1345 -OEChem-04262403383D 46 48 0 1 0 0 0 0 0999 V2000 -1.6877 -1.3600 2.4724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 0.2662 -1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 0.0672 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -0.3265 -0.4071 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 -0.3219 0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7972 -1.6285 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 0.8039 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.3349 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 0.7006 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 0.1601 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -2.7839 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 1.2989 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 2.3453 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 -0.0040 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 2.0325 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 -1.1682 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 1.5920 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 3.6693 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 2.9127 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 3.9491 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -1.8518 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 -1.6023 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -2.9675 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 -2.7179 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -3.4005 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 -0.4741 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 -1.9016 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -1.5145 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 0.5790 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1763 0.9620 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 1.7503 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -0.8040 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 0.4121 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 0.9297 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -2.6163 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 -3.7110 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 -2.9321 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 2.8133 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 0.8138 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 4.4944 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 3.1334 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 4.9771 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -1.0832 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 -3.5111 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -3.0551 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3185 -4.2692 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 1345 > 0.8 > 1 44 23 53 19 59 57 46 48 15 13 50 16 29 32 21 36 27 17 52 55 63 45 51 26 11 8 14 24 30 64 10 28 58 22 37 20 12 43 39 47 7 38 18 5 35 33 56 25 31 54 9 34 60 62 40 49 61 6 42 2 41 4 3 > 28 1 -0.18 10 0.3 14 0.31 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.66 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.3 8 0.54 9 0.4 > 5 > 6 1 11 hydrophobe 1 2 acceptor 1 4 acceptor 6 12 13 17 18 19 20 rings 6 16 21 22 23 24 25 rings 6 4 9 12 13 14 15 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000054100000001 > 79.3117 > 30.474 > 10254770 206 17110996051148599994 10319926 262 18270382912201524506 10411042 1 18195808694223337719 10616163 171 18411419480109091462 11265709 11 18267303321148664837 11552529 35 18131353020421107672 11578080 2 17703779366644062993 12160290 23 18193863490660795853 12363563 72 18265615570452258814 12422481 6 18054543286195330499 12549972 3 17630581480632947298 12553582 1 18194134133381767831 12633257 1 15912772828766252142 12788726 201 18335128796199964899 13004483 165 18270949271573410599 13134695 92 17906731754511128717 13135754 10 17170996632096798123 13140716 1 18340773744637063561 13544653 18 18336264668978696550 13583140 156 17703211971916246290 138480 1 16177633742435978471 13911987 19 17178294370091479668 14178342 30 18336816516584095434 14790565 3 17834959667855152328 14844126 61 18411974763060566858 14866123 147 18266172821237558843 15042514 8 18410860941129086133 15250474 111 18262789663162308370 1813 80 18056493973729553847 19591789 44 17761773966396788263 20101258 96 18339931527103772408 20197701 30 17974567992476535549 20832881 197 18044656632257411683 21478907 32 18411416250282985951 21781051 124 17973475146959555041 23419403 2 16916202507925649617 23558518 356 18259992552545726970 23559900 14 18199183993710911036 23598288 3 18191048792253656509 23728640 28 18338519612597627163 3091708 16 9059537666555655801 38695281 34 17689993440905126421 44062 13 18269839705833681766 5104073 3 18411973647270708736 5309563 4 18122627411854902194 532947 4 17261875447099032015 5364581 5 18270097099324254096 59025328 239 17555700516649461567 5924683 9 18412818080115807606 59755656 520 18194957435974039781 6004065 56 17762887067359780211 613672 6 18123168358706528051 70251023 43 18193554704087120779 7399639 24 17914312814233698760 7970288 3 18194964264999030942 81228 2 18409158918367014853 9709674 26 18198906916332559214 > 500.53 8.99 4.74 1.44 12.71 1.61 0.54 -4.57 -0.42 -6.29 0.01 -0.37 -0.88 -0.55 > 1076.096 > 277.7 > 2 5 10 $$$$