60566153 -OEChem-04262404143D 49 52 0 0 0 0 0 0 0999 V2000 -1.5379 0.1323 -2.5222 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -2.8732 -1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0368 2.2396 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -1.6084 0.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 -0.1484 1.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 0.2187 -0.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8263 0.3532 0.9549 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 -0.8182 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 0.2187 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 -2.0931 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 -0.3936 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -2.6435 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -0.2409 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -1.8431 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 0.4080 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 0.6280 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -0.7759 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 0.7279 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 1.2004 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -0.7177 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 0.1785 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7161 1.2968 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3268 1.5297 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 0.2950 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 1.1914 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 1.2496 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8709 1.2869 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8513 1.0012 2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.1044 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 0.5855 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 1.0874 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -2.8588 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -1.8674 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 0.3502 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -0.6820 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -2.9767 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -3.5114 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -0.4373 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 0.5462 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 1.3853 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 -1.4635 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7222 1.5624 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0332 1.9733 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4199 1.9339 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3024 2.0624 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8523 -0.3781 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3351 1.0152 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3095 0.0205 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6356 1.7632 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 27 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 60566153 > 0.8 > 1 64 66 44 56 29 43 63 6 33 18 76 47 88 35 41 27 80 55 13 12 81 78 38 60 46 58 54 20 84 36 79 45 52 25 8 26 86 23 49 89 17 53 19 85 34 37 61 28 40 21 69 67 22 87 42 24 72 50 83 7 32 9 70 82 71 75 4 51 68 74 62 31 11 77 14 73 15 57 59 5 39 65 30 16 10 48 3 2 > 35 1 -0.19 11 0.3 12 0.3 13 0.01 14 0.54 15 -0.15 16 0.23 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 38 0.27 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 5 0.03 6 -0.57 7 -0.55 8 0.18 > 6.2 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 donor 3 5 6 13 cation 5 5 6 13 15 16 rings 6 15 16 18 19 22 23 rings 6 17 20 21 24 25 26 rings 6 4 8 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039C2A8900000001 > 65.2362 > 45.779 > 10 15 17603587421945824321 10165383 225 18412262840045323227 10369192 42 18409731767966469599 10483366 6 12607410953904283595 105312 117 18201433727287222454 10674148 151 16558752282647067440 10835480 77 14045446887186745722 10917259 69 9150634370425115747 11200772 48 16271923839565713367 11475781 23 17846495959540425256 11823591 26 18341607097404932175 12166972 35 12035737504565260175 12760667 363 10015586125087947167 12788726 201 16917072105311028523 13073987 5 16009297726597963760 13177829 20 16081091488957603937 13862211 1 9079116665536518408 13914758 101 10231764379311637467 14294032 229 18410007767271756599 14849402 71 16443637912545889676 15052358 14 13326568536994339503 15183329 4 15051737464793129763 15188451 53 12179846108482202467 15510800 12 8646486379295584817 15519825 34 14923953374770733369 1577012 14 18342452638525498659 16126227 98 18410577313977991441 18222031 100 8934998192101188666 18393751 57 17530969094063005427 20105231 36 11743541204339813213 2026 5 8286189540890341129 20621476 66 18409166636633755136 21033648 29 18263354954014902408 21223535 225 17632289047629040112 21307412 95 12463566296922682061 21315764 119 15482671286187396964 21424621 283 17917156009305338953 21756936 100 18060413630162535535 22224240 67 17894633652140866435 23559900 14 17489018388194806570 23576562 1 16486672772066878497 25269216 80 16845277385621833885 2838139 119 17968365841095233364 3004659 81 14045740426721049166 3383291 50 11891341950073763985 3633792 109 13470690338850586418 38570 142 17489592230027203323 392239 28 16226059889967826305 397830 11 16805602538645445683 50009960 94 16228049001672152555 5104073 3 16371560557700984064 5385378 56 18335419033163647610 5718773 13 8646476424019984225 59682541 35 17603594045244538865 59682541 52 16630533891045877654 6126387 218 15574715808129369937 9689198 14 17917438605511223713 9953998 17 16515407361660039225 > 537.29 22.14 2.16 1.72 5.66 1.2 0.29 -17.61 -7.38 -0.99 0.42 -1.42 -0.42 -1.33 > 1171.197 > 292.7 > 2 5 10 $$$$