4098062 -OEChem-04242418163D 52 55 0 0 0 0 0 0 0999 V2000 3.1590 0.6500 -1.9570 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 2.9516 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 -2.8021 0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 0.6848 0.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -1.3506 -0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 0.8088 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5018 1.0020 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 -0.3959 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 -0.2726 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -1.6682 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0923 -1.4542 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 1.7781 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 1.4906 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 -0.0486 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 0.2580 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 2.4420 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 0.9216 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 2.1574 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -1.6533 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -2.4679 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -0.5821 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 0.4545 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -0.6988 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 1.3765 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -2.5771 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 0.2277 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 1.2635 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -2.4955 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 1.7058 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 1.8106 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4707 1.3092 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8232 -0.1702 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1234 -0.5746 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7801 -0.5111 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 -0.1050 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 -2.4712 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -2.0064 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0889 -1.2786 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -2.3629 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -0.2395 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -0.4416 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 3.4055 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 2.9116 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -3.4136 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 -2.3557 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 -1.5087 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3159 2.1966 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -2.7434 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 0.1372 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5572 1.9844 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -2.5861 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -2.3445 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 4098062 > 0.8 > 1 12 13 37 28 54 14 45 25 26 36 16 43 39 38 11 33 2 40 3 22 34 8 48 21 29 44 17 9 6 32 19 51 4 41 47 35 18 42 7 15 5 31 30 49 10 50 46 27 53 20 24 23 52 > 34 1 -0.2 12 0.54 13 0.09 14 0.12 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 0.54 2 -0.57 20 0.44 21 0.09 22 0.1 23 -0.15 24 -0.15 25 -0.29 26 -0.15 27 -0.15 28 -0.3 3 -0.57 4 -0.73 40 0.37 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 6 0.3 > 6.6 > 8 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 donor 6 13 14 15 16 17 18 rings 6 21 22 23 24 26 27 rings 6 6 7 8 9 10 11 rings 7 1 5 14 17 19 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003E880E00000001 > 89.1458 > 40.614 > 10165383 225 18343299276355441800 1100329 8 18195807590084303380 11488393 25 17272593632576058711 11796584 16 14923946764457440208 12422481 6 18410290276887082038 12596602 18 17561369469726563227 12633257 1 18129647699815301512 128238 76 18410854408019494890 12839892 36 18408323259153547011 13140716 1 18122065574550445188 13782708 43 18059021562389717750 14394314 77 18273498979626281321 1454969 45 18409729598960680860 14787075 74 17774999098435506241 14840074 17 18410856581220212301 15183329 4 8430319043157497929 17349148 13 18041009431301077729 17857418 61 18186804694803660665 19377110 9 18343015597084484016 1979834 28 18340219496176113907 20028762 73 18271529792217201055 20511986 3 18338224978331601833 21315764 371 17918000459852378267 22079108 93 17846490448575482928 221357 26 9006470807398745305 22149856 69 18270137755257584107 23559900 14 17976264530058883134 23572383 38 18113900433910041379 339767 52 18261107487342884761 3459 83 11242241931525170425 392239 28 18060420226699624377 4340502 62 18060135440608816504 437795 139 15575851688770284003 439807 62 17387140961044340907 5104073 3 18267027150193133145 6442390 28 18059858346377721094 7064713 232 18200600202698626969 8988823 20 15719395044910788260 > 558.38 14.08 2.96 1.68 7.82 0.66 0.08 0.06 6.35 0.6 -0.76 -0.73 0.11 -0.59 > 1191.364 > 309.2 > 2 5 10 $$$$