52221734 -OEChem-04262403163D 45 48 0 1 0 0 0 0 0999 V2000 0.4942 0.4966 -2.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 1.2927 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 0.1249 -1.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 0.0287 1.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -0.3823 -1.3056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 1.7692 -0.2315 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6069 3.0354 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 0.6350 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 3.5810 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 4.1496 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 -0.8774 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 0.6718 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 -0.9179 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 0.2329 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -0.6856 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -0.2450 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 0.3322 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -1.7261 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -1.8545 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 -2.6521 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 -2.7169 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -1.3098 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 -0.4355 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 -1.4884 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 -1.0586 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 2.0583 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 2.7748 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 1.3590 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 2.8587 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 4.4925 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 3.8233 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 3.8400 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 5.0439 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 4.4315 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 0.4297 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 -0.5861 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 0.7682 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9099 -1.6739 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.9127 2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 -3.3341 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6135 -3.4474 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.6445 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -0.1054 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3522 -1.9700 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0650 -1.2084 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 52221734 > 0.8 > 1 12 3 16 15 13 18 14 17 6 20 5 9 19 4 7 11 21 8 10 2 > 33 1 -0.57 11 -0.15 12 0.71 13 0.23 14 -0.24 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.37 3 0.03 35 0.27 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.03 6 0.48 8 0.01 > 5 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 5 cation 1 5 donor 3 3 4 8 cation 3 7 9 10 hydrophobe 5 3 4 8 11 13 rings 5 5 14 15 16 17 rings 6 11 13 18 19 20 21 rings 6 15 16 22 23 24 25 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 031CD72600000001 > 42.2008 > 56.02 > 10074138 170 18198636445215412321 11370993 144 16916236437845397524 11545043 162 18201435823336094856 11809386 21 18261669281517755794 12166972 35 17749672994819541567 12363563 72 18338807818020017141 12553582 1 18199485418404465127 12616971 3 17024044678800153844 12633257 1 16630245908539780111 12760667 363 18334576867391302043 12788726 201 18336277815762624718 13540713 5 18189921809889208533 13544653 18 18336827597394133629 13583140 156 17702374066672571180 13631057 29 18334010584310962130 13782708 43 18129947776591192470 14068700 675 18259982695200143893 14341114 328 14836127701357889063 14844126 61 18412542085754607275 14848178 5 18186516622583168418 15131766 46 16012455618371922445 15183329 4 15285627798720597203 15188451 53 18335128787731492058 15250474 111 17970902272507679306 15513586 35 12821857609382963195 17349148 13 17968104113977365594 17686467 74 18334008416064984848 17844677 252 18272368647202224248 1813 80 18058182776809342621 18927931 339 18342459218441523335 193927 3 18334299794091321022 20028762 73 18412543249617937382 20775438 99 17181924979209613371 20832881 197 18262521519948064427 21033648 29 17130121154080167168 21304303 282 17903056860329435589 21315759 148 18271524200902698754 2132832 1 18259710007827326164 21344244 78 17129886026343292323 2303208 19 17632303320574906790 23559900 14 17605549067149571279 255183 313 18124330320045245633 3004659 81 17894629292000058775 312425 54 17560814216186510483 32027 91 18048876592382061443 4015057 19 14996576104831396996 4073 2 18270117886722846490 46194498 28 12758306902638634062 463206 1 18189618422437668603 5104073 3 18343580716613867720 563151 74 15697449806416706929 5718773 13 18266734874033796007 57527585 103 16734420147431756955 5924683 9 18338796719355266345 59755656 520 18048310047071450445 613672 6 18341332270911268463 77188 2 18339360889591830061 7970288 3 18338800125497233067 960060 61 15430031076407720118 > 488.69 14.98 3.68 1.47 14.29 4.14 -0.05 -14.92 2.33 -6.01 0.74 0.33 -0.48 0.19 > 1076.903 > 263.5 > 2 5 10 $$$$