60567834 -OEChem-04202403553D 47 49 0 0 0 0 0 0 0999 V2000 -3.3337 0.5778 -1.3667 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 2.9950 -0.2022 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 -2.1043 0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -2.0132 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -0.7059 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 0.3419 -0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 1.2853 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 1.3876 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 2.7403 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 2.6818 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 3.5531 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -1.0568 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -1.5085 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -1.8888 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 -2.7923 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 -3.1727 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 -3.6244 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -1.0369 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 0.0277 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -0.3137 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 1.3684 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 0.6856 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 2.0262 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 2.3677 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 -0.9382 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2188 -0.8830 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 0.6840 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0630 1.4927 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 0.5287 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 2.9409 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 3.0217 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 2.4742 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 3.1794 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 4.5104 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 3.7757 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 -1.5682 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2251 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 0.2017 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 -3.8216 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 -4.6240 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -1.3666 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.6838 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 3.4121 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 1.1281 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6502 -0.2928 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -0.4283 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6326 -1.8945 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 23 1 0 0 0 0 3 18 2 0 0 0 0 4 25 2 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 60567834 > 0.8 > 3 36 77 172 118 55 128 43 86 76 44 56 164 32 45 117 74 137 160 148 46 80 72 131 126 75 62 18 173 144 39 48 54 134 177 68 106 162 66 59 146 71 170 73 120 151 90 178 102 125 158 53 14 161 95 147 78 97 153 114 20 140 163 166 103 101 150 156 149 116 70 124 96 176 12 13 141 107 79 154 168 171 98 127 169 133 175 167 152 123 67 52 121 64 69 143 142 65 92 7 17 50 159 61 19 89 113 108 165 112 157 35 139 174 81 88 57 22 33 94 115 58 100 60 104 122 130 38 11 135 91 16 40 111 105 37 8 15 145 51 93 138 49 119 41 30 84 85 155 31 136 132 110 109 47 29 82 87 26 83 129 63 42 1 6 99 27 9 25 2 34 5 28 10 21 24 4 23 > 31 1 -0.33 12 0.1 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 0.09 2 -0.19 20 -0.15 21 -0.15 22 0.12 23 0.19 24 -0.15 25 0.57 26 0.06 3 -0.57 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 5 -0.55 6 -0.55 7 0.23 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 7 8 9 10 11 rings 6 12 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039C311A00000003 > 79.0432 > 35.522 > 10050765 1 18410856612103160856 10669705 162 17774171076803402774 1100329 8 18120930616383885515 11014199 57 18190744322296590021 11405975 8 18410009953309499946 12107183 9 18191577554436317482 12788726 201 18263069085202388363 12954195 1 18410853278760087903 13073987 5 18339642360299154728 14341114 176 18262800808106082071 14347332 77 18341327915656265431 14713325 29 18412548730217187875 14790565 3 17834396717890564417 14866123 147 18337953393963213978 14931854 50 18268407111197260901 15021287 119 17386014957440909460 15183329 4 18408318861655707590 17844677 252 18338240474178174910 19311894 1 18411700959058873081 20775438 99 16332112412315821279 21033648 29 17560219406560930546 21236236 1 18412262847901917735 21279426 13 18411981343488125292 221357 26 18268424810013629983 23559900 14 18192140706131875282 283562 15 18190172580872336763 3004659 81 18114177580234976518 335352 9 18410291372435824820 3459 83 18128254485117123902 350125 39 18409449189747932203 3610482 184 18187947087258001820 4214541 1 18410009965804193607 444769 64 18264212418138755714 445580 125 18411139121464850306 460360 51 18338255802890119510 497634 4 18187924036221278135 5048184 11 18337951199884005889 5104073 3 18339919415701777488 5283173 99 18411981369046977802 531348 171 18059852861509585023 559249 180 18413387614338743070 59755656 520 18334853884223218349 6328613 192 18408610245301740492 7226269 152 18059574625033024504 > 509.94 14.44 4.5 0.91 19.74 0.12 0 -1.25 1.83 -5.84 -0.53 -0.92 -0.19 -0.32 > 1074.753 > 288.9 > 2 5 10 $$$$