1802424 -OEChem-04252403463D 54 56 0 1 0 0 0 0 0999 V2000 -4.5177 -1.8641 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 -0.6220 2.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 3.0291 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -1.9080 1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 -1.0794 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 0.3715 0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 -2.0344 0.0231 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6960 -0.7522 -1.7642 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2906 -2.1729 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 -0.8816 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5160 -0.9335 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 -0.7265 -3.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 -0.3860 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 0.7086 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 1.9300 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -0.9249 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -1.1026 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 3.0953 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -0.3924 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -0.2241 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 -1.4357 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -2.1420 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -2.3106 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 4.3744 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 0.5557 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -1.6365 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 5.1648 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 4.3001 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2003 -2.9786 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1737 0.1752 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -2.2436 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -3.0936 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.7694 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -0.0110 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 0.0391 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4531 -0.8190 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 -1.1705 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 0.1129 -3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 -1.6578 -3.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 -0.6384 -3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 1.1321 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 2.0660 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 0.5707 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -2.8283 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 -3.1279 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 4.7128 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 1.0755 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 0.0229 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 1.3244 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.8148 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 -0.7628 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9355 -2.5025 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.2313 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 4.4244 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 1802424 > 0.8 > 1 22 76 69 58 91 57 75 99 28 87 78 41 81 13 50 94 73 93 59 80 82 52 42 96 37 83 89 54 62 77 25 85 79 66 72 86 97 67 43 49 56 88 95 34 2 64 63 19 36 35 24 23 90 11 92 51 45 70 29 31 14 74 61 98 6 17 60 21 20 68 9 71 32 16 26 7 55 18 84 44 5 38 15 30 39 4 65 47 40 12 48 46 27 33 53 3 8 10 > 34 1 -0.56 10 0.3 13 0.62 14 0.12 15 -0.11 16 0.54 17 0.09 18 0.09 19 -0.14 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.01 3 -0.28 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 53 0.15 54 0.15 6 -0.54 7 0.28 8 0.28 9 0.3 > 7.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 24 27 28 rings 6 1 5 7 8 9 10 rings 6 17 19 20 21 22 23 rings > 28 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 001B80B800000001 > 76.4711 > 40.601 > 11045515 52 18334292067671898501 11101153 10 18411141355697514396 11477941 20 18341338816937156908 12160290 23 17840567220554395689 12166972 35 17821736052440888102 12553582 1 18412537717388258579 12788726 201 18192703449958112507 13004483 165 18412538795282176794 13383661 66 15962854763162685567 13540713 5 17753334171858055746 13590594 115 18409457973109248289 13642711 20 17905899428382907940 13690498 29 17912945902295687206 13911987 19 18188505677999426470 14251757 17 16950556705411135630 14251757 5 18191855748306109309 14294032 229 18052829039423675496 14508225 48 18412258437002419632 14556957 393 18335154072272588388 15131766 46 15579558043646073012 15439362 3 18121780805719440649 15775530 1 17320147832414931178 16087824 20 18193842536344021097 16992727 255 17971461906778198189 1813 80 18131353041801186911 20101258 96 18411145705444298913 21304303 282 17471256610370386477 2132832 1 18187363195592729116 21344244 246 17908979156003989518 23402539 116 18341616988435228402 23419403 2 17535492609775104443 23536364 44 18262510408071208309 23558518 356 17900827041678160802 23559900 14 18265614475230233066 24771750 20 17468211371231027676 26353 1 18270945921356449637 3388396 114 18263939872700254052 5080951 261 17700391612589736722 5081480 168 18336539530091056093 531348 171 17980770333738277614 532947 4 17978239583892636864 5969126 39 18341046338084954100 6669772 16 17691130756861675812 6700243 42 17771939093578067564 7164475 11 18265896865604799866 7471813 234 18410294726968839220 > 542.79 11.29 5.14 1.84 8.81 10.87 -1.2 -11.92 -4.33 -0.99 0.43 -1.87 -0.83 -1.21 > 1161.423 > 300.8 > 2 5 10 $$$$