24819213 -OEChem-04232417273D 55 58 0 0 0 0 0 0 0999 V2000 4.9179 0.8935 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -3.7776 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -2.2144 1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 -0.4891 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 -2.0401 0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 -2.9895 1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3079 2.5608 1.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -0.1398 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 -1.4095 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 0.2958 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -2.5163 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -0.8447 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -2.7502 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 -2.2366 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 1.4169 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -0.9889 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 1.3543 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 -1.0255 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 2.0252 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -0.0773 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 1.8942 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4127 2.4812 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3503 0.3412 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5829 0.8586 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5657 2.0366 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 0.0110 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 1.5192 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 2.3668 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7757 0.4842 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7395 2.9598 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -0.3719 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -1.1802 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -1.7495 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 1.1627 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 0.6317 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 -2.8370 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 -3.3879 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -0.5215 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 -1.1238 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.1820 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2409 0.8859 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 2.1142 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 0.9064 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -0.0406 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3537 1.8565 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3095 2.9168 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4775 -0.9097 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 1.8389 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4122 3.2802 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6274 -0.4672 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9744 1.2438 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6584 0.3679 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5635 3.8358 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6274 2.4521 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9453 3.3289 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 19 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 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 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 24819213 > 1.2 > 1 110 166 140 73 124 158 5 24 128 116 120 61 78 127 145 149 83 85 65 164 111 97 126 27 57 98 93 150 94 48 51 162 40 55 104 68 20 77 105 37 159 134 122 11 137 113 74 161 41 153 63 39 100 71 72 133 21 117 43 26 13 165 49 54 67 23 125 87 138 52 58 44 135 143 45 96 75 82 10 108 160 59 151 141 15 147 155 36 106 17 123 7 60 22 8 129 34 56 101 25 130 33 142 46 152 109 29 35 146 118 99 42 64 119 14 115 28 9 50 19 112 81 66 114 3 154 107 47 139 103 70 16 136 89 12 163 90 95 4 80 53 18 144 69 62 30 84 156 86 76 88 31 131 32 79 92 91 132 38 121 6 157 148 2 102 > 36 1 -0.36 11 0.3 12 0.3 13 0.72 14 0.2 15 0.08 16 -0.15 17 -0.15 18 -0.04 19 0.16 2 -0.57 20 0.46 21 -0.15 22 0.16 23 0.08 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.02 30 0.14 4 -0.36 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.41 7 -0.62 8 0.28 > 8.2 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 3 6 14 16 18 rings 6 23 24 25 26 27 28 rings 6 5 8 9 10 11 12 rings 6 7 15 17 19 21 22 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017AB60D00000001 > 87.3694 > 45.677 > 10006869 2 18411696561745325094 10280341 67 18411690011377620664 10533779 1 18336256899014339973 10835480 77 18408888446721639035 10838868 160 18339353085609814745 11135609 187 18412263917929250953 11273773 42 18342457037320914317 11297010 23 18060145332572842334 11409948 41 16127831665048418780 11672396 167 8430304729129278745 11761917 87 10951755431524953509 1200032 147 18333729118019248914 12047536 79 15937512776925593787 12522641 68 18343303694965024095 12821665 9 18413387632283315023 12838862 33 18335127722252899476 13248334 5 18193276282764560210 13530399 1 18129388095430130977 13540713 4 18263668228186667963 13947947 74 18202283610540519536 14117953 113 18408329900022865428 14359421 15 12463577252904824237 14931854 50 17775010080835616128 15152005 77 10809337862926211641 15183329 4 17275106094460547041 15289351 153 18343303644294704424 15347591 1 18410856572731751546 15350500 55 18260830405679945780 15803439 3 16988847193707143966 16994733 274 18334572451922036531 1768 4 18409740547803068185 1818759 1 10519988187831145404 19246450 95 12540682714301333467 19301679 30 11314299525885215314 19438510 23 18259704514653422722 2026 5 11023844855165065844 20609170 114 17459757115468168699 21033648 29 17749116586080589611 21298829 104 18409451392396307180 21365058 113 14189564248674400347 21585481 151 7853577923953000177 21647283 7 17677340548871859184 22864921 267 14562798907718971632 23516275 100 18334294232188886069 23569943 247 10375875165273427741 24771293 8 18259984873328980917 249057 25 17630893694364067299 25269216 80 17274528936971634823 270888 7 18409450293069139666 2748736 6 18409727369925349848 2851757 15 18410577305530929898 306946 40 17022890235105035277 3504750 166 10809347754947082251 3862424 121 13254218567042045933 3918712 181 18410006611672716633 393628 179 18341043107758780256 393628 194 18334298712066024893 406291 66 10015866465940324412 4073 2 18334298644100850379 4112364 45 17822281349957735194 5283384 27 18114177536673003829 54039377 194 9799698103954270440 5470011 282 13973967619032501896 5718773 13 9511462212637081120 5937810 71 17917720067893833025 6327066 14 18411702114521237182 636775 8 8790620221442665896 6691757 9 15647335290504402411 6712543 237 14779268613854277001 9831232 110 9151186350187174104 9896288 288 17824269421753214114 9961470 85 18053097608214085296 9980921 177 18040983013800915578 9980921 7 17967531316011763631 > 578.97 30.32 3.88 1.16 12.49 1.54 -0.1 -37.21 -6.91 -2.47 0.42 -0.02 -0.06 0.61 > 1243.362 > 318.4 > 2 5 10 $$$$