0 -1.2451 -0.5389 -0.1692 C 0 0 2 0 0 0 -0.3860 -1.6697 -0.8102 C 0 0 0 0 0 0 1.1222 -1.5504 -0.4929 C 0 0 0 0 0 0 1.6803 -0.1533 -0.8627 C 0 0 1 0 0 0 0.8331 0.8998 -0.1219 C 0 0 1 0 0 0 1.6167 2.2014 -0.3042 C 0 0 0 0 0 0 3.0942 1.7585 -0.3646 C 0 0 0 0 0 0 3.1185 0.1950 -0.3260 C 0 0 2 0 0 0 4.2602 -0.4520 -1.1699 C 0 0 0 0 0 0 4.7913 0.1402 -2.1091 O 0 0 0 0 0 0 4.7023 -1.8734 -0.8340 C 0 0 0 0 0 0 3.1635 -0.2540 1.0465 O 0 0 0 0 0 0 4.2287 -0.0972 1.8662 C 0 0 0 0 0 0 5.2954 0.4405 1.5807 O 0 0 0 0 0 0 3.9802 -0.6754 3.2492 C 0 0 0 0 0 0 1.6007 0.0181 -2.4153 C 0 0 0 0 0 0 -2.7842 -0.6570 -0.4534 C 0 0 2 0 0 0 -3.5346 0.5184 0.2206 C 0 0 0 0 0 0 -4.6369 0.3496 0.9900 C 0 0 0 0 0 0 -5.2678 -0.9589 1.1839 C 0 0 0 0 0 0 -6.1672 -1.1505 1.9978 O 0 0 0 0 0 0 -4.7952 -2.1058 0.3054 C 0 0 0 0 0 0 -3.2785 -2.0213 0.1140 C 0 0 0 0 0 0 -3.0904 -0.6261 -1.9702 C 0 0 0 0 0 0 -3.6437 3.0013 1.7132 H 0 0 0 0 0 0 -3.2205 4.0336 0.3565 H 0 0 0 0 0 0 -4.7207 3.1331 0.3158 H 0 0 0 0 0 0 -3.0348 2.0774 -1.1273 H 0 0 0 0 0 0 -1.3149 1.7989 1.3672 H 0 0 0 0 0 0 -1.0459 2.9276 0.0614 H 0 0 0 0 0 0 -0.7825 1.0933 -1.5427 H 0 0 0 0 0 0 -1.1286 -0.6625 0.9094 H 0 0 0 0 0 0 -0.7184 -2.6441 -0.4546 H 0 0 0 0 0 0 -0.5289 -1.6923 -1.8889 H 0 0 0 0 0 0 1.2564 -1.7504 0.5705 H 0 0 0 0 0 0 1.6725 -2.3321 -1.0170 H 0 0 0 0 0 0 0.8752 0.6773 0.9464 H 0 0 0 0 0 0 1.3313 2.6997 -1.2315 H 0 0 0 0 0 0 1.4353 2.8997 0.5135 H 0 0 0 0 0 0 3.5398 2.1461 -1.2814 H 0 0 0 0 0 0 3.6656 2.2051 0.4482 H 0 0 0 0 0 0 4.8874 -2.4325 -1.7506 H 0 0 0 0 0 0 5.6240 -1.8449 -0.2533 H 0 0 0 0 0 0 3.9405 -2.3947 -0.2561 H 0 0 0 0 0 0 3.1105 -0.2025 3.7044 H 0 0 0 0 0 0 3.8023 -1.7482 3.1833 H 0 0 0 0 0 0 4.8445 -0.5045 3.8909 H 0 0 0 0 0 0 0.5872 -0.0166 -2.8073 H 0 0 0 0 0 0 2.0270 0.9618 -2.7549 H 0 0 0 0 0 0 2.1449 -0.7731 -2.9315 H 0 0 0 0 0 0 -5.1362 1.1786 1.4641 H 0 0 0 0 0 0 -5.3124 -2.0516 -0.6520 H 0 0 0 0 0 0 -5.0712 -3.0526 0.7699 H 0 0 0 0 0 0 -2.9649 -2.8453 -0.5268 H 0 0 0 0 0 0 -2.8132 -2.2103 1.0832 H 0 0 0 0 0 0 -2.7032 -1.5046 -2.4855 H 0 0 0 0 0 0 -4.1648 -0.6031 -2.1545 H 0 0 0 0 0 0 -2.6675 0.2462 -2.4658 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 22 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 36 1 0 0 0 6 7 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 7 40 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 M END > ZINC03814371 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_22_3_1_32 > 4_R_9_5_3_35 > 5_S_21_4_6_36 > 8_S_12_9_7_20 > 9_S_8_4_10_41 > 12_R_16_13_8_11 > 21_R_22_5_27_28 > 32.1141 > 8.30163e-05 > 1 $$$$ ZINC03831982 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.4042 2.6341 -1.2855 C 0 0 0 0 0 0 -0.0297 1.9668 0.0541 C 0 0 2 0 0 0 0.4831 0.5332 -0.1117 C 0 0 0 0 0 0 -0.5182 -0.4753 -0.0857 C 0 0 0 0 0 0 -0.1434 -1.8314 -0.1600 C 0 0 0 0 0 0 1.2074 -2.1908 -0.2029 C 0 0 0 0 0 0 2.2002 -1.1995 -0.2080 C 0 0 0 0 0 0 1.8706 0.1875 -0.2432 C 0 0 0 0 0 0 3.0349 1.1396 -0.3451 C 0 0 0 0 0 0 4.2701 0.6822 -0.0550 C 0 0 0 0 0 0 4.5737 -0.7592 0.3068 C 0 0 0 0 0 0 3.4818 -1.6087 -0.1368 N 0 0 0 0 0 0 5.8601 -1.2100 -0.4004 C 0 0 0 0 0 0 4.7402 -0.8804 1.8290 C 0 0 0 0 0 0 2.9299 2.5097 -1.0055 C 0 0 0 0 0 0 -1.9316 -0.0846 0.0945 C 0 0 0 0 0 0 -3.0211 -0.9331 -0.2137 C 0 0 0 0 0 0 -4.3452 -0.5224 0.0319 C 0 0 0 0 0 0 -4.5992 0.7423 0.5920 C 0 0 0 0 0 0 -3.5259 1.6011 0.8906 C 0 0 0 0 0 0 -2.2035 1.1965 0.6258 C 0 0 0 0 0 0 -1.1763 2.0636 0.9027 O 0 0 0 0 0 0 -5.6573 -1.5748 -0.3487 Cl 0 0 0 0 0 0 -1.2258 2.1121 -1.7759 H 0 0 0 0 0 0 -0.7197 3.6650 -1.1258 H 0 0 0 0 0 0 0.4188 2.6476 -1.9934 H 0 0 0 0 0 0 0.7141 2.5432 0.5946 H 0 0 0 0 0 0 -0.8800 -2.6183 -0.1186 H 0 0 0 0 0 0 1.4760 -3.2368 -0.1974 H 0 0 0 0 0 0 5.1294 1.3238 -0.1881 H 0 0 0 0 0 0 3.6431 -2.6039 -0.0915 H 0 0 0 0 0 0 6.7145 -0.6023 -0.1001 H 0 0 0 0 0 0 6.1022 -2.2477 -0.1687 H 0 0 0 0 0 0 5.7653 -1.1287 -1.4842 H 0 0 0 0 0 0 3.8348 -0.5706 2.3529 H 0 0 0 0 0 0 4.9570 -1.9063 2.1278 H 0 0 0 0 0 0 5.5563 -0.2537 2.1904 H 0 0 0 0 0 0 2.3085 3.2241 -0.4774 H 0 0 0 0 0 0 3.9104 2.9822 -1.0715 H 0 0 0 0 0 0 2.5780 2.3984 -2.0300 H 0 0 0 0 0 0 -2.8592 -1.9092 -0.6429 H 0 0 0 0 0 0 -5.6149 1.0540 0.7859 H 0 0 0 0 0 0 -3.7138 2.5778 1.3114 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 22 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 23 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 M END > ZINC03831982 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_22_3_1_27 > 11.5208 > 0.000149825 > 1 $$$$ ZINC03831986 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.5666 2.3162 -1.4345 C 0 0 0 0 0 0 0.4874 1.8737 0.0368 C 0 0 1 0 0 0 -0.1260 0.4751 0.1806 C 0 0 0 0 0 0 0.8154 -0.5923 0.2178 C 0 0 0 0 0 0 0.3576 -1.9197 0.3283 C 0 0 0 0 0 0 -1.0098 -2.2004 0.3360 C 0 0 0 0 0 0 -1.9444 -1.1604 0.2395 C 0 0 0 0 0 0 -1.5428 0.2091 0.1898 C 0 0 0 0 0 0 -2.6675 1.2180 0.1128 C 0 0 0 0 0 0 -3.9261 0.7861 -0.1076 C 0 0 0 0 0 0 -4.3269 -0.6677 -0.2474 C 0 0 0 0 0 0 -3.2398 -1.5246 0.1821 N 0 0 0 0 0 0 -4.6577 -0.9623 -1.7177 C 0 0 0 0 0 0 -5.5514 -0.9502 0.6350 C 0 0 0 0 0 0 -2.4848 2.7067 0.3707 C 0 0 0 0 0 0 2.2637 -0.2969 0.1489 C 0 0 0 0 0 0 3.2476 -1.2771 -0.1297 C 0 0 0 0 0 0 4.6151 -0.9453 -0.1504 C 0 0 0 0 0 0 5.0246 0.3738 0.1075 C 0 0 0 0 0 0 4.0594 1.3616 0.3713 C 0 0 0 0 0 0 2.6906 1.0304 0.3731 C 0 0 0 0 0 0 1.7798 2.0208 0.6246 O 0 0 0 0 0 0 5.5375 -1.8991 -0.4164 F 0 0 0 0 0 0 1.2221 1.6618 -2.0094 H 0 0 0 0 0 0 -0.4119 2.2945 -1.9132 H 0 0 0 0 0 0 0.9568 3.3307 -1.5143 H 0 0 0 0 0 0 -0.0664 2.5923 0.6220 H 0 0 0 0 0 0 1.0432 -2.7488 0.3993 H 0 0 0 0 0 0 -1.3357 -3.2284 0.3954 H 0 0 0 0 0 0 -4.7409 1.4950 -0.1406 H 0 0 0 0 0 0 -3.4428 -2.5118 0.2328 H 0 0 0 0 0 0 -4.9540 -2.0019 -1.8613 H 0 0 0 0 0 0 -5.4763 -0.3362 -2.0745 H 0 0 0 0 0 0 -3.7977 -0.7741 -2.3620 H 0 0 0 0 0 0 -5.3376 -0.7452 1.6851 H 0 0 0 0 0 0 -6.4021 -0.3311 0.3477 H 0 0 0 0 0 0 -5.8673 -1.9913 0.5614 H 0 0 0 0 0 0 -1.8738 3.1832 -0.3923 H 0 0 0 0 0 0 -3.4401 3.2321 0.3525 H 0 0 0 0 0 0 -2.0636 2.8756 1.3619 H 0 0 0 0 0 0 2.9781 -2.2997 -0.3376 H 0 0 0 0 0 0 6.0749 0.6242 0.0968 H 0 0 0 0 0 0 4.3649 2.3794 0.5635 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 22 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 23 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 M END > ZINC03831986 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_22_3_1_27 > 9.6364 > 0.00014603 > 1 $$$$ ZINC03831990 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.6796 -2.5110 -1.2373 C 0 0 0 0 0 0 -2.1962 -1.1781 -0.7157 C 0 0 0 0 0 0 -3.5294 -1.0649 -0.5456 C 0 0 0 0 0 0 -4.2452 0.2121 -0.1580 C 0 0 0 0 0 0 -3.3449 1.3414 -0.2773 N 0 0 0 0 0 0 -2.0002 1.2641 -0.2751 C 0 0 0 0 0 0 -1.3144 0.0269 -0.4716 C 0 0 0 0 0 0 0.1241 0.0555 -0.3792 C 0 0 0 0 0 0 0.8114 1.2690 -0.0923 C 0 0 0 0 0 0 0.0831 2.4676 0.0343 C 0 0 0 0 0 0 -1.3100 2.4641 -0.0551 C 0 0 0 0 0 0 2.2834 1.2612 0.0605 C 0 0 0 0 0 0 3.0131 2.3204 0.6545 C 0 0 0 0 0 0 4.4179 2.2709 0.7467 C 0 0 0 0 0 0 5.1174 1.1591 0.2449 C 0 0 0 0 0 0 4.4053 0.0939 -0.3342 C 0 0 0 0 0 0 3.0001 0.1389 -0.4084 C 0 0 0 0 0 0 2.3396 -0.9216 -0.9681 O 0 0 0 0 0 0 1.0228 -1.1838 -0.4821 C 0 0 1 0 0 0 1.1210 -1.9330 0.8642 C 0 0 0 0 0 0 1.7510 -3.3048 0.7221 C 0 0 0 0 0 0 2.8391 -3.7121 1.3936 C 0 0 0 0 0 0 -5.4398 0.4362 -1.0963 C 0 0 0 0 0 0 -4.7300 0.0991 1.2946 C 0 0 0 0 0 0 -1.0187 -2.9987 -0.5250 H 0 0 0 0 0 0 -2.4960 -3.2128 -1.4100 H 0 0 0 0 0 0 -1.1825 -2.3812 -2.1988 H 0 0 0 0 0 0 -4.1707 -1.9130 -0.7380 H 0 0 0 0 0 0 -3.7531 2.2543 -0.1421 H 0 0 0 0 0 0 0.5771 3.4096 0.2099 H 0 0 0 0 0 0 -1.8474 3.3926 0.0692 H 0 0 0 0 0 0 2.5098 3.1859 1.0550 H 0 0 0 0 0 0 4.9587 3.0888 1.2006 H 0 0 0 0 0 0 6.1951 1.1192 0.3083 H 0 0 0 0 0 0 4.9324 -0.7686 -0.7144 H 0 0 0 0 0 0 0.6598 -1.8356 -1.2626 H 0 0 0 0 0 0 0.1232 -2.0760 1.2794 H 0 0 0 0 0 0 1.6679 -1.3362 1.5951 H 0 0 0 0 0 0 1.2741 -3.9809 0.0269 H 0 0 0 0 0 0 3.3430 -3.0616 2.0940 H 0 0 0 0 0 0 3.2435 -4.7035 1.2500 H 0 0 0 0 0 0 -6.1522 -0.3876 -1.0395 H 0 0 0 0 0 0 -5.9793 1.3506 -0.8475 H 0 0 0 0 0 0 -5.1163 0.5178 -2.1351 H 0 0 0 0 0 0 -3.8946 -0.0543 1.9794 H 0 0 0 0 0 0 -5.2544 1.0003 1.6135 H 0 0 0 0 0 0 -5.4144 -0.7405 1.4215 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 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 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 22 2 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03831990 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 19_S_18_8_20_36 > 19.8877 > 0.000149869 > 1 $$$$ ZINC03831944 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.3279 -1.5938 0.3879 C 0 0 0 0 0 0 -4.3620 -0.7496 -0.4240 C 0 0 0 0 0 0 -3.0476 -0.9454 -0.6712 C 0 0 0 0 0 0 -2.2477 -2.0911 -0.2530 C 0 0 0 0 0 0 -2.7907 -3.3266 -0.1944 C 0 0 0 0 0 0 -0.8063 -1.8809 -0.0131 C 0 0 0 0 0 0 -0.0431 -2.8464 0.6792 C 0 0 0 0 0 0 1.3162 -2.6381 0.9245 C 0 0 0 0 0 0 1.9484 -1.4898 0.4312 C 0 0 0 0 0 0 1.2435 -0.5329 -0.3555 C 0 0 0 0 0 0 -0.1793 -0.7007 -0.4943 C 0 0 0 0 0 0 -1.0850 0.4006 -1.0738 C 0 0 1 0 0 0 -2.4510 0.0812 -1.3443 O 0 0 0 0 0 0 -1.0727 1.6906 -0.2495 C 0 0 0 0 0 0 -0.7381 1.7005 1.1253 C 0 0 0 0 0 0 -0.7453 2.9066 1.8528 C 0 0 0 0 0 0 -1.0988 4.1119 1.2173 C 0 0 0 0 0 0 -1.4518 4.1089 -0.1453 C 0 0 0 0 0 0 -1.4431 2.9025 -0.8721 C 0 0 0 0 0 0 2.0788 0.5855 -0.9239 C 0 0 0 0 0 0 3.3046 0.8117 -0.4108 C 0 0 0 0 0 0 3.9333 -0.0362 0.6771 C 0 0 0 0 0 0 3.2438 -1.3121 0.7569 N 0 0 0 0 0 0 3.8191 0.6973 2.0218 C 0 0 0 0 0 0 5.4088 -0.2977 0.3420 C 0 0 0 0 0 0 1.6782 1.3526 -2.1760 C 0 0 0 0 0 0 -4.8193 -2.2186 1.1209 H 0 0 0 0 0 0 -6.0004 -0.9393 0.9425 H 0 0 0 0 0 0 -5.9316 -2.2217 -0.2674 H 0 0 0 0 0 0 -4.8066 0.1456 -0.8351 H 0 0 0 0 0 0 -2.2238 -4.2100 0.0477 H 0 0 0 0 0 0 -3.8238 -3.4996 -0.4499 H 0 0 0 0 0 0 -0.4902 -3.7385 1.0870 H 0 0 0 0 0 0 1.8673 -3.3645 1.5031 H 0 0 0 0 0 0 -0.7234 0.6130 -2.0744 H 0 0 0 0 0 0 -0.4742 0.7853 1.6346 H 0 0 0 0 0 0 -0.4827 2.9047 2.9007 H 0 0 0 0 0 0 -1.1063 5.0363 1.7764 H 0 0 0 0 0 0 -1.7329 5.0310 -0.6331 H 0 0 0 0 0 0 -1.7229 2.9034 -1.9156 H 0 0 0 0 0 0 3.9354 1.5784 -0.8370 H 0 0 0 0 0 0 3.6771 -2.0216 1.3288 H 0 0 0 0 0 0 4.2561 0.1159 2.8341 H 0 0 0 0 0 0 4.3314 1.6596 1.9938 H 0 0 0 0 0 0 2.7767 0.8911 2.2796 H 0 0 0 0 0 0 5.5118 -0.8156 -0.6128 H 0 0 0 0 0 0 5.9728 0.6331 0.2718 H 0 0 0 0 0 0 5.8899 -0.9127 1.1032 H 0 0 0 0 0 0 2.5131 1.9406 -2.5580 H 0 0 0 0 0 0 1.3859 0.6649 -2.9698 H 0 0 0 0 0 0 0.8831 2.0670 -1.9890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 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 26 51 1 0 0 0 M END > ZINC03831944 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 12_S_13_11_14_35 > 28.6221 > 9.36321e-05 > 1 $$$$ ZINC04628814 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.4195 -0.4836 2.3995 C 0 0 0 0 0 0 -2.5635 0.5796 1.3208 C 0 0 0 0 0 0 -3.7721 1.1652 1.1996 C 0 0 0 0 0 0 -4.0908 2.3069 0.2577 C 0 0 0 0 0 0 -2.8694 2.8449 -0.3065 N 0 0 0 0 0 0 -1.6820 2.2107 -0.3425 C 0 0 0 0 0 0 -1.4223 1.0460 0.4442 C 0 0 0 0 0 0 -0.1328 0.4202 0.2807 C 0 0 0 0 0 0 0.8139 0.9596 -0.6289 C 0 0 0 0 0 0 0.5165 2.1213 -1.3653 C 0 0 0 0 0 0 -0.7229 2.7454 -1.2155 C 0 0 0 0 0 0 2.1067 0.2760 -0.7971 C 0 0 0 0 0 0 2.7836 0.3318 -1.9624 C 0 0 0 0 0 0 2.5851 -0.4973 0.3426 C 0 0 0 0 0 0 3.8746 -0.6348 0.7207 C 0 0 0 0 0 0 5.1204 -0.0138 0.1186 C 0 0 0 0 0 0 6.0294 0.3458 1.1454 O 0 0 0 0 0 0 7.2229 0.9226 0.6439 C 0 0 0 0 0 0 1.6776 -1.0697 1.1931 O 0 0 0 0 0 0 0.2799 -0.9153 0.9267 C 0 0 2 0 0 0 -0.2630 -2.1634 0.2249 C 0 0 0 0 0 0 0.0912 -3.4308 0.7360 C 0 0 0 0 0 0 -0.3960 -4.6093 0.1383 C 0 0 0 0 0 0 -1.2486 -4.5306 -0.9786 C 0 0 0 0 0 0 -1.6116 -3.2729 -1.4956 C 0 0 0 0 0 0 -1.1230 -2.0947 -0.8976 C 0 0 0 0 0 0 -4.9874 1.7892 -0.8763 C 0 0 0 0 0 0 -4.8086 3.4233 1.0296 C 0 0 0 0 0 0 -1.6723 -0.1888 3.1363 H 0 0 0 0 0 0 -3.3506 -0.6194 2.9502 H 0 0 0 0 0 0 -2.1837 -1.4581 1.9764 H 0 0 0 0 0 0 -4.5890 0.8482 1.8321 H 0 0 0 0 0 0 -2.9679 3.6709 -0.8777 H 0 0 0 0 0 0 1.2370 2.5550 -2.0415 H 0 0 0 0 0 0 -0.9381 3.6327 -1.7924 H 0 0 0 0 0 0 3.7037 -0.2117 -2.1086 H 0 0 0 0 0 0 2.4109 0.8751 -2.8167 H 0 0 0 0 0 0 4.0706 -1.2366 1.5959 H 0 0 0 0 0 0 5.5845 -0.7395 -0.5508 H 0 0 0 0 0 0 4.8714 0.8771 -0.4573 H 0 0 0 0 0 0 7.0166 1.8382 0.0879 H 0 0 0 0 0 0 7.8834 1.1758 1.4732 H 0 0 0 0 0 0 7.7540 0.2283 -0.0085 H 0 0 0 0 0 0 -0.0715 -0.9299 1.9470 H 0 0 0 0 0 0 0.7469 -3.4963 1.5925 H 0 0 0 0 0 0 -0.1143 -5.5729 0.5375 H 0 0 0 0 0 0 -1.6232 -5.4338 -1.4384 H 0 0 0 0 0 0 -2.2663 -3.2098 -2.3526 H 0 0 0 0 0 0 -1.4191 -1.1443 -1.3157 H 0 0 0 0 0 0 -5.9212 1.3794 -0.4896 H 0 0 0 0 0 0 -5.2441 2.5827 -1.5787 H 0 0 0 0 0 0 -4.4928 0.9976 -1.4411 H 0 0 0 0 0 0 -4.1875 3.8044 1.8416 H 0 0 0 0 0 0 -5.0548 4.2651 0.3815 H 0 0 0 0 0 0 -5.7409 3.0683 1.4703 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 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 50 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 28 55 1 0 0 0 M END > ZINC04628814 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 20_R_19_8_21_44 > 24.3479 > 5.61305e-05 > 1 $$$$ ZINC03831934 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.5170 -1.9593 -1.9656 C 0 0 0 0 0 0 3.4965 -0.8523 -2.1605 C 0 0 0 0 0 0 2.4446 -0.5195 -1.3814 C 0 0 0 0 0 0 2.0674 -1.1739 -0.1309 C 0 0 0 0 0 0 2.9983 -1.5963 0.7527 C 0 0 0 0 0 0 2.7018 -2.1535 1.9680 O 0 0 0 0 0 0 3.8404 -2.5087 2.7348 C 0 0 0 0 0 0 0.6170 -1.2907 0.1098 C 0 0 0 0 0 0 0.0698 -2.3866 0.8036 C 0 0 0 0 0 0 -1.3164 -2.5079 0.9407 C 0 0 0 0 0 0 -2.1649 -1.5133 0.4295 C 0 0 0 0 0 0 -1.6496 -0.3361 -0.1911 C 0 0 0 0 0 0 -0.2302 -0.2772 -0.4062 C 0 0 0 0 0 0 0.4841 0.8580 -1.1531 C 0 0 2 0 0 0 1.6338 0.4561 -1.9026 O 0 0 0 0 0 0 0.8338 2.0753 -0.2965 C 0 0 0 0 0 0 0.9313 2.0012 1.1129 C 0 0 0 0 0 0 1.2534 3.1473 1.8656 C 0 0 0 0 0 0 1.4857 4.3752 1.2175 C 0 0 0 0 0 0 1.3998 4.4554 -0.1853 C 0 0 0 0 0 0 1.0776 3.3089 -0.9373 C 0 0 0 0 0 0 -2.6693 0.7061 -0.5757 C 0 0 0 0 0 0 -3.9718 0.3591 -0.6117 C 0 0 0 0 0 0 -4.4971 -1.0115 -0.2307 C 0 0 0 0 0 0 -3.4913 -1.7246 0.5360 N 0 0 0 0 0 0 -4.8295 -1.8015 -1.5050 C 0 0 0 0 0 0 -5.7547 -0.8587 0.6371 C 0 0 0 0 0 0 -2.3258 2.1812 -0.7436 C 0 0 0 0 0 0 4.1485 -2.7601 -1.3259 H 0 0 0 0 0 0 4.7520 -2.4075 -2.9310 H 0 0 0 0 0 0 5.4393 -1.5580 -1.5456 H 0 0 0 0 0 0 3.6471 -0.2675 -3.0567 H 0 0 0 0 0 0 4.0595 -1.4662 0.5932 H 0 0 0 0 0 0 4.4586 -3.2394 2.2109 H 0 0 0 0 0 0 4.4487 -1.6335 2.9682 H 0 0 0 0 0 0 3.5209 -2.9545 3.6767 H 0 0 0 0 0 0 0.7022 -3.1746 1.1830 H 0 0 0 0 0 0 -1.7229 -3.3812 1.4284 H 0 0 0 0 0 0 -0.1774 1.1653 -1.9553 H 0 0 0 0 0 0 0.7619 1.0681 1.6300 H 0 0 0 0 0 0 1.3233 3.0819 2.9417 H 0 0 0 0 0 0 1.7336 5.2536 1.7958 H 0 0 0 0 0 0 1.5833 5.3952 -0.6854 H 0 0 0 0 0 0 1.0184 3.3729 -2.0142 H 0 0 0 0 0 0 -4.7221 1.1033 -0.8371 H 0 0 0 0 0 0 -3.7857 -2.5849 0.9737 H 0 0 0 0 0 0 -5.2108 -2.7961 -1.2717 H 0 0 0 0 0 0 -5.5859 -1.2918 -2.1028 H 0 0 0 0 0 0 -3.9470 -1.9278 -2.1339 H 0 0 0 0 0 0 -5.5409 -0.2968 1.5475 H 0 0 0 0 0 0 -6.5455 -0.3295 0.1041 H 0 0 0 0 0 0 -6.1559 -1.8277 0.9355 H 0 0 0 0 0 0 -3.2315 2.7844 -0.8097 H 0 0 0 0 0 0 -1.7794 2.5462 0.1253 H 0 0 0 0 0 0 -1.7737 2.4002 -1.6520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 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 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC03831934 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_15_13_16_39 > 33.3309 > 8.61523e-05 > 1 $$$$ ZINC03831933 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.5061 -5.5458 0.7566 C 0 0 0 0 0 0 1.0778 -4.3054 1.5201 C 0 0 0 0 0 0 0.8883 -3.0491 1.0620 C 0 0 0 0 0 0 1.0478 -2.6120 -0.3229 C 0 0 0 0 0 0 0.6607 -3.3906 -1.3570 C 0 0 0 0 0 0 0.7249 -3.0058 -2.6696 O 0 0 0 0 0 0 0.2386 -3.9762 -3.5817 C 0 0 0 0 0 0 1.6072 -1.2589 -0.4993 C 0 0 0 0 0 0 2.4279 -0.9364 -1.5967 C 0 0 0 0 0 0 3.0081 0.3325 -1.6890 C 0 0 0 0 0 0 2.7350 1.3048 -0.7142 C 0 0 0 0 0 0 1.8287 1.0545 0.3592 C 0 0 0 0 0 0 1.3211 -0.2832 0.4893 C 0 0 0 0 0 0 0.4267 -0.7593 1.6425 C 0 0 2 0 0 0 0.6226 -2.1202 2.0354 O 0 0 0 0 0 0 -1.0664 -0.4940 1.4540 C 0 0 0 0 0 0 -1.9023 -0.4809 2.5888 C 0 0 0 0 0 0 -3.2798 -0.2297 2.4533 C 0 0 0 0 0 0 -3.8341 0.0040 1.1807 C 0 0 0 0 0 0 -3.0124 -0.0184 0.0268 C 0 0 0 0 0 0 -1.6345 -0.2701 0.1788 C 0 0 0 0 0 0 -3.4608 0.1961 -1.2592 O 0 0 0 0 0 0 -4.8484 0.4022 -1.4897 C 0 0 0 0 0 0 -5.4601 2.0580 -1.0622 S 0 0 0 0 0 0 -4.4695 3.0415 -2.2174 C 0 0 0 0 0 0 1.5285 2.2293 1.2555 C 0 0 0 0 0 0 2.3340 3.3094 1.2032 C 0 0 0 0 0 0 3.5048 3.4507 0.2498 C 0 0 0 0 0 0 3.3788 2.4833 -0.8256 N 0 0 0 0 0 0 3.5062 4.8602 -0.3596 C 0 0 0 0 0 0 4.8150 3.2055 1.0125 C 0 0 0 0 0 0 0.2515 2.3391 2.0797 C 0 0 0 0 0 0 2.0382 -5.3078 -0.1634 H 0 0 0 0 0 0 2.1870 -6.1323 1.3737 H 0 0 0 0 0 0 0.6416 -6.1671 0.5227 H 0 0 0 0 0 0 0.9153 -4.4723 2.5754 H 0 0 0 0 0 0 0.2073 -4.3625 -1.2216 H 0 0 0 0 0 0 0.8078 -4.9046 -3.5134 H 0 0 0 0 0 0 -0.8155 -4.1937 -3.4028 H 0 0 0 0 0 0 0.3339 -3.5993 -4.6001 H 0 0 0 0 0 0 2.6695 -1.6759 -2.3447 H 0 0 0 0 0 0 3.6781 0.5468 -2.5081 H 0 0 0 0 0 0 0.7701 -0.2439 2.5327 H 0 0 0 0 0 0 -1.4817 -0.6627 3.5674 H 0 0 0 0 0 0 -3.9137 -0.2133 3.3277 H 0 0 0 0 0 0 -4.8925 0.2051 1.1184 H 0 0 0 0 0 0 -1.0162 -0.2866 -0.7063 H 0 0 0 0 0 0 -5.0274 0.2503 -2.5542 H 0 0 0 0 0 0 -5.4451 -0.3581 -0.9845 H 0 0 0 0 0 0 -4.6985 4.1009 -2.1042 H 0 0 0 0 0 0 -3.4065 2.8948 -2.0226 H 0 0 0 0 0 0 -4.6772 2.7489 -3.2466 H 0 0 0 0 0 0 2.1072 4.1808 1.8005 H 0 0 0 0 0 0 4.0163 2.5867 -1.6008 H 0 0 0 0 0 0 3.6020 5.6274 0.4096 H 0 0 0 0 0 0 4.3334 4.9943 -1.0574 H 0 0 0 0 0 0 2.5814 5.0563 -0.9042 H 0 0 0 0 0 0 4.8380 2.2057 1.4486 H 0 0 0 0 0 0 5.6825 3.2979 0.3585 H 0 0 0 0 0 0 4.9404 3.9196 1.8272 H 0 0 0 0 0 0 0.2319 1.6833 2.9444 H 0 0 0 0 0 0 0.1367 3.3451 2.4839 H 0 0 0 0 0 0 -0.6221 2.1610 1.4534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 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 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 M END > ZINC03831933 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_15_13_16_43 > 28.4016 > 7.473e-05 > 1 $$$$ ZINC03831973 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 2.0139 -2.0823 -0.0839 C 0 0 0 0 0 0 2.1422 -0.7094 -0.7767 C 0 0 1 0 0 0 1.3085 0.4059 -0.1185 C 0 0 0 0 0 0 1.9636 1.4335 0.6118 C 0 0 0 0 0 0 1.2238 2.4674 1.2096 C 0 0 0 0 0 0 -0.1714 2.5116 1.0724 C 0 0 0 0 0 0 -0.8523 1.5185 0.3380 C 0 0 0 0 0 0 -0.1108 0.4637 -0.2505 C 0 0 0 0 0 0 -0.9296 -0.5978 -0.9966 C 0 0 2 0 0 0 -2.0354 -0.0225 -1.6923 O 0 0 0 0 0 0 -2.8533 0.7755 -0.9280 C 0 0 0 0 0 0 -2.3143 1.5581 0.1219 C 0 0 0 0 0 0 -3.1952 2.3478 0.8979 C 0 0 0 0 0 0 -4.5753 2.3753 0.6166 C 0 0 0 0 0 0 -5.0929 1.6157 -0.4484 C 0 0 0 0 0 0 -4.2296 0.8184 -1.2215 C 0 0 0 0 0 0 -1.4074 -1.7630 -0.1236 C 0 0 0 0 0 0 -2.0209 -2.8664 -0.7545 C 0 0 0 0 0 0 -2.4667 -3.9689 0.0000 C 0 0 0 0 0 0 -2.3022 -3.9770 1.3978 C 0 0 0 0 0 0 -1.6942 -2.8812 2.0386 C 0 0 0 0 0 0 -1.2491 -1.7787 1.2833 C 0 0 0 0 0 0 3.3058 1.4740 0.7233 N 0 0 0 0 0 0 4.2608 0.5126 0.1849 C 0 0 0 0 0 0 3.6192 -0.3271 -0.9426 C 0 0 0 0 0 0 4.2676 -0.7299 -1.9083 O 0 0 0 0 0 0 4.7341 -0.4173 1.3176 C 0 0 0 0 0 0 5.4755 1.2874 -0.3647 C 0 0 0 0 0 0 1.0706 -2.5674 -0.3182 H 0 0 0 0 0 0 2.7953 -2.7695 -0.4120 H 0 0 0 0 0 0 2.0796 -1.9947 0.9999 H 0 0 0 0 0 0 1.7902 -0.8133 -1.8016 H 0 0 0 0 0 0 1.7228 3.2516 1.7599 H 0 0 0 0 0 0 -0.7050 3.3372 1.5163 H 0 0 0 0 0 0 -0.3117 -1.0286 -1.7817 H 0 0 0 0 0 0 -2.8262 2.9408 1.7198 H 0 0 0 0 0 0 -5.2366 2.9837 1.2165 H 0 0 0 0 0 0 -6.1500 1.6393 -0.6697 H 0 0 0 0 0 0 -4.6217 0.2262 -2.0351 H 0 0 0 0 0 0 -2.1542 -2.8618 -1.8269 H 0 0 0 0 0 0 -2.9371 -4.8066 -0.4942 H 0 0 0 0 0 0 -2.6453 -4.8214 1.9782 H 0 0 0 0 0 0 -1.5705 -2.8841 3.1118 H 0 0 0 0 0 0 -0.7880 -0.9502 1.7998 H 0 0 0 0 0 0 3.7012 2.2437 1.2422 H 0 0 0 0 0 0 5.3860 -1.2058 0.9383 H 0 0 0 0 0 0 5.2957 0.1327 2.0730 H 0 0 0 0 0 0 3.8995 -0.8963 1.8281 H 0 0 0 0 0 0 5.1887 1.9420 -1.1892 H 0 0 0 0 0 0 5.9393 1.9076 0.4023 H 0 0 0 0 0 0 6.2443 0.6109 -0.7417 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 25 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03831973 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_25_3_1_32 > 9_R_10_8_17_35 > 40.8601 > 6.00309e-05 > 1 $$$$ ZINC03831989 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 2.0802 -1.8921 0.0235 C 0 0 0 0 0 0 2.0431 -0.6361 0.9158 C 0 0 2 0 0 0 1.2928 0.5235 0.2479 C 0 0 0 0 0 0 2.0252 1.4188 -0.5690 C 0 0 0 0 0 0 1.3682 2.4422 -1.2708 C 0 0 0 0 0 0 -0.0219 2.5971 -1.1507 C 0 0 0 0 0 0 -0.7759 1.7393 -0.3197 C 0 0 0 0 0 0 -0.1114 0.7122 0.3959 C 0 0 0 0 0 0 -0.9749 -0.1803 1.2963 C 0 0 1 0 0 0 -2.1190 0.4900 1.8236 O 0 0 0 0 0 0 -2.8589 1.2308 0.9350 C 0 0 0 0 0 0 -2.2382 1.8790 -0.1595 C 0 0 0 0 0 0 -3.0475 2.6245 -1.0496 C 0 0 0 0 0 0 -4.4352 2.7409 -0.8386 C 0 0 0 0 0 0 -5.0339 2.1145 0.2692 C 0 0 0 0 0 0 -4.2431 1.3626 1.1564 C 0 0 0 0 0 0 -1.3673 -1.5079 0.6540 C 0 0 0 0 0 0 -1.3582 -2.6849 1.4344 C 0 0 0 0 0 0 -1.7132 -3.9226 0.8627 C 0 0 0 0 0 0 -2.0854 -3.9896 -0.4937 C 0 0 0 0 0 0 -2.1065 -2.8199 -1.2755 C 0 0 0 0 0 0 -1.7513 -1.5842 -0.7044 C 0 0 0 0 0 0 -2.4667 -2.8846 -2.5784 F 0 0 0 0 0 0 3.3643 1.3130 -0.6667 N 0 0 0 0 0 0 4.2420 0.6943 0.3273 C 0 0 0 0 0 0 3.4670 -0.2223 1.3061 C 0 0 0 0 0 0 3.9819 -0.6458 2.3405 O 0 0 0 0 0 0 4.9348 1.8121 1.1309 C 0 0 0 0 0 0 5.3092 -0.1412 -0.4024 C 0 0 0 0 0 0 2.6465 -2.6950 0.4971 H 0 0 0 0 0 0 1.0830 -2.2754 -0.1790 H 0 0 0 0 0 0 2.5452 -1.6789 -0.9394 H 0 0 0 0 0 0 1.5598 -0.8938 1.8540 H 0 0 0 0 0 0 1.9246 3.1244 -1.8966 H 0 0 0 0 0 0 -0.4943 3.4020 -1.6913 H 0 0 0 0 0 0 -0.3943 -0.4024 2.1892 H 0 0 0 0 0 0 -2.6186 3.1130 -1.9104 H 0 0 0 0 0 0 -5.0402 3.3139 -1.5265 H 0 0 0 0 0 0 -6.0972 2.2064 0.4371 H 0 0 0 0 0 0 -4.6975 0.8755 2.0066 H 0 0 0 0 0 0 -1.0794 -2.6400 2.4777 H 0 0 0 0 0 0 -1.7031 -4.8198 1.4646 H 0 0 0 0 0 0 -2.3598 -4.9348 -0.9383 H 0 0 0 0 0 0 -1.7777 -0.6983 -1.3202 H 0 0 0 0 0 0 3.8180 1.9487 -1.3056 H 0 0 0 0 0 0 5.6312 1.4056 1.8663 H 0 0 0 0 0 0 5.5032 2.4793 0.4828 H 0 0 0 0 0 0 4.2089 2.4196 1.6734 H 0 0 0 0 0 0 4.8586 -0.9234 -1.0139 H 0 0 0 0 0 0 5.9203 0.4768 -1.0603 H 0 0 0 0 0 0 5.9834 -0.6286 0.3041 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 26 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03831989 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_26_3_1_33 > 9_S_10_8_17_36 > 35.56 > 6.57957e-05 > 1 $$$$ ZINC03831971 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 1.7230 -0.0462 -2.1229 C 0 0 0 0 0 0 1.7676 0.2982 -0.6190 C 0 0 2 0 0 0 0.4977 1.0305 -0.1341 C 0 0 0 0 0 0 0.5999 2.4030 0.2262 C 0 0 0 0 0 0 -0.5403 3.1395 0.5741 C 0 0 0 0 0 0 -1.8040 2.5433 0.5147 C 0 0 0 0 0 0 -1.9471 1.1853 0.1614 C 0 0 0 0 0 0 -0.7896 0.3939 -0.0716 C 0 0 0 0 0 0 -1.0291 -1.1172 -0.3227 C 0 0 2 0 0 0 -2.2810 -1.6103 0.1541 O 0 0 0 0 0 0 -3.3900 -0.8258 0.0009 C 0 0 0 0 0 0 -3.2851 0.5801 0.0119 C 0 0 0 0 0 0 -4.4691 1.3424 -0.1431 C 0 0 0 0 0 0 -5.7236 0.7154 -0.2738 C 0 0 0 0 0 0 -5.8136 -0.6874 -0.2516 C 0 0 0 0 0 0 -4.6445 -1.4558 -0.1113 C 0 0 0 0 0 0 0.0127 -2.0485 0.2782 C 0 0 0 0 0 0 0.3320 -1.9611 1.6514 C 0 0 0 0 0 0 1.2978 -2.8201 2.2115 C 0 0 0 0 0 0 1.9383 -3.7796 1.4031 C 0 0 0 0 0 0 1.6076 -3.8851 0.0391 C 0 0 0 0 0 0 0.6444 -3.0258 -0.5212 C 0 0 0 0 0 0 2.2161 -4.8131 -0.7354 F 0 0 0 0 0 0 1.7821 3.0473 0.2584 N 0 0 0 0 0 0 3.0561 2.5611 -0.2505 C 0 0 0 0 0 0 3.0771 1.0191 -0.2703 C 0 0 0 0 0 0 4.1109 0.3800 -0.0748 O 0 0 0 0 0 0 3.2716 3.1020 -1.6763 C 0 0 0 0 0 0 4.1813 3.0916 0.6607 C 0 0 0 0 0 0 1.5241 0.8353 -2.7305 H 0 0 0 0 0 0 2.6687 -0.4757 -2.4572 H 0 0 0 0 0 0 0.9491 -0.7740 -2.3519 H 0 0 0 0 0 0 1.8769 -0.6205 -0.0563 H 0 0 0 0 0 0 -0.4607 4.1796 0.8549 H 0 0 0 0 0 0 -2.6621 3.1516 0.7522 H 0 0 0 0 0 0 -1.0439 -1.2539 -1.4041 H 0 0 0 0 0 0 -4.4360 2.4199 -0.1742 H 0 0 0 0 0 0 -6.6171 1.3121 -0.3894 H 0 0 0 0 0 0 -6.7740 -1.1735 -0.3445 H 0 0 0 0 0 0 -4.7049 -2.5341 -0.0934 H 0 0 0 0 0 0 -0.1639 -1.2278 2.2722 H 0 0 0 0 0 0 1.5461 -2.7445 3.2602 H 0 0 0 0 0 0 2.6800 -4.4408 1.8262 H 0 0 0 0 0 0 0.3971 -3.1217 -1.5677 H 0 0 0 0 0 0 1.7685 4.0128 0.5510 H 0 0 0 0 0 0 3.3835 4.1864 -1.6757 H 0 0 0 0 0 0 4.1722 2.6831 -2.1284 H 0 0 0 0 0 0 2.4336 2.8697 -2.3324 H 0 0 0 0 0 0 4.0822 2.7089 1.6777 H 0 0 0 0 0 0 5.1653 2.7913 0.2970 H 0 0 0 0 0 0 4.1761 4.1802 0.7165 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 26 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03831971 > 6 > CORINA 3.44 0027 09.01.2008 > 0.95 > 2_R_26_3_1_33 > 9_R_10_8_17_36 > 40.2018 > 9.59359e-05 > 1 $$$$ ZINC03833825 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.6229 -4.1875 -1.1302 C 0 0 0 0 0 0 -1.5236 -3.1459 -0.9885 C 0 0 0 0 0 0 -0.9520 -2.6872 -1.9736 O 0 0 0 0 0 0 -1.1345 -2.6684 0.7146 S 0 0 0 0 0 0 0.0664 -1.3219 0.4225 C 0 0 2 0 0 0 1.4352 -2.0114 0.2260 C 0 0 0 0 0 0 2.5770 -1.0277 0.0725 C 0 0 0 0 0 0 3.3739 -1.0579 -1.0158 C 0 0 0 0 0 0 4.4203 -0.0587 -1.2320 C 0 0 0 0 0 0 5.3386 -0.2119 -2.0329 O 0 0 0 0 0 0 4.3198 1.2359 -0.4408 C 0 0 0 0 0 0 3.8999 0.9646 1.0154 C 0 0 0 0 0 0 2.7025 -0.0226 1.2232 C 0 0 1 0 0 0 1.3329 0.7189 1.3794 C 0 0 2 0 0 0 0.1113 -0.2388 1.5674 C 0 0 1 0 0 0 -1.1506 0.6439 1.9241 C 0 0 2 0 0 0 -2.5229 -0.0450 1.9819 C 0 0 0 0 0 0 -3.1932 0.2209 0.6223 C 0 0 0 0 0 0 -2.4139 1.3825 -0.0454 C 0 0 2 0 0 0 -1.4417 1.9033 1.0563 C 0 0 2 0 0 0 -0.1632 2.6118 0.5438 C 0 0 0 0 0 0 1.0234 1.6993 0.2242 C 0 0 0 0 0 0 -2.1812 2.9533 1.9350 C 0 0 0 0 0 0 -3.3199 2.4388 -0.7159 C 0 0 0 0 0 0 -3.5417 1.9185 -2.1279 C 0 0 0 0 0 0 -2.2875 1.1006 -2.3445 C 0 0 0 0 0 0 -1.8863 0.7438 -3.4472 O 0 0 0 0 0 0 -1.7101 0.8658 -1.1658 O 0 0 0 0 0 0 3.0342 -0.7775 2.5371 C 0 0 0 0 0 0 -3.5422 -3.8301 -0.6674 H 0 0 0 0 0 0 -2.8218 -4.3920 -2.1824 H 0 0 0 0 0 0 -2.3248 -5.1174 -0.6469 H 0 0 0 0 0 0 -0.1821 -0.8293 -0.5104 H 0 0 0 0 0 0 1.6493 -2.6753 1.0627 H 0 0 0 0 0 0 1.3979 -2.6567 -0.6524 H 0 0 0 0 0 0 3.2342 -1.7981 -1.7894 H 0 0 0 0 0 0 5.2829 1.7459 -0.4666 H 0 0 0 0 0 0 3.6136 1.8822 -0.9569 H 0 0 0 0 0 0 4.7928 0.5705 1.5038 H 0 0 0 0 0 0 3.7062 1.9083 1.5260 H 0 0 0 0 0 0 1.4143 1.3231 2.2847 H 0 0 0 0 0 0 0.2787 -0.8150 2.4756 H 0 0 0 0 0 0 -0.9335 0.9890 2.9364 H 0 0 0 0 0 0 -2.5020 -1.0873 2.2853 H 0 0 0 0 0 0 -3.1209 0.4363 2.7559 H 0 0 0 0 0 0 -3.1764 -0.6723 -0.0022 H 0 0 0 0 0 0 -4.2439 0.4692 0.7736 H 0 0 0 0 0 0 -0.3965 3.2279 -0.3253 H 0 0 0 0 0 0 0.1875 3.3107 1.3046 H 0 0 0 0 0 0 1.8635 2.3647 0.0487 H 0 0 0 0 0 0 0.8615 1.1692 -0.7139 H 0 0 0 0 0 0 -1.6209 3.1828 2.8420 H 0 0 0 0 0 0 -2.3142 3.8989 1.4091 H 0 0 0 0 0 0 -3.1728 2.6251 2.2451 H 0 0 0 0 0 0 -4.2528 2.6060 -0.1777 H 0 0 0 0 0 0 -2.8059 3.3980 -0.7857 H 0 0 0 0 0 0 -4.4101 1.2631 -2.1891 H 0 0 0 0 0 0 -3.6367 2.7163 -2.8642 H 0 0 0 0 0 0 3.9648 -1.3393 2.4446 H 0 0 0 0 0 0 3.1568 -0.0832 3.3693 H 0 0 0 0 0 0 2.2790 -1.4986 2.8409 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 M END > ZINC03833825 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_15_6_33 > 13_S_7_14_12_29 > 14_S_13_15_22_41 > 15_S_5_16_14_42 > 16_S_20_15_17_43 > 19_R_28_20_24_18 > 20_R_19_16_21_23 > 47.789 > 6.01608e-05 > 1 $$$$ ZINC03831985 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -1.7565 1.3197 1.8150 C 0 0 0 0 0 0 -2.1322 0.8777 0.3841 C 0 0 1 0 0 0 -1.5601 -0.5065 0.0117 C 0 0 0 0 0 0 -2.4512 -1.5922 -0.2097 C 0 0 0 0 0 0 -1.9600 -2.8862 -0.4408 C 0 0 0 0 0 0 -0.5814 -3.1324 -0.4078 C 0 0 0 0 0 0 0.3330 -2.0785 -0.2011 C 0 0 0 0 0 0 -0.1511 -0.7506 -0.0541 C 0 0 0 0 0 0 0.8991 0.3030 0.0439 C 0 0 0 0 0 0 0.8538 1.5208 -0.5382 C 0 0 0 0 0 0 1.8336 2.6200 -0.4340 C 0 0 0 0 0 0 2.7468 2.7450 0.6395 C 0 0 0 0 0 0 3.6750 3.8040 0.6738 C 0 0 0 0 0 0 3.7061 4.7497 -0.3674 C 0 0 0 0 0 0 2.8059 4.6341 -1.4423 C 0 0 0 0 0 0 1.8781 3.5749 -1.4737 C 0 0 0 0 0 0 2.0039 -0.0648 0.7663 O 0 0 0 0 0 0 2.5788 -1.2684 0.4385 C 0 0 0 0 0 0 1.7871 -2.3199 -0.0798 C 0 0 0 0 0 0 2.4233 -3.5312 -0.4423 C 0 0 0 0 0 0 3.8139 -3.6897 -0.2808 C 0 0 0 0 0 0 4.5879 -2.6380 0.2430 C 0 0 0 0 0 0 3.9686 -1.4263 0.5995 C 0 0 0 0 0 0 -3.7874 -1.4237 -0.1987 N 0 0 0 0 0 0 -4.5008 -0.2650 0.3188 C 0 0 0 0 0 0 -3.6448 1.0083 0.1559 C 0 0 0 0 0 0 -4.1470 2.1038 -0.0961 O 0 0 0 0 0 0 -5.8250 -0.1175 -0.4575 C 0 0 0 0 0 0 -4.8167 -0.4885 1.8096 C 0 0 0 0 0 0 -2.0390 0.5710 2.5538 H 0 0 0 0 0 0 -0.6857 1.4871 1.9186 H 0 0 0 0 0 0 -2.2495 2.2554 2.0825 H 0 0 0 0 0 0 -1.7368 1.6103 -0.3084 H 0 0 0 0 0 0 -2.6385 -3.7109 -0.6031 H 0 0 0 0 0 0 -0.2432 -4.1492 -0.5264 H 0 0 0 0 0 0 0.0156 1.7456 -1.1748 H 0 0 0 0 0 0 2.7376 2.0457 1.4611 H 0 0 0 0 0 0 4.3621 3.8906 1.5029 H 0 0 0 0 0 0 4.4183 5.5618 -0.3413 H 0 0 0 0 0 0 2.8273 5.3567 -2.2451 H 0 0 0 0 0 0 1.1986 3.4973 -2.3101 H 0 0 0 0 0 0 1.8596 -4.3526 -0.8553 H 0 0 0 0 0 0 4.2875 -4.6194 -0.5622 H 0 0 0 0 0 0 5.6549 -2.7567 0.3648 H 0 0 0 0 0 0 4.5575 -0.6098 0.9906 H 0 0 0 0 0 0 -4.3523 -2.2384 -0.3860 H 0 0 0 0 0 0 -6.4402 -1.0139 -0.3799 H 0 0 0 0 0 0 -6.4190 0.7161 -0.0793 H 0 0 0 0 0 0 -5.6452 0.0686 -1.5175 H 0 0 0 0 0 0 -3.9213 -0.7194 2.3859 H 0 0 0 0 0 0 -5.2777 0.3947 2.2548 H 0 0 0 0 0 0 -5.5078 -1.3202 1.9479 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 26 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03831985 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_26_3_1_33 > 46.802 > 5.6522e-05 > 1 $$$$ ZINC03831993 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 2.0991 1.9017 1.9831 C 0 0 0 0 0 0 2.1060 1.3035 0.5576 C 0 0 2 0 0 0 1.7858 -0.1982 0.5708 C 0 0 0 0 0 0 2.8689 -1.0818 0.8159 C 0 0 0 0 0 0 2.6655 -2.4653 0.8935 C 0 0 0 0 0 0 1.3896 -2.9923 0.6616 C 0 0 0 0 0 0 0.2991 -2.1480 0.3579 C 0 0 0 0 0 0 0.4781 -0.7348 0.3292 C 0 0 0 0 0 0 -0.7490 0.0673 0.0050 C 0 0 0 0 0 0 -1.0281 1.3313 0.3920 C 0 0 0 0 0 0 -2.2316 2.1265 0.0822 C 0 0 0 0 0 0 -2.1019 3.5301 -0.0057 C 0 0 0 0 0 0 -3.2117 4.3373 -0.3245 C 0 0 0 0 0 0 -4.4666 3.7456 -0.5622 C 0 0 0 0 0 0 -4.6087 2.3488 -0.4798 C 0 0 0 0 0 0 -3.4979 1.5450 -0.1617 C 0 0 0 0 0 0 -5.8154 1.7777 -0.7039 F 0 0 0 0 0 0 -1.6210 -0.5442 -0.8608 O 0 0 0 0 0 0 -1.9456 -1.8552 -0.6214 C 0 0 0 0 0 0 -1.0225 -2.7116 0.0157 C 0 0 0 0 0 0 -1.4114 -4.0461 0.2851 C 0 0 0 0 0 0 -2.6862 -4.5142 -0.0897 C 0 0 0 0 0 0 -3.5906 -3.6533 -0.7375 C 0 0 0 0 0 0 -3.2190 -2.3224 -1.0004 C 0 0 0 0 0 0 4.1248 -0.6058 0.9235 N 0 0 0 0 0 0 4.6090 0.5710 0.2017 C 0 0 0 0 0 0 3.4674 1.5732 -0.0955 C 0 0 0 0 0 0 3.6481 2.5732 -0.7895 O 0 0 0 0 0 0 5.6872 1.2690 1.0501 C 0 0 0 0 0 0 5.2285 0.1137 -1.1333 C 0 0 0 0 0 0 2.9028 1.4821 2.5892 H 0 0 0 0 0 0 2.2377 2.9831 1.9551 H 0 0 0 0 0 0 1.1746 1.6955 2.5192 H 0 0 0 0 0 0 1.3910 1.8186 -0.0786 H 0 0 0 0 0 0 3.4906 -3.1358 1.0844 H 0 0 0 0 0 0 1.2767 -4.0644 0.6773 H 0 0 0 0 0 0 -0.3662 1.8262 1.0741 H 0 0 0 0 0 0 -1.1419 3.9970 0.1645 H 0 0 0 0 0 0 -3.0994 5.4096 -0.3907 H 0 0 0 0 0 0 -5.3219 4.3576 -0.8078 H 0 0 0 0 0 0 -3.6423 0.4789 -0.0893 H 0 0 0 0 0 0 -0.7455 -4.7285 0.7890 H 0 0 0 0 0 0 -2.9704 -5.5352 0.1214 H 0 0 0 0 0 0 -4.5690 -4.0093 -1.0266 H 0 0 0 0 0 0 -3.9120 -1.6535 -1.4896 H 0 0 0 0 0 0 4.8347 -1.2850 1.1533 H 0 0 0 0 0 0 6.5330 0.6095 1.2445 H 0 0 0 0 0 0 6.0760 2.1561 0.5471 H 0 0 0 0 0 0 5.2929 1.5901 2.0148 H 0 0 0 0 0 0 4.4896 -0.3785 -1.7675 H 0 0 0 0 0 0 5.6291 0.9572 -1.6981 H 0 0 0 0 0 0 6.0471 -0.5886 -0.9761 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 27 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 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 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 27 28 2 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03831993 > 8 > CORINA 3.44 0027 09.01.2008 > 0.99 > 2_R_27_3_1_34 > 46.9752 > 6.97615e-05 > 1 $$$$ ZINC03831947 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -2.0864 -1.4468 2.0452 C 0 0 0 0 0 0 -2.1827 -0.9252 0.5858 C 0 0 1 0 0 0 -1.2508 0.3026 0.4280 C 0 0 0 0 0 0 0.2431 -0.0067 0.6497 C 0 0 1 0 0 0 0.7005 -1.3086 -0.0216 C 0 0 0 0 0 0 1.9195 -1.8683 0.2091 C 0 0 0 0 0 0 2.9274 -1.2959 1.2047 C 0 0 0 0 0 0 3.6793 -2.4125 1.9476 C 0 0 0 0 0 0 4.2120 -3.4700 0.9812 C 0 0 0 0 0 0 5.2438 -4.0749 1.2599 O 0 0 0 0 0 0 3.4417 -3.7377 -0.2451 C 0 0 0 0 0 0 2.3583 -3.0083 -0.5939 C 0 0 0 0 0 0 1.6229 -3.3127 -1.8809 C 0 0 0 0 0 0 0.1229 -3.2564 -1.6180 C 0 0 0 0 0 0 -0.3132 -1.8980 -1.0186 C 0 0 1 0 0 0 -1.7546 -2.0172 -0.4410 C 0 0 2 0 0 0 -2.8150 -2.0144 -1.5623 C 0 0 0 0 0 0 -3.6872 -0.7837 -1.3282 C 0 0 0 0 0 0 -3.6613 -0.5853 0.1886 C 0 0 2 0 0 0 -4.1838 0.7969 0.6517 C 0 0 0 0 0 0 -5.6567 1.0853 0.3023 C 0 0 0 0 0 0 -6.0989 2.4826 0.7493 C 0 0 0 0 0 0 -7.4469 2.6692 0.3780 O 0 0 0 0 0 0 -4.5351 -1.5592 0.7300 O 0 0 0 0 0 0 1.0818 1.2076 0.2629 C 0 0 0 0 0 0 1.4833 1.4186 -1.0725 C 0 0 0 0 0 0 2.2565 2.5441 -1.4155 C 0 0 0 0 0 0 2.6448 3.4881 -0.4352 C 0 0 0 0 0 0 2.2303 3.2701 0.9004 C 0 0 0 0 0 0 1.4562 2.1457 1.2455 C 0 0 0 0 0 0 3.3931 4.5733 -0.7666 N 0 0 0 0 0 0 4.0816 5.3942 0.2267 C 0 0 0 0 0 0 3.5856 5.0119 -2.1469 C 0 0 0 0 0 0 -1.0759 -1.7532 2.3095 H 0 0 0 0 0 0 -2.4040 -0.6870 2.7587 H 0 0 0 0 0 0 -2.7100 -2.3255 2.2112 H 0 0 0 0 0 0 -1.3757 0.7210 -0.5712 H 0 0 0 0 0 0 -1.5376 1.0936 1.1209 H 0 0 0 0 0 0 0.3707 -0.1536 1.7213 H 0 0 0 0 0 0 3.6316 -0.6686 0.6560 H 0 0 0 0 0 0 2.4607 -0.6540 1.9477 H 0 0 0 0 0 0 4.5073 -1.9988 2.5232 H 0 0 0 0 0 0 3.0131 -2.9080 2.6536 H 0 0 0 0 0 0 3.7798 -4.5554 -0.8633 H 0 0 0 0 0 0 1.9078 -2.5788 -2.6360 H 0 0 0 0 0 0 1.8998 -4.2951 -2.2662 H 0 0 0 0 0 0 -0.1283 -4.0654 -0.9301 H 0 0 0 0 0 0 -0.4263 -3.4602 -2.5377 H 0 0 0 0 0 0 -0.3304 -1.1721 -1.8327 H 0 0 0 0 0 0 -1.8374 -2.9788 0.0683 H 0 0 0 0 0 0 -2.3927 -2.0169 -2.5671 H 0 0 0 0 0 0 -3.4283 -2.9127 -1.4754 H 0 0 0 0 0 0 -4.6902 -0.9084 -1.7376 H 0 0 0 0 0 0 -3.2420 0.0775 -1.8277 H 0 0 0 0 0 0 -4.0509 0.8858 1.7307 H 0 0 0 0 0 0 -3.5787 1.5860 0.2053 H 0 0 0 0 0 0 -5.8069 0.9933 -0.7737 H 0 0 0 0 0 0 -6.3072 0.3475 0.7729 H 0 0 0 0 0 0 -6.0001 2.5919 1.8306 H 0 0 0 0 0 0 -5.4838 3.2531 0.2816 H 0 0 0 0 0 0 -7.7321 3.5247 0.6649 H 0 0 0 0 0 0 -5.4087 -1.3844 0.4160 H 0 0 0 0 0 0 1.2055 0.7165 -1.8442 H 0 0 0 0 0 0 2.5538 2.6602 -2.4460 H 0 0 0 0 0 0 2.4899 3.9670 1.6820 H 0 0 0 0 0 0 1.1521 2.0093 2.2727 H 0 0 0 0 0 0 4.5659 4.7686 0.9779 H 0 0 0 0 0 0 4.8602 6.0129 -0.2211 H 0 0 0 0 0 0 3.3754 6.0548 0.7312 H 0 0 0 0 0 0 2.6462 4.9745 -2.7001 H 0 0 0 0 0 0 3.9472 6.0393 -2.2038 H 0 0 0 0 0 0 4.3095 4.3718 -2.6527 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 16 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 39 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 65 1 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 67 1 0 0 0 32 68 1 0 0 0 32 69 1 0 0 0 33 70 1 0 0 0 33 71 1 0 0 0 33 72 1 0 0 0 M END > ZINC03831947 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_19_16_3_1 > 4_R_5_25_3_39 > 15_S_5_16_14_49 > 16_S_2_15_17_50 > 19_S_24_2_20_18 > 35.463 > 6.06265e-05 > 1 $$$$