53058257 -OEChem-04232416393D 47 49 0 0 0 0 0 0 0999 V2000 3.5052 -1.8643 0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1512 -1.0799 -0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 2.8351 0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 0.6356 -0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 0.7731 1.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -1.4484 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 0.9489 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -0.1068 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 1.4858 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 0.1715 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 2.2704 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 0.9058 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 2.5349 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 -0.6862 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 0.4268 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.7347 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 1.7586 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 1.7128 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -0.9367 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 1.3625 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -3.1728 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -1.3647 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3912 0.9345 -1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -0.4290 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -2.7593 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 -3.1735 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -0.6697 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 3.1200 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 0.3280 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 1.9540 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 3.5691 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -0.0630 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 2.3444 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 2.3004 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5665 1.3158 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 2.4283 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0707 -3.3965 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 -3.8360 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -3.3530 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -2.4234 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 1.6630 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 -0.7621 -2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 -3.6407 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -2.2802 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 -3.8513 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -2.3037 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 -3.6782 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 53058257 > 0.8 > 1 82 53 71 44 31 38 62 84 27 70 12 64 88 83 97 75 2 24 17 30 66 46 32 61 43 86 4 49 104 103 69 59 34 16 68 94 40 13 90 101 57 11 93 98 76 58 52 77 50 22 45 102 85 48 29 33 15 92 10 65 95 80 25 37 105 74 41 21 79 39 51 26 35 87 99 5 96 89 6 60 54 91 56 100 3 23 42 36 7 55 18 47 20 67 78 28 73 9 63 72 14 8 81 19 > 33 1 -0.36 10 -0.15 11 -0.15 12 0.44 13 -0.15 14 0.63 15 -0.14 16 0.39 17 0.54 18 0.3 19 0.08 2 -0.57 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 0.28 27 0.15 28 0.15 3 -0.57 31 0.15 32 0.37 36 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.63 7 0.12 8 0.18 9 0.09 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 15 19 20 22 23 24 rings 6 4 6 7 8 14 16 rings 6 7 8 9 10 11 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03299AD100000001 > 77.0522 > 40.627 > 10906281 52 18129107710962473797 11186622 123 18410284826521017811 11578080 2 17460020787330378271 11796584 16 18272937102480688996 12788726 201 17844528808062362401 13150687 139 18188507873571526148 13383661 66 17702127909123207182 13402501 40 18201723963485299374 1361 2 18114188596309392932 13617811 41 18260260880480222037 14528608 73 18334016094695961102 14617045 38 18410579478678581347 14790565 3 17835522622784185545 14840074 17 18202284732012156871 14931854 50 18408611336022733654 15183329 4 18410291381215890565 15250474 111 18265046942715459770 15510800 12 17345205402666127414 15537594 2 18410584967478019731 15799311 1 18199204926500705985 16993438 75 17823432671676269962 17909252 39 17988365863152693026 1813 80 17749100106565193277 21054139 6 18335140882765456010 21857420 4 15545668011196787814 2215653 11 18202276992354397645 22393880 68 18339927013678213180 23522609 53 18126880194214450817 23559900 14 18342450469715032201 239999 70 18131350830610531748 2871803 45 18411700989424077626 3004659 81 18334011654010876858 335352 9 18412824677971889469 338550 245 18336545026952686974 44062 13 18342455958919918277 463206 1 18268427013311000527 465052 167 17489593363772138132 59755656 215 18410288121351426775 6823239 73 18201712960169159018 960060 61 18334579036212454460 > 502.52 14.29 3.46 1.14 2.57 1.6 -0.08 2.98 -5.78 1.28 0.55 -1.75 0.12 -0.56 > 1079.281 > 276.5 > 2 5 10 $$$$