29057281 -OEChem-04252405193D 50 52 0 0 0 0 0 0 0999 V2000 -1.4218 -1.6406 -0.2602 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 -1.5536 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -1.8353 -1.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5121 -0.2118 1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 2.8502 -0.7060 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9773 3.0306 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 0.2254 0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -0.2225 -0.9702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 0.2556 -0.9334 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6224 -0.3509 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 0.7342 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 0.1560 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 1.0304 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 -1.1274 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 1.1200 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -1.0734 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -1.2067 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 -2.2120 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 0.8583 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 -0.6371 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7952 0.1265 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 0.1623 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 0.0011 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -0.6826 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -0.1782 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 2.3815 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 1.1426 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 1.5479 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 2.0482 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 0.5967 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -1.6612 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6555 -1.7161 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 1.6976 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 1.6464 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -0.6491 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -2.0873 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -2.7385 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 -2.9569 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8637 -1.4688 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 -0.9249 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6499 0.2408 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5864 -0.6315 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2251 1.0598 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4760 0.2862 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -0.5395 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2976 1.1387 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 1.2410 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9160 0.5774 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -1.1588 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3823 -0.4210 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 50 1 0 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M CHG 1 5 -1 M END > 29057281 > 1 > 1 65 50 52 41 58 20 66 24 35 19 64 61 82 4 62 54 29 38 46 37 26 34 78 48 16 83 77 18 60 32 25 27 67 10 73 17 21 51 75 30 49 2 71 43 11 59 9 69 22 47 80 28 14 36 5 56 72 79 33 74 81 12 42 85 55 7 44 76 70 39 3 8 57 63 84 53 31 23 15 68 13 6 40 45 > 26 1 -0.08 10 0.28 11 0.18 12 -0.18 13 0.27 14 0.27 15 0.3 16 0.3 17 -0.14 18 0.46 19 -0.23 2 -0.56 22 0.27 23 0.1 24 0.69 25 0.28 26 1.03 3 -0.57 4 -0.68 47 0.37 5 -0.9 50 0.4 6 -0.9 7 -0.81 8 -0.66 9 -0.49 > 8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 10 20 21 hydrophobe 3 5 6 26 anion 5 1 12 17 19 23 rings 6 2 10 11 12 17 18 rings 6 7 8 13 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 01BB610100000001 > 64.2722 > 66.094 > 10 15 18342734148768945320 10319926 262 18266176141721772254 106641 1 16558751243845574463 11315181 36 17748828522555065788 11724838 91 17775278396159041230 12035758 1 18339661005174290683 12107698 1 18333448759776525136 12236239 1 17022625290307270695 12403259 415 17988086591208647780 12596602 18 17530965830225164936 12838862 33 18336827486722236913 13073987 5 18337669694857965242 13402501 40 18273217499388855736 13533116 47 16950284035755762436 13540713 4 18055078657319497885 13668630 136 14706927345794945442 13685833 64 15068621595841446490 14251764 18 18334857234424309468 14341114 176 18410860941044508278 14849402 71 18188492518905771460 15188451 53 17822007614516820102 17349148 13 16950576479593669919 21130935 74 17775012249641827831 21150785 3 12607404395077623059 21792934 111 18410015425514930289 22061861 79 13045944616216305986 22122407 14 15984834765211068939 22224240 67 17846776325862107998 23198884 109 10375876285694895098 23402539 116 18412265060490862895 23557571 272 18198081217222435253 23559900 14 18336844072714283479 23576562 1 11959426987367579563 2838139 119 14979948186827818074 3004659 81 17895772775655804270 3383291 50 18114188553217432035 4325135 7 17060334145710320791 5104073 3 18198064686062013722 59682541 35 18201434831030065586 59755656 520 15482666884130515668 7226269 152 18114185250650551447 9953998 17 18273494580587674986 > 494.63 19.22 2.21 1.32 23.04 1.22 0.14 -2.76 11.01 -2.17 -0.39 0.86 -0.26 0.8 > 1022.838 > 284.9 > 2 5 10 $$$$