56846675 -OEChem-04192410173D 45 48 0 1 0 0 0 0 0999 V2000 0.6201 1.7856 2.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -1.4676 -0.9197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -3.6141 -1.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -4.1636 -0.4839 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 2.2840 -1.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 2.1313 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 0.6282 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 2.3301 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 0.1429 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -0.7133 0.9203 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2658 -0.2490 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 1.4516 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -2.0625 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 2.8837 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 2.7021 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -2.3269 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.0516 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -3.2443 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 0.2718 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 0.2306 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 -3.6024 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 0.8774 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 0.8361 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 1.1597 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 1.7801 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 0.2857 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 0.4700 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 3.3754 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 2.0965 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 -0.8514 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 3.9583 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 2.7524 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 2.5218 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 3.7758 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 2.2210 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 2.5690 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 -4.1308 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 -5.0313 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 0.0575 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 -0.0124 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -4.4873 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -2.7949 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 -3.8234 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 1.1234 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.0499 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 11 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 37 1 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 25 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 M END > 56846675 > 0.6 > 1 4 3 2 > 28 1 -0.57 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 -0.15 2 -0.62 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.07 25 0.48 3 -0.45 37 0.4 38 0.4 39 0.15 4 -0.5 40 0.15 44 0.15 45 0.15 5 -0.56 7 0.14 8 0.06 9 -0.12 > 2.2 > 10 1 1 acceptor 1 3 donor 1 4 donor 1 5 acceptor 3 2 3 16 cation 3 6 14 15 hydrophobe 5 3 4 13 16 18 rings 6 17 19 20 22 23 24 rings 6 2 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0363695300000001 > 78.1535 > 52.576 > 10165383 225 18123777453883237641 105312 117 18336548343089835500 10675989 125 18269272361617403633 10871710 139 16963536685111992996 11370993 70 18409169938973294373 12173636 292 18198356223799107969 12293681 160 17918276476021244864 12403814 3 17688604070614136090 12422481 6 17758152493060131699 12730499 353 18409172074220796033 12788726 201 17612299049882837106 13140716 1 18341629134924527666 13149001 5 18196682655675511926 13583140 156 16661473168397797529 13681431 1 17979350854802921331 13911987 19 17903383427914774206 14713325 29 17975424821398325184 15131766 46 14509147022002680286 15439362 3 18410292485017431908 16945 1 18267879280352583274 1813 80 17340409216248752775 20600515 1 14933191166144457179 21285901 2 17623875794969493478 21330990 113 17694807493358369467 2255824 54 18197209257346697247 22907989 373 17760644063453981716 23419403 2 17540588665401749394 23559900 14 18118399545581196389 238 59 18339078177621729507 25 1 18272096001992381096 2748010 2 18199485426905111802 3060560 45 18338794498973251534 350125 39 18195261124653291794 352729 6 18270695241580113818 4409770 3 17980194506897636638 46194498 28 18191581952762403485 474 4 18411416176925643965 495365 180 18336816495072504457 633830 44 17915767317461217705 6442390 28 18338517551292971283 70251023 43 17333935249146106983 7471813 234 17697868181779733675 7808743 9 18116432746433175092 81228 2 17545316840242046170 8272917 22 18267864982812597877 9981440 41 16481303980793484344 > 488.69 7.44 4.75 1.49 4.46 5.08 0.34 -9.9 -2.31 0.24 -0.94 0.17 -0.48 1.32 > 1078.188 > 260.9 > 2 5 10 $$$$