8256885 -OEChem-04182403273D 47 50 0 0 0 0 0 0 0999 V2000 -4.4760 -1.2544 -1.9014 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -0.8091 -2.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -3.4584 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6232 -0.1776 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 1.4257 -1.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.6440 0.9047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -1.6861 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -0.2590 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 2.3998 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.9951 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -2.3419 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 0.0842 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -2.2803 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 -1.7746 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -1.4245 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 3.7486 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 2.9692 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -1.7853 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 -1.2374 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 4.7095 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 4.3206 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 -0.7535 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -1.3214 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7957 -1.2467 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6558 -0.6989 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.7036 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 0.0520 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.5159 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 0.1708 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7345 1.2093 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 -3.3926 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 1.7217 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 4.0593 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 2.6810 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 -2.2089 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 -1.2275 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 5.7610 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 5.0698 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -0.8415 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 -1.8542 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -0.2774 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.5872 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 -0.4231 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3262 0.7984 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 1.8162 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7945 1.4772 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3231 1.4105 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 26 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 8256885 > 0.8 > 1 21 19 6 31 11 17 34 15 27 24 3 26 9 7 29 18 14 32 35 12 25 5 22 20 33 23 10 8 4 28 30 16 2 13 36 > 44 1 -0.19 10 0.18 11 -0.18 12 0.63 13 0.47 14 0.03 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.63 7 0.03 8 0.44 9 0.12 > 5 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 14 18 19 24 25 26 rings 6 15 22 23 27 28 29 rings 6 5 6 8 9 10 12 rings 6 9 10 16 17 20 21 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 007DFD7500000001 > 108.9316 > 45.704 > 10006869 2 18267012869664269530 10165383 225 17106266407327552129 11582403 64 15835354174902978448 12156800 1 17610863890945913545 12166972 35 18202001075450191107 12516196 113 18411139147045048754 12788726 201 18335141947574317800 13004483 165 18265326205778874731 13132413 78 18410022026029915795 13134695 92 18409444782816041887 13911987 19 18188220896040316318 14955137 171 18193300652281793314 15210252 30 18260553346415139492 15238133 3 18188789249172826437 1601671 61 18335138695815083002 17980427 23 17775009037247973665 20197701 30 8718827557180610052 20600515 1 18267607843115311710 21033648 29 17989479740918476203 21641784 216 18188224095706302740 21860390 5 18271525419734212932 23558518 356 17758110406754777338 23559900 14 17387697335202384083 24771293 8 18128805516726203368 283562 15 18336268942824681314 3493558 16 17489596679154516912 350125 39 17901399097162891387 35225 105 17766567850042207776 469060 322 18335146354337819304 6443956 14 18339081600563075560 70251023 43 18122629344754079850 9981440 41 17263503983435068314 > 582.54 9.67 4.68 1.69 3.48 6.85 0.37 -4.51 0.05 -0.49 -0.74 0.06 0.14 -0.08 > 1293.035 > 311.2 > 2 5 10 $$$$