55741297 -OEChem-04192414033D 59 61 0 0 0 0 0 0 0999 V2000 0.0406 2.6496 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6529 -1.3278 -0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9263 -0.3919 -0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 1.9098 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 0.2306 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 1.0148 0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 0.4158 0.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -0.5533 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8882 1.4822 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.3882 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 2.0026 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 -0.1620 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 1.4533 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4044 0.2089 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3164 -0.9251 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7341 -0.1829 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6462 -1.3169 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3551 -0.9458 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 0.5216 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -0.6311 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 1.7782 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 0.7293 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 -0.5271 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 1.8820 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -1.8644 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3446 -1.9653 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3564 -0.4159 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3299 0.8389 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2254 -2.1066 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8076 -3.4133 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 -1.6225 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 -0.2257 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 2.2562 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 1.3098 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 -0.8353 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 -0.9165 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 2.2257 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 2.9345 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9472 0.7903 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 -1.2161 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -0.5402 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2807 0.1064 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0682 -1.9049 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -1.6162 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 2.7178 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -1.4511 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 2.8700 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3778 -2.3695 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4371 -2.3895 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7823 -1.4449 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7197 -1.4712 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7632 0.0914 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 0.1098 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4119 -3.9565 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9003 -3.4621 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4771 -3.9258 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2605 -2.3219 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2630 -1.5477 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7170 -3.0705 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 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 17 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 55741297 > 1 > 1 104 87 79 92 102 15 60 100 121 40 68 103 80 89 69 91 31 115 53 77 76 30 96 58 97 18 99 88 56 82 94 109 32 84 44 120 29 62 86 116 72 66 75 35 85 54 106 63 70 117 39 34 98 95 19 45 43 74 78 14 119 37 12 108 122 118 73 71 110 5 9 26 48 81 20 114 57 46 113 49 36 47 51 50 55 105 27 38 4 65 22 93 61 3 42 33 24 64 83 59 111 41 13 2 21 67 16 8 25 17 7 107 6 23 112 11 101 52 10 28 90 > 36 1 -0.57 10 0.3 11 0.3 12 0.1 13 0.69 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 27 0.28 28 0.63 29 0.28 3 -0.43 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.66 7 -0.55 8 0.37 9 0.37 > 11.2 > 9 1 1 acceptor 1 2 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 cation 1 7 donor 6 12 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 6 5 6 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03528B7100000001 > 99.2089 > 45.671 > 10299344 5 17560803268831181357 10411042 1 18412263918098919696 11181472 205 13695857083572971164 11211813 74 7853568016708153402 11386260 185 16733274521394160772 11408170 108 17918000438504707814 11463208 3 18410577283755971618 11607047 141 11527682843685670356 11607047 74 18263367057655528180 11828042 75 17980754163809979831 12089408 11 18131356318813975297 12539745 222 17989210300260852329 12592606 108 18409167676517150162 12741549 16 16774078466704427601 14117953 113 16660648453705570270 14202775 3 18410296921175810146 14251764 46 17749386004994104665 14617042 71 9295278457652612898 150020 25 17894910754413445529 15065858 18 18408879668457371333 15183329 4 17676480653949217721 15198563 99 17022895714291672580 15247644 1 17775284976023410095 15399244 38 18202843266634313903 15461852 350 17167861950162889037 15510794 2 18335421274487177134 155225 1 8286200547967620134 15840311 113 18040719212488384396 16728433 110 18272083929546564176 1754911 235 13623536757880235342 20105231 36 18336831983389530563 2026 5 18271245994401882270 20771845 65 18272933855655167000 21102433 48 17917706925019724239 21130991 4 18261952939615011978 21150785 3 16660358208627037589 21267235 1 18411139142787115160 21315763 28 18411700972376629336 21362267 20 18199185264938303047 21792961 116 18187085035665944521 21895431 317 18336824170918359602 232437 2 18411702092750897511 23559900 14 18263922314193406961 23569917 315 18408329890678777202 23576562 1 15213881443682222511 249057 3 16081369700471098589 2851757 41 18270968943378662502 3004659 81 17822286924920314545 44389302 135 17346600759403511374 4516262 110 8502382113474296681 54039377 194 18411699880795053270 6081469 158 18113335310808546452 636775 8 15719677667598621467 9937071 3 17917996066270022870 9953998 17 12535341303323625525 > 578.97 39.23 2.54 0.84 21.45 0.51 0.1 37.7 4.91 4.61 -0.05 -1.49 0.1 1.26 > 1212.615 > 325.8 > 2 5 10 $$$$