3034617 -OEChem-05072400443D 70 75 0 1 0 0 0 0 0999 V2000 -5.2695 4.2027 -1.2010 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -0.4328 1.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 3.6790 -0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 -1.6281 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 2.3314 0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 2.0649 2.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -0.0373 1.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 -1.9869 1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -4.4611 0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 -0.2816 -0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -2.7103 -2.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 -3.0504 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 1.2792 -1.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 -2.4918 -0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 0.2297 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 2.9554 1.8235 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 -2.5253 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 -2.4709 -0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -0.5266 -0.7193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 1.6759 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2255 0.1309 0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5765 -0.5024 0.5695 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4497 2.2805 -0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1216 2.2207 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 1.6361 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 2.2196 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -1.9981 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 -0.4962 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 2.1422 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 2.9590 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -0.4809 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -2.3250 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 -1.8113 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 2.0400 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 -1.3901 0.9251 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7009 -3.5966 0.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2183 -1.0991 -0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3604 -3.3081 -1.3539 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5731 -2.3731 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 3.5659 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 0.1966 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 2.6434 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 3.4053 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -1.8746 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -0.1157 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 -2.5870 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -2.1334 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 2.7997 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 2.4641 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 1.1148 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 3.4264 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -3.5222 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 -2.6396 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -0.9933 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 3.7942 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 1.4383 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 -0.4193 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -4.1207 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -0.5227 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 -4.2615 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 -2.0828 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 4.1346 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 2.5052 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -3.4652 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1892 -0.0656 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 -2.1019 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -4.0109 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0343 -0.7771 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -2.5889 -3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8625 -3.8358 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 22 1 0 0 0 0 2 54 1 0 0 0 0 3 23 1 0 0 0 0 3 55 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 28 2 0 0 0 0 8 35 1 0 0 0 0 8 66 1 0 0 0 0 9 36 1 0 0 0 0 9 67 1 0 0 0 0 10 37 1 0 0 0 0 10 68 1 0 0 0 0 11 38 1 0 0 0 0 11 69 1 0 0 0 0 12 39 1 0 0 0 0 12 70 1 0 0 0 0 13 41 2 0 0 0 0 14 44 2 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 31 1 0 0 0 0 16 26 1 0 0 0 0 16 30 1 0 0 0 0 16 51 1 0 0 0 0 17 27 1 0 0 0 0 17 33 1 0 0 0 0 17 52 1 0 0 0 0 18 33 1 0 0 0 0 18 44 1 0 0 0 0 18 64 1 0 0 0 0 19 41 1 0 0 0 0 19 44 1 0 0 0 0 19 65 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 34 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 40 1 0 0 0 0 31 33 2 0 0 0 0 31 41 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 53 1 0 0 0 0 34 42 2 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 36 38 1 0 0 0 0 36 58 1 0 0 0 0 37 39 1 0 0 0 0 37 59 1 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 40 43 2 0 0 0 0 40 62 1 0 0 0 0 42 43 1 0 0 0 0 42 63 1 0 0 0 0 M END > 3034617 > 1 > 2 8 25 33 21 31 22 19 29 32 17 27 14 9 10 23 26 24 30 6 20 4 3 7 28 15 18 16 5 13 11 12 1 > 57 1 -0.11 10 -0.68 11 -0.68 12 -0.68 13 -0.57 14 -0.57 15 -0.47 16 -0.55 17 -0.87 18 -0.54 19 -0.49 2 -0.68 20 0.2 21 0.06 22 0.58 23 0.34 24 -0.14 25 0.57 26 0.57 27 0.37 28 0.66 3 -0.68 30 0.12 31 0.12 32 0.28 33 0.21 34 -0.15 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.43 40 -0.15 41 0.62 42 -0.15 43 0.11 44 0.69 5 -0.57 51 0.37 52 0.4 54 0.4 55 0.4 56 0.15 6 -0.57 62 0.15 63 0.15 64 0.37 65 0.37 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.57 70 0.4 8 -0.68 9 -0.68 > 5.2 > 31 1 1 hydrophobe 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 14 acceptor 1 16 donor 1 17 cation 1 17 donor 1 18 donor 1 19 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 16 20 24 26 30 rings 6 15 17 22 27 31 33 rings 6 15 20 21 22 23 25 rings 6 18 19 31 33 41 44 rings 6 24 30 34 40 42 43 rings 6 32 35 36 37 38 39 rings > 44 > 8 > 0 > 0 > 0 > 0 > 1 > 18 > 002E4DF900000002 > 162.974 > 157.642 > 10050765 1 18409728465870354732 10675989 125 17975698612758229876 11578080 2 17916849335682091921 11621639 254 17755612630307193540 12633046 712 17274264925226934586 12788726 201 18335130990833580523 12977781 61 17986928895242720936 131258 38 15690365970679341047 13911987 19 17901380091536837917 14068700 675 18342457054099733226 14251757 5 18410008827975626135 14790565 3 17688593758266529900 15082195 135 17895766213674315652 15131766 46 15361690923047160622 15274700 242 17531524257404211018 15276724 80 18410580612333500927 15297060 5 18055632815818015289 15775530 1 18199728375577194249 17909252 39 18266742570113081960 19319366 153 17171240599118870315 20764821 26 17909269087972357327 23559900 14 18339075016082415483 23576562 1 18041010496796171300 244849 19 17773290470277413416 25223398 141 18413106143957427134 3737641 26 18267864076168141093 38695281 34 17831578678611837981 4409770 3 18341050705829525123 463206 1 18124035886323650542 484989 97 18408885114666034121 5171179 24 18271796977600133081 5265222 85 18264204713025884205 70251023 43 18266176308502693618 7237137 82 18409735028078658126 > 810.24 12.78 5.92 1.71 15.09 0.71 -0.27 6.46 4.63 -8.33 0.76 -0.92 -0.52 0.59 > 1792.905 > 439 > 2 5 10 $$$$