71457524 -OEChem-04252413163D 72 75 0 1 0 0 0 0 0999 V2000 5.1114 1.6514 2.7633 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 1.5091 3.2161 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 2.7877 1.5978 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0705 -1.9386 -2.7140 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 0.2285 -2.8038 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 -0.9096 -1.6402 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 4.0933 -1.4285 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5583 -2.4804 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 -2.2663 1.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6266 0.3635 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -1.4129 0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -1.4766 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7860 -0.4429 0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8112 0.6151 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5076 1.7978 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 1.7730 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3018 -1.2764 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 -0.0930 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 0.8454 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 -2.7054 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 0.4006 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -0.9500 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -2.1309 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 -1.8081 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -1.6272 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 1.3640 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 -3.9225 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -3.2767 2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 -1.2986 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -1.7183 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -0.5564 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 2.0177 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4386 -0.7383 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 0.4237 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 1.6324 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 0.3326 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 2.9399 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 1.7559 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 2.5547 -2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 1.5695 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 -0.8352 -1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 3.2084 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5415 -1.0848 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6249 0.9004 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8496 0.2797 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8826 2.7449 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9585 1.6419 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6745 2.1692 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5523 2.3813 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2054 -0.7537 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3510 -1.5508 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 1.9029 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 -2.8753 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9063 -2.9959 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -4.5717 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 -3.7254 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -4.5298 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -4.1272 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 -3.6341 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -2.5471 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -2.2105 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -1.0254 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.5168 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -2.5436 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -0.4686 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 1.1469 -2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 1.0971 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 3.4605 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 2.3563 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 0.7070 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 2.0142 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.7662 -3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 17 1 0 0 0 0 8 54 1 0 0 0 0 9 23 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 18 2 0 0 0 0 11 24 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 35 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 65 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 36 2 0 0 0 0 33 41 1 0 0 0 0 34 36 1 0 0 0 0 34 40 1 0 0 0 0 35 39 2 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 42 2 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 42 1 0 0 0 0 39 72 1 0 0 0 0 M END > 71457524 > 1.2 > 1 41 15 54 50 8 44 37 52 48 33 25 30 36 47 46 51 35 53 43 11 45 22 24 29 49 27 31 38 42 21 13 39 28 7 10 17 34 6 40 32 4 19 26 18 14 23 16 2 9 3 20 5 12 > 45 1 -0.34 10 -0.84 11 -0.62 12 -0.48 13 0.37 16 0.37 17 0.28 18 0.41 19 -0.15 2 -0.34 20 0.2 22 0.12 23 0.57 24 0.16 25 -0.14 29 0.3 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 0.14 39 -0.15 4 -0.34 40 1.16 41 1.16 42 0.19 5 -0.34 52 0.15 53 0.15 54 0.4 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.19 72 0.15 8 -0.68 9 -0.57 > 10 > 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 11 18 cation 3 20 27 28 hydrophobe 5 10 13 14 15 16 rings 6 11 18 19 21 22 24 rings 6 25 30 31 33 34 36 rings 6 26 32 35 37 39 42 rings > 42 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04425AF400000001 > 154.1153 > 45.671 > 10165383 225 18409731751498944782 10581848 31 18187927227657110533 11513181 2 17982737669108891486 11828532 37 18339933700626431646 12107698 1 17131837517310907880 12156800 1 12330733477080230160 12788726 201 17385723539335599892 1361 2 18186804698761050224 14020679 6 17530686533092331715 14068700 675 18413112736073239493 14114211 68 18041576736583731578 14955137 171 18060139843087445173 15001296 14 18041845150338003053 15183329 4 11600003258923754907 15264996 19 17841170865292227040 15324884 4 18124894592753518514 15439362 3 17972051485117580036 15840311 113 17989205950170857985 15927050 60 17976268150700359958 15968369 153 17907858754072874595 16728300 4 13253127641259305196 17492 54 17603879917945610766 20642791 178 18116994584021033073 20642791 35 18341891883368606203 21033648 29 18270675484593421898 23559900 14 18413395344963079389 24771293 8 18337942493526283097 2818148 4 17768539287576580882 3411729 13 18343011208039325537 394071 54 18411978053495859817 4093350 32 17346598581806806549 513532 50 18272370867141192638 5265222 85 17110463324858597916 70251023 43 17902513688304799363 86090 222 18411415129043308074 > 786.74 16.24 4.09 2.35 26.47 0.31 -0.37 -1.04 2.2 -2.06 -0.09 -4.68 0.66 0.76 > 1709.731 > 434.5 > 2 5 10 $$$$