70689547 -OEChem-03282419033D 49 51 0 1 0 0 0 0 0999 V2000 4.8502 2.5723 -0.2077 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -0.7212 1.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -3.3350 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -3.4908 0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.1604 0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 2.3509 -0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 3.1116 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -0.6559 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 1.1376 -0.2353 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 -2.2793 0.6397 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 1.0173 -0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -1.2793 0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 3.5992 1.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -2.1379 -0.7733 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2532 -2.3524 -0.4142 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2466 -1.5034 0.5000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5667 -1.1103 0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0566 0.0583 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 -1.0582 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 0.6699 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 0.0682 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 -0.0729 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 0.9284 -0.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2961 2.3253 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -2.2927 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1177 0.2561 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 3.0339 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 -1.4398 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 -2.2461 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 -2.5008 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -1.3113 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -0.2112 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 0.3573 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -3.7250 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -3.5663 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 1.2418 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0280 0.3289 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 1.8793 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3896 2.2429 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 2.9506 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 -3.2437 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 0.8143 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 -0.7636 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2101 0.1956 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 3.2363 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4005 3.9941 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 2.4348 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 3.8844 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 3.3626 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 18 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 19 2 0 0 0 0 10 25 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 38 1 0 0 0 0 12 22 1 0 0 0 0 12 25 2 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 37 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 70689547 > 1 > 1 78 112 67 52 96 99 72 75 107 89 115 73 64 26 40 55 90 106 110 5 77 63 84 31 91 101 93 114 108 48 50 98 70 13 32 14 92 44 29 111 71 10 80 18 82 45 4 81 3 102 35 97 95 57 59 17 109 88 41 20 105 86 33 60 56 87 66 28 2 104 27 69 94 61 22 6 36 39 42 54 58 38 37 43 49 83 16 116 76 62 74 23 100 103 85 51 25 34 46 21 24 68 30 53 12 7 47 11 79 65 19 113 15 8 9 > 31 1 1.62 10 -0.57 11 -0.87 12 -0.62 13 -0.98 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.37 25 0.47 3 -0.68 34 0.4 35 0.4 36 0.15 38 0.4 4 -0.68 41 0.15 48 0.42 49 0.42 5 -0.46 6 -0.65 7 -0.65 8 0.05 9 -0.57 > 8 > 17 1 11 cation 1 11 donor 1 13 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 12 25 cation 3 8 10 19 cation 3 8 9 20 cation 5 2 14 15 16 17 rings 5 8 9 19 20 21 rings 6 10 12 19 21 22 25 rings > 27 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 0436A30B00000001 > 53.0541 > 86.906 > 10595046 47 18342170077628560807 10835480 77 18407755937319031317 10906281 52 18411990139391327625 11796584 16 14619926251091389359 12403259 118 18263914605106243226 12422481 6 17531237400680555852 12925494 130 18410574028550322969 14528608 73 18343299283874309237 14790565 3 18121786285844346692 15840311 113 18265057930102172173 15961568 22 18113335331935743316 17980427 23 17677332852147377998 19427546 62 18410855451639207582 20715895 44 18410009914491406904 21033648 144 18260823804900761989 21304253 335 18187652413693809509 21859007 373 17024571318783466373 23559900 14 18338516335701740618 3298306 158 18269557311512079316 34797466 226 17989214754426072847 5104073 3 18113057134044972659 550186 72 17978792642720458975 67856867 119 18408315597554760098 > 494.39 15.34 4.31 1.01 9.89 1.13 0.1 14.91 1.47 -4.92 -0.28 0.3 0.16 -0.32 > 1027.287 > 284.8 > 2 5 10 $$$$