6094748 -OEChem-05062408563D 48 51 0 0 0 0 0 0 0999 V2000 4.3413 -2.8876 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -0.9593 -0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 -0.6366 0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -1.7608 0.2944 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 1.6855 -0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 3.9359 -0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 3.9489 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -0.1624 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 0.4118 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -1.4835 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 0.7581 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 -0.6085 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 0.3283 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 2.1914 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 -2.5883 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 2.5914 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 0.6038 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 -1.7921 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -1.0936 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 1.2821 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 -0.5527 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6922 0.6314 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 -1.7646 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -1.5418 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 0.8717 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 3.1626 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -0.5773 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9093 -0.5231 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 -3.4706 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 -2.6397 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -3.1255 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 -3.3866 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 -2.4189 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 1.5562 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -2.7566 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -1.6543 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 2.1144 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1953 1.5811 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3218 -2.6939 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 1.5356 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 4.6485 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 4.1980 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3681 -1.3254 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3164 0.4218 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2064 -0.6414 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 -3.4429 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -4.5208 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -2.9857 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 29 1 0 0 0 0 2 27 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 26 3 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 6094748 > 0.6 > 1 2 > 37 1 -0.36 10 -0.04 12 0.1 14 0.06 15 0.14 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.09 25 -0.14 26 0.49 27 0.54 28 0.14 29 0.28 3 -0.15 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.5 40 0.15 41 0.4 42 0.4 5 -0.62 6 -0.9 7 -0.56 8 0.01 9 0.49 > 2.4 > 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 cation 1 6 donor 1 7 acceptor 3 3 5 9 cation 5 3 4 8 9 10 rings 6 12 17 18 21 22 23 rings 6 13 19 20 24 25 27 rings 6 5 8 9 11 14 16 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 005CFF9C00000001 > 213.4944 > 55.928 > 10050765 1 18194683666732672776 10411042 1 18266740182507306938 10622 236 17557681841204162767 10673678 19 17533516761689659348 10693767 8 18342727508265047303 1100329 8 18337389456251860018 11135609 187 18265054806975067600 11578080 2 16662310812328852775 12107183 9 18270410386965561209 12166972 35 17822013095000617924 12236239 1 17917430960537878555 12422481 6 17274539802495335215 12516196 113 18411979161286165979 12788726 201 18262235521859056002 12838862 33 18338218467161408528 13402501 40 18334574655240291463 13533116 47 18201719565385631376 1361 2 18342176669892560078 138480 1 18410575132314427296 13862211 1 18409446972848267427 14170010 4 18410853291507378521 14347332 77 18193556671103170294 14681490 219 18336543837610521637 14725015 67 18335692820232794402 14790565 3 18409452492229636121 14866123 147 18052543166874888865 15183329 4 18409731755403483107 15196674 1 18409729556237692235 15400415 2 17474106983124864385 15439362 3 18119247508995551749 15927050 60 17908141328381072502 16087824 20 18337954481360612165 17492 89 18123750855778838966 18335252 114 18410562986853179287 18681886 176 18342167908433212787 19591789 44 18409164424472636969 20028762 73 18272651250953786039 21267235 1 18410860953396621131 21279426 13 18263640676265641925 21478907 32 18338517426274793472 21792934 111 18339629097123913376 221357 26 18335415768861395197 23352939 185 18343024384534805056 23559900 14 18411414054984751808 24771293 8 18127955602780387848 24771750 20 17900274296566957100 255183 451 18128828447757479262 283562 15 18264490589678707504 3004659 81 18114180843834777174 3103668 31 17972315119158787061 3178227 256 18335431187999969963 335352 9 18409449219163519230 3421961 26 18412261774292430360 350125 39 18408322206997809941 4073 2 18041001807924213795 4093350 32 17203335554504376980 4144715 1 18261681484342783123 46194498 28 17603866740627621477 5104073 3 18127965309654189034 5265222 85 17182228448534543996 59755656 215 18335140864720904390 6138700 20 18408886221955167754 > 560.16 15.18 4 0.68 18.91 2.23 0.04 -7.89 1.98 -4.46 0.27 -0.14 -0.22 0.59 > 1245.373 > 297.5 > 2 5 10 $$$$