46180758 -OEChem-04242421523D 55 57 0 0 0 0 0 0 0999 V2000 8.7858 -4.4906 0.4035 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 2.8409 0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7953 -2.3133 1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6547 -2.8953 -1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 1.2098 0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7644 -1.8400 -1.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -0.0034 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 2.0015 -0.8558 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 1.1070 -0.8453 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 -0.2242 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0025 0.2397 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 0.9516 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9765 -0.9302 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 0.5228 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4369 -0.4921 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 1.6772 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4030 -1.6447 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 1.9691 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 2.0833 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 1.3344 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 3.3530 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 1.4303 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 3.4671 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 4.1019 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 0.1486 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4335 -1.1333 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 -2.2696 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7553 -1.1311 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 -3.4037 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5499 -2.2651 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0228 -3.4015 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 -0.9748 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4059 -0.7057 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1537 0.7056 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2156 1.0031 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 1.7122 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 1.4287 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7740 -1.6921 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8070 -1.4128 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -0.1929 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 0.0176 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6330 -0.0413 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6498 0.2800 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 0.2074 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 0.2558 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 3.9155 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 4.0702 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 5.1794 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 -0.6065 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5459 -1.2349 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 -2.3288 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2035 -0.2667 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2918 -4.2890 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5790 -2.2643 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0274 -3.5987 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 55 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 50 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 M END > 46180758 > 1.4 > 1 34 41 4 25 88 49 3 36 79 94 51 20 83 63 70 62 59 54 69 89 24 78 52 68 80 72 28 7 92 84 19 71 74 82 90 91 22 9 45 57 50 77 75 17 26 21 16 8 85 14 31 60 2 55 29 33 6 67 44 73 58 13 64 43 5 46 11 35 39 61 48 15 47 30 12 56 38 23 76 37 86 65 27 81 87 66 40 42 53 18 32 10 93 > 39 1 -0.19 14 0.06 15 0.06 16 0.57 17 0.57 18 0.12 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 -0.3 26 -0.02 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.19 4 -0.44 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 6 -0.39 7 0.59 8 -0.23 9 -0.42 > 12 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 3 10 12 14 hydrophobe 3 11 13 15 hydrophobe 5 7 8 9 22 25 rings 6 18 19 20 21 23 24 rings 6 26 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02C0A99600000001 > 68.1268 > 45.671 > 10066227 49 18409449224476455075 10168742 298 17822017545368185463 10209105 3 18409446965144322093 10258705 36 18043261334985874075 10411042 1 18410857625183095600 10533779 1 8502361214506540254 11386260 185 16732991963078408757 11421887 45 8573847028101999262 11607047 74 18263085582304335940 11672396 167 18411697682752868781 12539765 74 11386357141757099129 12592606 108 18410294696782768169 12838863 1 18337108965397887522 13248334 5 18194123143178655632 13692115 27 18130235865464487568 14202775 3 18262805190091757827 14359421 15 17822289033485578890 14428016 248 10881393237272336735 14617042 71 8935002573194638235 15152005 1 18121500159898816982 15152005 77 18271523100753177591 15198563 99 16515960390107359901 19841028 212 18411419526783636608 20165401 70 18341610447474154863 2026 5 18410855435023496551 20609170 85 11314900977250324378 20609170 94 18342184316553943550 20771845 140 16845297137417143012 20982279 24 17895773863321851651 21130991 4 18409445860520738243 21895431 317 18343021082433584567 22002106 203 18263355899156127714 23522609 53 17906210316135327388 23523766 6 18334861602433541068 23523787 8 15140973833505891032 23523788 1 17488468464940465588 23569943 247 18410860937023958763 25242607 90 18202558471235327970 2835820 83 18410857616503139370 2851757 41 18339648845478881726 353859 58 18119243961685654666 3711267 37 8142093095993157791 406291 66 18411700946263499066 439807 62 18408045108645073188 4403749 210 9943512034624792605 44389302 135 17775291547882203791 474113 269 18410856560309891097 5718773 13 18337674114395286432 57676310 108 17416141495461584718 6204607 403 7925638821802233959 6327066 14 8934703501837363720 > 588.18 40.67 5.21 0.83 103.42 0.46 -0.11 61.78 -4.8 -8.34 0.44 0.88 0.33 -2.73 > 1242.804 > 330 > 2 5 10 $$$$