70674584 -OEChem-04262407413D 62 66 0 1 0 0 0 0 0999 V2000 6.1594 1.8996 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 -1.2276 1.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 3.0623 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 0.5046 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 -3.7662 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 1.9064 0.9341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 1.0487 -0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -2.1063 0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 1.1540 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -0.3989 0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9606 0.1413 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -0.2334 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 1.3326 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 1.3854 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 0.0532 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -0.8644 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -0.7125 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 1.9275 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 -1.2188 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 2.2568 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2815 0.6990 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -0.3177 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 -1.6089 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -2.4760 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -2.4007 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -2.0465 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 -3.7494 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -3.3278 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 -1.1581 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 -4.1786 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -0.0991 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 3.2816 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 3.5935 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2151 3.5565 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 4.0879 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.5578 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 2.1811 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 -1.7129 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -0.6000 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 -1.6042 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 3.2932 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 2.2396 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 0.3972 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -3.0047 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 -3.0611 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 -2.1027 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 -1.6666 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -4.4370 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -0.7049 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6481 -1.7160 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 -5.1827 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4527 -0.4407 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 -4.6781 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 4.6688 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 3.0907 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 3.2630 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 4.6290 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2340 3.1996 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 3.0555 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 5.1656 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7971 3.8318 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 3.8574 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 47 1 0 0 0 0 3 18 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 53 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 24 1 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 17 38 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 70674584 > 0.8 > 1 3 8 6 20 17 14 5 10 15 11 16 13 12 19 7 18 4 2 9 > 36 1 -0.43 10 0.48 11 -0.14 12 0.08 13 0.44 14 -0.12 15 -0.14 16 0.34 17 -0.15 18 0.62 2 -0.68 20 0.42 21 0.66 22 -0.15 24 0.31 26 -0.14 27 -0.15 28 0.08 29 0.2 3 -0.57 30 -0.15 31 0.33 32 0.28 38 0.15 4 -0.57 43 0.15 47 0.4 48 0.15 5 -0.53 51 0.15 52 0.06 53 0.45 6 -0.22 7 -0.47 8 -0.62 9 -0.51 > 5.8 > 14 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 acceptor 1 9 acceptor 4 32 33 34 35 hydrophobe 5 7 12 13 15 16 rings 6 1 10 11 14 20 21 rings 6 23 24 26 27 28 30 rings 6 7 11 12 14 17 18 rings 6 8 15 16 22 23 24 rings > 35 > 1 > 0 > 1 > 0 > 0 > 1 > 16 > 0436689800000001 > 104.4496 > 71.297 > 10050765 1 18410579517818466868 10906281 52 18041289850348647950 11135609 201 17987528005628198249 11136131 41 17899130508859668219 12107183 9 18262231127865113610 12128747 34 18202560674806959776 13383665 225 18189069702443719668 13782708 43 11530486631582770332 14020679 6 17603599503620471283 14790565 3 18193276287179566943 15021287 119 16950563285343568885 15064981 113 17989203742166921471 15183329 4 18187077386535295454 15419008 42 18059301945901429790 15776043 110 18040718047787219833 16067689 134 18122635950296476148 16112460 7 18334293154135022601 17844677 252 18263368151610840430 19246450 95 17828744167378092272 19301679 30 18193288592230150395 21130935 74 18337382829987910106 23522609 53 17822874060003418044 23559900 14 18264200486677363614 23569914 152 16839688339846862564 23569943 247 16662302106134907738 24771293 8 18335415812318035508 3004659 81 18041276690653489646 3117164 225 18409171008436098576 4073 2 18409731781379190490 4144715 1 18410302431634129474 4197921 191 18115593789022024837 460360 51 18189355604413236862 5028188 123 18337401522128505668 5104073 3 18262790887048029360 6086070 43 16343687838276706482 6700243 42 11315435213927451331 7226269 152 18131633353163676273 9981440 41 18335994056702271697 > 670.12 17.94 5.51 1.14 9.3 0.34 -0.25 -9.99 -4.24 -11.21 -0.91 0.48 -0.5 -1.27 > 1484.225 > 359.3 > 2 5 10 $$$$