3712981 -OEChem-05122423323D 49 51 0 1 0 0 0 0 0999 V2000 -0.1102 1.4889 -1.5393 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 2.9179 -1.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.9413 -2.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -0.7905 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 0.6125 -0.6676 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.2596 -0.4520 0.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 0.2422 1.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 1.0973 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1564 -0.8252 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 0.6883 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 0.6375 -2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 1.1213 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 -1.5340 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -1.4558 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 0.4901 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 1.4592 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.4927 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 0.1967 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 1.1661 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 0.5348 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -2.9172 -1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -2.8391 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 1.0890 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 -3.5697 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -0.8123 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0642 -0.0843 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -0.3813 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1134 -0.5145 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 2.1948 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 1.0743 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 0.9638 -2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -0.4476 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 -1.0853 -2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 -0.8953 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 0.2166 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 1.9510 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 2.4036 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 -0.2929 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 1.4350 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -3.4884 -2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 -3.3467 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 1.6868 3.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -4.6470 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 -1.7352 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 -0.4186 3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 0.5200 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4144 0.4777 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9877 -1.0286 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 -1.0939 2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 25 2 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 14 22 2 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 3712981 > 0.8 > 1 129 118 114 100 131 109 56 122 73 115 138 108 117 97 82 22 88 44 74 112 72 79 105 135 76 39 55 6 120 125 9 21 103 113 65 92 126 51 75 107 42 104 66 137 90 31 106 29 119 15 32 80 98 110 95 4 101 102 94 81 7 77 87 13 139 33 19 64 34 70 86 26 53 58 17 84 43 132 134 89 99 54 116 124 23 140 18 133 30 111 16 59 130 71 60 127 38 41 91 10 128 96 14 85 27 52 123 50 49 28 12 25 61 20 121 24 8 62 69 67 5 2 136 11 78 3 63 93 47 83 35 40 45 57 68 36 37 48 46 > 41 1 1.45 10 0.17 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.57 28 0.06 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 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 46 0.37 5 -0.69 6 -0.62 7 -0.55 8 0.5 9 0.2 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 6 12 15 16 18 19 20 rings 6 6 10 17 23 25 26 rings 6 9 13 14 21 22 24 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0038A7D500000001 > 88.5942 > 40.617 > 10692045 39 17417259715053914046 11370993 144 17989483048570196882 11552529 35 17769642428514791462 12422481 6 18263925436766084186 12633257 1 18273208733777517856 12788726 201 17477783728437527655 13004483 165 16911420864642248839 13726171 33 17981632630174917788 13782708 43 14056717938081097592 14020679 6 17774998016567815922 14251764 30 16081377392029669178 15064986 96 18190738626911551571 15238133 3 17561092410303832528 16110190 28 18335986467051901880 17357779 13 8358257046720082159 17974551 9 17559949007993548968 19319366 153 16955383694559562276 20715895 44 14404361464046958249 20771845 38 18115572760614822130 21033648 29 17632033995095169241 21304304 249 17677061243354520707 21403212 168 18342736274255491563 22956985 138 18042982964827516603 244849 19 16700924684989761534 25222932 49 15799665067648613795 2818148 4 17315932223324305206 2838139 119 15123508069185236304 392239 28 17845106241257370643 465052 167 17386870450754535457 5104073 3 18128520747920689256 5265222 85 18335422379412123958 54039377 194 17458345209541895106 6081469 158 14129052634613183667 6786 2 13699755891654703423 7226269 152 16988844951876003264 7970288 3 16877657955435466602 999808 66 17749107747696797242 > 547.53 12.31 2.75 2.55 18.09 2.69 0.57 -3.2 -10.36 -1.82 -0.22 -1.37 -0.68 -0.58 > 1162.363 > 305.8 > 2 5 10 $$$$