20894968 -OEChem-04242411323D 57 60 0 0 0 0 0 0 0999 V2000 0.9461 0.0991 -2.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 0.0036 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 -3.9048 1.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 1.6796 -0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 1.7075 0.4382 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 0.6862 -1.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -1.7442 0.6542 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 2.5777 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.8732 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 1.6692 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 0.8375 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 2.5787 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 -0.0637 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 3.4662 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 -1.3213 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 3.4646 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 0.6827 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 0.3379 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 4.3434 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 4.3440 2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 -2.1805 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 -0.5214 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 -0.0901 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -1.7805 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 -2.9681 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 0.0518 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 -0.9751 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -3.0199 2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7283 -1.6090 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8369 -0.7130 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -1.7400 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -4.3440 3.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -2.4273 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 1.3210 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 2.6671 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 3.4990 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.4695 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 1.3165 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 5.0231 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 5.0244 3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 -3.1695 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 1.3146 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 -1.0788 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 -0.2101 -3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 -2.4485 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8305 0.7470 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -1.1329 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -2.8477 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -2.2042 3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7751 -0.6007 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 -2.4339 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -4.5330 3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 -4.3401 3.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -5.1758 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4871 -1.8958 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5574 -2.6381 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5928 -3.3938 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 6 42 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 32 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 20894968 > 1 > 1 48 54 61 30 46 55 7 42 33 40 34 23 60 25 59 31 43 52 57 22 29 35 45 41 32 28 44 49 51 50 6 5 38 8 26 9 53 18 24 13 56 21 47 36 15 39 58 19 27 12 2 20 17 37 62 3 4 16 14 10 11 > 46 1 -0.57 10 0.36 11 0.63 12 0.18 13 0.09 14 -0.15 15 0.12 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 0.06 29 -0.14 3 -0.57 30 -0.15 31 -0.15 33 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.37 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 50 0.15 51 0.15 6 -0.55 7 -0.55 8 0.12 9 0.36 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 13 15 18 21 22 24 rings 6 23 26 27 29 30 31 rings 6 4 5 8 9 11 12 rings 6 8 12 14 16 19 20 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 013ED4F800000001 > 108.7428 > 55.851 > 10622 236 17827629258303434066 114674 6 18265326390398989649 117089 54 17984153560607437110 12539745 222 16199042587471735846 12788726 201 18197780994618381926 13383668 262 16009031761033379803 13533116 47 18200034087845081169 13631057 29 18338242553406264822 13782708 43 18338794615797114567 14931854 50 18114755841077285342 15475509 35 18335415807669165951 15776043 110 18269574775518668139 17134984 74 17894352202412122439 17138139 8 18336836282007592114 17909252 39 18336539426389400723 19315092 285 18115864110148288294 19319366 153 18335983164243332798 20505436 4 17329749451734758648 21703447 108 18270669961476885009 22033318 11 17344380885004182577 23559900 14 18261110842092476229 345986 75 18267293236491633473 404807 78 17169566300924881459 50150288 127 17766020306141856760 6086070 43 18201149972088993941 6679774 75 17908963741931763728 6697151 62 18129922539247238645 70251023 43 18130517357509427068 86090 222 18115586092593787019 8863177 126 18340209717010523455 9831232 110 18041553750577945303 > 641.59 14.95 5.65 2.54 30.72 2.22 -1.04 -15.38 7.13 -4.45 -6.83 -2.75 -0.75 0.53 > 1396.372 > 346.4 > 2 5 10 $$$$