54547535 -OEChem-03292402233D 53 53 0 0 0 0 0 0 0999 V2000 -5.4132 3.1101 -0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 -0.5508 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 0.4748 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 1.4295 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 0.1279 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2178 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 1.3921 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -1.2095 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 -1.6409 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -0.6864 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 2.1496 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.7098 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 -1.4975 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -1.3955 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 -2.0960 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -2.3670 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -1.1104 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 -0.1770 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.8514 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 1.1543 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 2.2361 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 1.0643 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -0.0441 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 2.1217 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 0.8803 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 3.0133 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 2.7105 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -1.5390 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 -0.5085 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -2.0996 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 -2.0902 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -2.4525 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 -1.2392 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -1.2596 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 3.2107 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 1.8274 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 2.0866 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -0.1579 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -0.7386 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 -2.8073 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 -2.6939 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 -3.0851 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -2.9564 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -1.7547 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 -1.6773 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -0.5379 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -1.3344 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 -1.6156 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8808 -0.1651 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 1.5200 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.8696 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 2.8108 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 3.8251 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 53 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 3 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 3 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 3 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 54547535 > 0.8 > 1 71 59 65 61 79 5 33 48 112 51 36 67 69 16 92 21 105 119 62 93 109 54 30 103 46 44 39 107 23 2 53 41 80 101 10 19 116 111 50 85 100 17 121 84 125 63 3 86 24 12 60 49 81 55 106 123 6 68 13 91 113 88 124 56 18 108 58 57 38 98 15 70 78 42 77 97 90 34 11 110 31 75 32 115 29 20 43 87 47 8 99 40 9 64 66 102 117 89 26 37 72 45 14 52 122 35 4 7 94 118 82 96 27 114 28 120 83 25 74 95 104 73 76 22 > 22 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 -0.29 15 0.14 16 0.14 17 0.14 18 -0.28 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 39 0.15 5 -0.14 50 0.15 53 0.4 6 0.14 7 -0.28 > 6.8 > 7 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 4 14 15 17 18 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 0 > 3 > 0 > 1 > 1 > 0340544F00000001 > 40.6674 > 35.541 > 11089746 13 18410285926449155978 12107183 9 17824813438973089051 12403259 415 18411145727272251097 12596602 18 14996579425041699473 13073987 5 18187363237719748994 13402501 40 18410291398422386725 13583140 156 18337115682109644611 13675066 3 18264497345873598290 14251757 17 18412265025471676577 14251764 38 18336265742705092613 14466204 15 18334570257088285832 14573314 32 18333734640946192870 15081414 286 18200889473315754336 17349148 13 16702313359638506634 17844677 252 18261119615903228153 20645477 56 18271249442268447507 20645477 70 17917723413308969470 21033648 144 17845088661133034880 21033648 29 18342167899405259497 21054139 6 12751520669896548428 21279426 13 18337393725470132822 21315764 268 18408600392245628705 21421861 104 17750217150781806250 221357 26 18341891926872251353 22289505 5 18343305864555516772 23402539 116 15984834726255597747 23559900 14 17632591465467438502 2838139 119 18265604404301946573 328310 1195 18131347496845576069 351380 180 18410854399809433371 508706 21 18261106383684430837 5104073 3 17967810531086869786 5283173 99 18409448076660462161 90127 26 18410300228262938322 > 426.3 13.37 2.95 1.28 3.52 1.52 0.23 4.83 1.25 2.13 0.08 0.3 -0.46 2.08 > 842.494 > 254.7 > 2 5 10 $$$$