5357355 -OEChem-05181306313D 89 93 0 1 0 0 0 0 0999 V2000 -4.4921 -3.4629 -3.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -1.5946 -3.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 0.2595 2.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 0.2473 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 3.4264 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 3.7380 2.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 -1.4135 1.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -1.8785 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 1.3651 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 1.0849 -0.4939 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -2.0697 0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4347 -3.3347 0.5820 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3274 -1.0259 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -1.7929 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -2.7539 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -4.0622 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 0.3278 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 -2.7972 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -3.4967 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 1.4153 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 0.3010 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -2.9871 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 2.8189 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -3.4310 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -2.5180 -3.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 3.6108 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 -1.5825 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 2.6024 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -2.5475 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 0.2614 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 2.3300 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 0.6429 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 2.7302 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 3.0733 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 -0.5108 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 1.7365 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -4.6213 2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 3.3792 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 5.0796 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 4.0363 -2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -2.6282 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 1.6757 -2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 5.1263 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -3.3320 -5.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 -1.6236 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6858 0.2388 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 3.9571 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 -2.1061 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -4.0354 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -1.8316 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -0.7750 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -4.9324 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 -4.4189 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8785 -3.4122 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -2.7425 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -3.8173 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 -4.5617 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 1.1653 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -0.5885 2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -1.3772 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 4.0629 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -0.6625 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -4.3838 3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 -5.0022 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -5.4268 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 0.5820 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 5.4375 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 5.6069 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 5.3613 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 4.3481 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 3.9287 -3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 -3.6252 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8289 1.5443 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 2.5906 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 0.8423 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 5.3104 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 6.0639 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 4.8614 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 -3.4195 -5.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 -2.3761 -5.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 -4.1424 -5.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 -1.8515 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5308 -0.5803 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8334 1.1205 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8248 -0.6788 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4212 0.2588 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 3.4100 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 5.0218 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 3.8388 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 44 1 0 0 0 0 2 25 2 0 0 0 0 3 30 1 0 0 0 0 3 46 1 0 0 0 0 4 30 2 0 0 0 0 5 38 1 0 0 0 0 5 47 1 0 0 0 0 6 38 2 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 8 60 1 0 0 0 0 9 20 1 0 0 0 0 9 28 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 66 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 48 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 49 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 19 2 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 22 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 21 30 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 29 1 0 0 0 0 24 37 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 27 29 2 0 0 0 0 27 35 1 0 0 0 0 28 34 1 0 0 0 0 29 41 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 36 2 0 0 0 0 33 40 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 42 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 43 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 45 2 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 M END > 5357355 > 1.2 > 1 9 29 3 23 15 14 16 5 24 10 21 26 7 19 17 13 22 20 6 11 2 27 18 12 8 4 25 28 > 52 1 -0.43 10 -0.6 11 0.06 12 0.14 13 0.37 15 0.03 17 -0.12 18 0.06 19 -0.11 2 -0.57 20 0.17 21 0.2 22 -0.2 23 0.01 24 -0.18 25 0.66 26 -0.12 27 -0.2 28 0.42 29 -0.05 3 -0.43 30 0.66 31 0.1 32 0.1 33 -0.14 34 -0.14 35 -0.11 36 -0.14 37 0.18 38 0.71 39 0.14 4 -0.57 40 0.14 41 -0.1 42 0.14 44 0.28 45 -0.3 46 0.28 47 0.28 5 -0.43 57 0.15 6 -0.57 60 0.27 61 0.15 62 0.15 66 0.4 7 -0.62 72 0.15 8 0.03 82 0.15 83 0.15 9 -0.62 > 11.4 > 15 1 10 cation 1 10 donor 1 2 acceptor 1 4 acceptor 1 43 hydrophobe 1 45 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 5 10 31 32 33 36 rings 5 7 11 12 13 15 rings 5 8 22 24 27 29 rings 5 9 20 23 26 28 rings > 47 > 0 > 2 > 0 > 0 > 0 > 1 > 10 > 0051BF2B00000001 > 126.8016 > 76.125 > 10079526 769 18195501874765750863 10190206 1 18043831981815374124 10439779 11 18407764725392149792 10675989 125 18261961863681028164 11115154 58 17984103138228763471 11135926 11 17969787569838806068 11285246 1 17478602868921159303 11513181 2 17554325813334137351 12788726 201 18272943721194038649 14068700 675 18122592090766228310 14117953 113 17902237706843694412 14725015 67 15594133886721642984 15001296 14 18189913057177479304 15320467 1 18262536843959087096 15351339 4 17903644330065779650 15361156 5 17911833411165953644 15444296 7 18270959042934991839 15968369 153 18342181072222924290 16628084 112 18261401035641833369 19319366 153 18190761905813630436 20764821 26 18264213672163360138 25019877 29 17339264633465780687 3388396 114 18196366151087784412 3882209 13 18265027268050421362 44344687 77 17407396305753666239 45266715 3 17550366879889385228 46939830 39 12624769883952818710 50150288 127 18058189321828019413 > 912.1 13.52 8.09 3.48 4.74 3.77 -5.35 -1.13 -1.32 2.49 0.07 -5.82 -3.29 -10.91 > 1976.632 > 504.2 > 2 5 10 $$$$