645375 -OEChem-05112409243D 59 62 0 1 0 0 0 0 0999 V2000 -2.4621 -3.2033 -1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 -1.3805 2.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4629 3.7169 -0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -2.8796 0.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -1.6592 -0.3095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -0.6899 -0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 -2.0957 -1.4428 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -3.9065 -0.7519 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4532 -4.9154 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 -3.3078 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -4.4564 1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -3.9294 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -2.8528 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -1.6221 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -1.2275 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 0.0783 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 0.4322 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 3.9759 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 2.6188 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.9431 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 0.4855 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 2.2127 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 1.7552 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 1.3300 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 0.6307 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7048 4.1728 2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 5.1019 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.4350 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 1.7357 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 2.6379 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 3.8636 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -4.4708 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -5.1687 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -5.8468 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 -2.5204 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -4.0864 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 -5.2836 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -3.6606 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -4.7323 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -3.5613 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -0.7793 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 4.1017 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 0.6561 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9989 -0.1598 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 2.8691 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8180 2.0558 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 4.1423 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 5.1414 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 3.3917 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 4.9895 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 6.0798 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 5.1083 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 1.1832 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 -0.0531 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 3.1346 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 1.8295 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2459 3.0335 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 4.7739 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1652 4.0071 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 14 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 645375 > 1 > 4 47 6 20 48 12 85 1 44 86 75 34 28 79 63 5 57 24 82 54 49 67 42 2 60 74 8 40 61 16 36 64 76 68 43 59 31 38 15 81 69 11 50 73 51 83 18 55 21 77 78 26 30 46 45 37 7 66 13 17 39 41 80 65 72 32 58 14 62 70 33 56 87 22 19 10 9 29 23 25 71 84 53 52 3 27 35 > 36 1 -0.02 10 0.3 12 0.3 13 0.3 14 0.69 15 0.46 16 0.05 17 0.12 18 0.14 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 41 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 -0.41 8 0.18 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 6 donor 3 18 26 27 hydrophobe 3 5 7 15 cation 5 1 5 7 13 15 rings 6 16 19 20 21 22 23 rings 6 17 24 25 28 29 30 rings 6 4 8 9 10 11 12 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0009D8FF00000004 > 82.0806 > 45.671 > 10937287 8 18410295800135519982 11059845 2 18196344054013745168 11434127 23 18126566949675277956 11476731 118 16972237146920869864 11476731 47 17833819483794899981 11477941 20 17409642594827677158 12107183 9 18335124390233386770 12655364 131 16665102674389494824 12788726 201 18122897887604763359 13398642 44 18197788704491347785 13583140 156 17463410517671519827 13617811 41 18339906213415881861 13947947 63 18198032912031893992 14114206 34 17983272001272810781 14251764 75 18341622468803221705 14790565 3 18410293588522982532 15064981 113 18059291084883368182 15439362 3 18411424978030824508 15463212 79 18409727400069534441 155225 5 18268147750485521156 16067689 134 18336551517824534204 161222 10 18264509419127180724 21033650 10 17755883140495263972 21987483 16 18117859728991980753 23559900 14 17342941438966794253 245318 6 18336274427171137325 4760202 170 16750705843544893021 5171179 24 16679501001887618139 53794403 172 18125726682225781141 550186 7 17984150528702247972 5776283 40 18196118598084239270 6034566 193 18272099262331865281 6201320 215 17981320407622676936 7288768 16 17968093187253822514 9849439 229 18410297999322747837 9980921 221 17901407889678274276 > 600.43 12.08 8.69 1.54 2.25 2.08 -0.44 -22.85 -0.59 1.18 -1.51 -0.2 0.53 -4.18 > 1285.113 > 330.5 > 2 5 10 $$$$