43816465 -OEChem-04232417193D 41 44 0 1 0 0 0 0 0999 V2000 -5.8267 -1.5589 0.2830 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 2.7295 0.7731 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0649 -2.7942 0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2324 -1.5472 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 0.2544 0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.6032 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 -0.3936 -0.6353 N 0 0 1 0 0 0 0 0 0 0 0 0 1.3845 0.4182 0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 0.6445 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 0.9469 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 1.9394 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 1.1985 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 -0.1380 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 1.6764 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 -1.0440 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 0.7835 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -0.5680 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 -0.8287 1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 1.2476 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 2.5367 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 1.0929 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 -0.6413 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 -0.8159 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 -1.9044 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8539 -1.4756 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7896 -0.1554 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 1.2501 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3560 0.9196 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 2.8860 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 2.1254 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 2.7180 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -2.0983 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -1.2714 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 -1.5024 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -0.7413 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 0.1369 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 3.3606 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 1.3441 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 -2.8864 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 -2.0559 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5332 0.5917 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 22 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 43816465 > 0.8 > 1 50 49 45 37 59 26 54 43 25 53 28 32 30 38 44 55 9 17 41 57 27 24 22 40 21 33 56 48 42 35 31 20 52 39 23 34 12 29 16 47 51 18 36 15 58 11 46 14 19 13 2 6 10 5 4 3 7 8 > 34 1 1.33 10 0.36 11 0.14 12 -0.14 13 0.2 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 0.11 19 0.17 2 -0.08 20 -0.11 21 0.44 22 0.71 23 0.05 24 -0.15 25 -0.15 26 -0.01 3 -0.65 31 0.15 32 0.15 33 0.15 37 0.15 38 0.37 39 0.15 4 -0.65 40 0.15 41 0.15 5 -0.28 6 -0.57 7 -0.69 8 -0.57 9 -0.49 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 2 8 19 20 21 rings 5 5 23 24 25 26 rings 5 7 10 11 12 13 rings 6 12 13 14 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 029C961100000001 > 61.0522 > 45.775 > 11315181 36 18343021077420847969 11524674 6 17131832088330224463 12166972 35 18187088360466926252 12516196 113 18202279191762605976 12760667 363 18341896303243440075 13288520 33 18410009927587363861 13402501 40 18412544301900014998 13668630 136 18412263905234174990 13673619 4 18334859428398789005 13685833 64 18342176674434531144 13690498 29 18260261945478831837 13782708 43 18335136522439798610 14123256 34 18413673504646932830 14178184 131 18059008505383813167 14420673 8 18410295826564992643 15183329 4 16226046682911515018 15352257 5 18411139151419267258 15419008 91 18264466478371526932 17780758 139 17846785096527776275 17844677 252 18409733988950364509 18608769 82 18335421291867922235 18927931 339 18113335332668439355 20281389 69 9511454529357300606 20554085 129 12685371924814692932 21033650 10 17023178280643814421 21049683 271 18411703227519802992 21130935 74 18130223877576813522 21150785 3 14273737369606582563 21267235 1 18410857672157800985 21623969 137 17988927756185060958 21682296 61 18412266160039147171 22224240 67 15985093108116018694 22288116 15 14201692991040502769 23198884 109 16370728110453308772 23522609 53 18053416376460236289 23559900 14 18340476850606525496 24771750 20 18120662594194812188 3004659 81 18260264140745267760 335352 9 18410848833912035581 3383291 50 18410292531787643578 4107672 100 17895191048158450133 439807 62 18335142007118537814 46194498 28 18040432226831522460 465052 167 18202847656369503188 5104073 3 18060701697202305640 59682541 35 18130213923134851490 6138700 20 18410854334878664678 636775 8 18041571311728807058 6691757 9 15123787401521606765 8863177 126 18339360884847820435 999808 66 18334864921930856155 > 504.35 21.73 2.6 0.94 22.39 0.48 0.21 -14.26 -1.19 -0.9 0.24 -1.19 0.09 2.05 > 1082.7 > 282.1 > 2 5 10 $$$$