51361581 -OEChem-04262412053D 68 71 0 1 0 0 0 0 0999 V2000 -0.1683 4.2536 0.9057 S 0 0 2 0 0 0 0 0 0 0 0 0 8.1653 -2.6062 -1.2222 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 -1.2660 -2.3284 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3964 -0.8053 -0.2632 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 -0.2935 -3.0888 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 4.6543 1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 1.6042 0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 -2.9384 1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 2.8422 0.0637 N 0 0 2 0 0 0 0 0 0 0 0 0 1.3878 -1.6091 0.8275 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 -1.7590 -0.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 1.5994 0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3975 0.5339 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 2.4735 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 1.0398 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 1.7848 1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 5.2825 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -0.7875 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 0.2420 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 2.4418 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 5.7383 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 6.4940 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 4.4480 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -1.0740 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -1.4329 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -1.4992 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -1.9911 2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 -1.9880 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -2.1236 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -2.6156 2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 -2.6818 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 -2.1927 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 -2.5922 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -1.1893 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1573 -3.2640 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 -1.8058 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -1.2571 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2099 -3.3316 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 -2.3285 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 1.3749 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 2.5650 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 3.0490 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.8124 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 2.2870 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 0.6562 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 3.4299 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 2.5370 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 6.3903 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 4.9207 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 6.3217 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 7.1547 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 6.1878 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 7.0879 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 5.1282 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 3.9208 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 3.7609 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -1.0953 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -1.9441 3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 2.0265 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -3.0428 3.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 -3.1500 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -1.0438 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -3.3909 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -3.0560 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -0.3278 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -4.0840 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9010 -4.1691 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1881 -2.3818 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 7 20 1 0 0 0 0 7 59 1 0 0 0 0 8 28 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 24 2 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 11 62 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 37 1 0 0 0 0 34 65 1 0 0 0 0 35 38 2 0 0 0 0 35 66 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > 51361581 > 1.2 > 1 37 35 48 42 24 21 9 8 40 46 36 29 22 7 18 41 12 10 44 50 17 47 28 11 4 32 39 6 3 43 30 38 15 5 45 19 34 2 49 27 26 33 31 25 20 14 16 23 13 > 43 1 0.37 10 -0.62 11 -0.73 12 0.41 13 -0.14 14 0.41 15 -0.14 17 0.19 18 0.31 19 -0.15 2 -0.34 20 0.28 24 0.4 26 -0.15 27 -0.15 28 0.54 3 -0.34 30 -0.15 31 -0.15 33 0.3 34 -0.15 35 -0.15 36 1.02 37 0.19 38 -0.15 39 -0.15 4 -0.34 45 0.15 5 -0.19 57 0.15 58 0.15 59 0.4 6 -0.5 60 0.15 61 0.15 62 0.37 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.68 8 -0.57 9 -0.6 > 10.6 > 10 1 10 acceptor 1 11 donor 1 7 acceptor 1 7 donor 1 8 acceptor 4 17 21 22 23 hydrophobe 5 9 12 13 14 15 rings 6 10 13 15 18 19 24 rings 6 25 26 27 29 30 31 rings 6 32 34 35 37 38 39 rings > 39 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 030FB72D00000001 > 133.148 > 50.832 > 10556698 54 17683197574951914367 11115154 58 18411134732446169047 11297010 23 16099095627070272020 11331351 85 17916044415723517593 11720765 8 18265593524885918025 11991303 11 17834965161486959332 12788726 201 18189331260707382690 131258 43 18200603600450645180 13540713 4 17608092297564312347 13757389 114 18124608478404798280 13782708 43 17704075054380341830 14068700 675 18131072649140611835 14114206 34 18187367584284343451 14415360 78 16468126497866182009 14508225 48 18410294722220158472 14556957 393 18261692397633045806 14790565 3 17324372809619797984 15198563 99 18339080389387424076 15264996 163 18189899726011105117 15876981 60 18337403642702613764 15979999 66 18338513148824684956 16087824 20 18191598450138398121 16988056 13 18191289675763757637 18365409 1 18120096074337370236 19311894 1 18266446613134279839 20775438 99 17478580848719759031 21583282 1 17914330436584766964 21859007 373 17179666569436153421 21927370 108 18337127703817915475 23536364 44 18334007277307768735 23559900 14 18045778150848693299 23929065 36 18192975055733077594 376196 1 17323220989305736409 4017518 198 16610246522307513066 4353968 344 18267586815631573238 4394409 98 17396154890270664020 508180 173 18187637029674719467 5969126 39 18341335505290634814 > 744.81 14.52 8.31 2.25 12.66 17.79 -0.13 -25.52 -12.89 4.02 -0.63 -2.49 -1.01 0.83 > 1602.724 > 416.6 > 2 5 10 $$$$