51185902 -OEChem-04262413173D 43 45 0 0 0 0 0 0 0999 V2000 0.6339 3.8685 0.0363 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 -1.4112 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.1242 -0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 0.2439 1.8131 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 -0.9697 1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 1.2936 -0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 2.3876 -0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 -1.9856 -0.2912 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7781 0.6937 -0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 0.7606 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 1.7023 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 -1.0695 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 1.0338 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 -0.4280 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 0.1189 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -1.3430 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 2.3512 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 1.7991 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 3.0604 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 1.3124 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 -0.0064 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -1.1438 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4409 -1.8872 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 -2.0311 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5710 -2.8995 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2782 -2.4809 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2972 -3.0943 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 1.9406 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 -0.6613 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 0.3977 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -2.2649 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 2.4744 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0817 2.3323 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 3.6241 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 3.3232 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0014 -2.8274 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 0.4014 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8565 -2.0536 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2107 -3.7270 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5699 -2.8201 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2808 -2.9707 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8224 -3.9906 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4248 -3.2080 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 23 2 0 0 0 0 6 11 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 36 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 51185902 > 1 > 1 54 60 31 79 49 50 67 73 3 55 29 81 71 56 46 68 57 23 44 33 65 63 21 13 74 78 37 66 5 39 83 28 77 27 69 4 70 82 51 34 30 42 80 52 20 72 84 45 53 48 15 85 14 35 61 32 75 19 25 38 8 10 59 40 24 87 7 47 2 58 17 16 64 62 9 12 43 11 36 41 22 18 86 76 6 26 > 38 1 -0.08 10 0.05 11 0.17 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.44 18 0.36 19 -0.11 2 -0.28 20 0.57 21 0.71 22 0.05 23 0.57 24 -0.15 25 -0.15 26 -0.01 27 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.37 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.73 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 6 11 17 19 rings 5 2 22 24 25 26 rings 6 10 12 13 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 030D08EE00000001 > 54.9361 > 50.748 > 10 15 12031794678107445087 10411042 1 18410292506054606636 10669705 251 18201726115670603654 11409948 8 18271231804245830152 11578821 258 9942650009129924946 117089 54 18409455769015623363 12120059 9 18189872285063370842 13248334 5 18121500425643580820 13533116 47 18197783404712616385 13782708 43 18186517730979889613 14178184 131 18201432614511280919 14428016 167 18410570682401494915 14671636 106 18411420597222484046 14931854 50 17313099743926959155 15152005 304 18339092526850003070 15347591 1 18410012152418307813 15510800 12 18114467850560794675 15530120 55 14925377319427630939 15803439 3 14345801543287028392 16990366 60 18334571356800321810 16992779 147 16341992482153076288 17492 89 18411419540212857301 1768 4 9007060201908816311 190975 80 18413105070278887000 20028762 73 18272091629969297279 20165401 70 18270116963205352951 2026 5 18334575711507646731 20691028 202 9439101149496392010 21130935 74 18342457062294360633 21197605 99 18271809068181224926 21307412 95 17531250604179994491 21585482 111 10231767681910159339 21682296 61 18409452509873319713 22002106 203 18340756126560123346 23522609 53 18050605994801671501 25222932 49 18408038498812081326 270888 7 9511460017666420548 2747138 104 18200871774092858144 2748736 6 9439403493396751919 2835820 33 18408881829543372338 3383291 50 18408038532998221019 3504750 166 18201721765458828613 3627633 1 18337107839637155036 3633792 109 7997977890816417396 393628 194 10159683699387313403 406291 66 18411981386296003239 4461854 278 17846216683150199646 465052 167 18343024410399853060 54039377 194 18410296895974984958 5718773 13 18409448089581910299 5937810 71 11314311616233997839 59682541 35 18130777959472288394 636775 72 9438814185414158118 636775 8 18339932490236607430 6691757 9 15769482188743673693 7970288 3 18410855434506414951 96874 4 18129940213100822351 > 516.1 25.57 4.16 0.97 5.03 1.28 -0.14 -34.28 -3.27 -0.7 0.13 0.88 -0.29 0 > 1097.421 > 287.8 > 2 5 10 $$$$