13887317 -OEChem-09042103003D 56 60 0 1 0 0 0 0 0999 V2000 0.5882 0.7360 2.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -1.1267 3.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -4.6004 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -2.4416 -3.7066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 4.9111 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 3.6016 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -0.3117 0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4701 0.3657 1.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5694 -0.6910 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 -0.0427 2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -1.4439 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 1.5803 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -1.4847 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.1643 3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -1.4204 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -2.5127 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -1.6321 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 -0.9759 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 1.4478 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.8307 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -2.1425 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -3.5578 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -2.4652 -2.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 2.5675 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 3.9505 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -3.5340 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 3.8189 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -1.5864 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -0.2222 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.6779 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 0.1332 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 1.9689 -2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 1.4242 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 2.3421 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 0.4363 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.3193 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 0.3570 4.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -0.5877 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 -2.5532 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -2.2553 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 0.4783 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 2.9551 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -3.1585 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 2.4586 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 4.9192 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -4.3450 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -2.1597 -2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -0.6065 4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -5.2309 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -1.6321 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 5.6909 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 0.3991 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -0.5731 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 2.6797 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 1.7001 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 3.6863 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 48 1 0 0 0 0 3 22 1 0 0 0 0 3 49 1 0 0 0 0 4 23 1 0 0 0 0 4 50 1 0 0 0 0 5 27 1 0 0 0 0 5 51 1 0 0 0 0 6 34 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 42 1 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 M END > 13887317 > 0.8 > 2 5 16 15 18 17 7 14 6 11 12 9 10 4 1 8 13 3 > 54 1 -0.36 10 0.08 11 -0.14 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.18 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.18 29 0.03 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 6 -0.53 7 0.29 8 0.42 9 -0.14 > 4.6 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 11 15 16 22 23 26 rings 6 12 19 20 24 25 27 rings 6 29 30 31 32 33 34 rings 6 9 10 13 14 17 18 rings > 34 > 0 > 2 > 1 > 0 > 0 > 1 > 320 > 00D3E75500000002 > 107.313 > 55.925 > 10369192 42 17980223081083078544 11445158 3 17985861209602215271 11578080 2 18042991820711450630 11607047 403 18189892196679987719 12128747 34 17386828626321179584 12156800 1 16108062186996057907 12160290 23 16732706060802739883 12633046 712 17974033677070207011 12788726 201 17398664606679825386 13004483 165 14617662253128056559 133893 2 18130792235168529314 14114206 34 17549014081620031870 14955137 171 13190895326045278746 15163728 17 18262234542459046532 16114785 44 14352339170827398638 17899979 19 18340474592524087074 19319366 153 17271762586447382930 21033648 144 17405711858108168952 21033648 29 15648983397766819357 23419403 2 18191048753699002347 244849 19 18187093818979858891 25019877 29 17193506091955086807 25223398 141 16906308037104970503 26353 1 17771628945251832846 3380486 77 17841140052816887783 376196 1 17755258496761996429 44802255 64 17903917005113761476 46194498 28 18342448236653350351 5080951 261 17408797079372399928 5081480 168 18198351649790969205 550186 7 17605270890360058212 9981440 41 18120068805410107129 > 664.49 7.74 5.67 3.68 1.57 1.38 -1.37 6.69 2.43 -7.59 2.66 3.51 -1.2 3.9 > 1490.237 > 351.4 > 2 5 10 $$$$