52722166 -OEChem-04262407193D 48 50 0 0 0 0 0 0 0999 V2000 -6.0712 0.5443 -1.5310 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 1.1245 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 0.5669 0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7885 -2.0829 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 3.0301 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6051 0.2820 0.9922 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 1.7572 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 0.9879 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 0.8630 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 1.9130 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 -0.4671 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 -0.4845 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2538 -1.1930 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4627 -1.2563 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9650 -1.9486 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5764 -1.9814 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 0.3936 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 1.8164 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 0.8948 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8171 0.0662 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7003 -1.2635 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 1.2695 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 -0.9361 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 0.8347 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -1.7646 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3466 0.4618 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5829 -3.4279 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 2.4357 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 2.3982 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 0.3049 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 0.3432 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 2.5364 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 2.5607 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5632 -1.1722 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1678 -1.2891 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8334 -2.5178 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1418 -2.5748 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 1.9301 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 -1.3625 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 2.3361 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -0.2143 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 -2.7843 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6234 1.0162 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3726 -0.5872 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3379 0.8968 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9036 -3.9654 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 -3.4741 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5517 -3.9353 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 18 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 52722166 > 1.2 > 2 18 83 27 58 68 63 28 54 72 71 23 84 73 77 13 59 82 40 49 19 52 37 26 62 41 36 75 56 1 24 5 29 45 51 3 46 50 8 64 6 78 44 60 39 38 33 48 17 16 22 55 81 43 25 70 12 42 65 9 30 35 15 79 74 66 21 4 10 32 34 31 47 20 7 76 11 61 80 67 53 69 57 14 > 35 1 -0.08 10 0.28 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.03 18 0.71 19 -0.15 2 -0.43 20 0.08 21 0.08 22 -0.18 23 -0.15 24 -0.14 25 -0.15 26 0.28 27 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.18 9 0.2 > 9 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 9 11 12 rings 6 11 12 13 14 15 16 rings 6 17 19 20 21 23 25 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032479F600000002 > 79.2881 > 35.599 > 10 15 12679469681760843069 10162869 55 17530966908837203284 11386260 185 16443355311876232692 11607047 141 11959742526294371748 12082328 90 18334572426490226357 125118 31 11095877177424857154 12539765 74 8142082087654543896 13668630 136 18187364315835485909 13685833 64 18411982451157580004 14178184 131 18200874097570660063 14202775 3 18339644422585908454 14251764 18 17846497045281246332 15183329 4 14490188310940347293 15419008 91 18042102375951031645 15510794 2 18408599267275375277 15690457 1 18410571799018378725 16994733 274 10952043438291930717 17134984 74 18040150696109576210 1754908 1 17418091022626085131 1754911 235 11169909489666162163 1768 4 9295290565365270295 1818759 1 18408047312205908547 18335252 98 18412544306780388672 18643901 69 17676489463380387253 190975 80 18272087197536348824 2026 5 18335703823902732667 20721686 124 11602811390373976640 21095123 293 12967129440867569498 21130935 74 18199468767064229992 21197605 99 18271808987172964862 212700 22 18334853948643297443 22149856 69 18200884976368976992 22288116 15 13768217133961975417 23389318 12 18041007271301916924 23569943 247 17758679945800116882 23576562 1 14201981093400034111 2851757 41 18335148613638725427 33532 11 18412544301456604518 3383291 50 18335703866667620947 3633792 109 11025797579373202004 3711267 37 9151174294098591879 406291 66 18411702062770561551 4169191 19 8142091966336981559 44880568 143 17531245028463826917 504579 68 14201393898277040457 504843 32 11169921593681575313 5718773 13 18409732859241785125 5758199 1 12895071821086568405 58083652 198 16702007700460998025 5937810 71 11025782195111961183 59682541 35 18060135461672112040 6126387 218 18059856139603391657 636775 72 11095622074355030947 6691757 9 15769764755016929229 9689198 14 11024106555589443573 9937071 3 18408605877198363019 9953998 17 14692573239365386149 9962374 69 18269547403054111269 999808 66 18408888443254736447 > 531.04 36.18 2.73 1.2 9.54 1 0.34 26.17 5.65 -2.3 -0.36 0.99 0.26 2.73 > 1117.209 > 300.5 > 2 5 10 $$$$