162350 -OEChem-05032422243D 51 54 0 1 0 0 0 0 0999 V2000 3.6759 0.8997 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -2.2214 -1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -1.2523 -2.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 0.1286 -0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 3.0851 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 -2.2993 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 2.1117 -0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 0.6368 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 -3.0122 1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7863 1.2364 -0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 -0.9109 -0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1944 -0.9937 -0.8551 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0637 -0.3466 0.3406 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7906 0.3180 -0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0785 0.7793 0.9281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5722 -0.1064 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 2.1412 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.1105 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 1.1232 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 -0.8756 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 1.3538 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 0.3515 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -1.9140 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -0.3430 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -1.5591 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 0.0706 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8096 -0.8795 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1897 1.4149 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1371 -0.4879 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 1.8065 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4909 0.8551 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -0.2968 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 -1.8313 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 -1.0375 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7169 1.0712 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 0.0654 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 2.1245 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 2.4757 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -2.5256 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 -2.1286 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2524 -0.5407 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 2.3122 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 3.1118 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -2.9132 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 1.7492 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -2.3137 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -1.9316 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 2.1769 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8907 -1.2327 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7805 2.8556 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8504 2.1988 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 17 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M END > 162350 > 0.8 > 3 8 6 1 7 5 4 9 2 > 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.42 14 0.28 15 0.28 16 -0.14 17 0.28 18 0.08 19 0.08 2 -0.68 20 0.09 21 -0.15 22 0.08 23 0.47 24 0.05 25 -0.14 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.4 44 0.45 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 6 -0.53 7 -0.53 8 -0.16 9 -0.57 > 4.2 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 16 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 8 20 22 23 24 25 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 57 > 00027A2E00000003 > 100.3221 > 91.399 > 10 15 17822289110826501401 10050765 1 17972323081478760337 10816530 90 17967823781768359916 10835480 77 18271242823892792592 10906281 52 18187938303786078088 11007060 377 18410016538016461787 12236239 1 18202561766350898225 12741549 16 17917703571188031120 12838862 33 18188191161992028365 13533116 47 17632579344641882946 13617811 41 17967257472427573165 13782708 43 14405178461553366469 14170010 4 18411138043317620477 14294032 229 17386566851863772221 14394314 77 18340209571462586281 14556957 393 16200164217669371233 14933364 13 18273214188565260229 15131766 46 16484697026759910112 15183329 4 18059577945416984963 15849732 13 18059855069375534469 18608769 82 18335142055497633507 18681886 176 18272362097276526891 20157964 124 18060138743370030380 21150785 3 17346595275320259749 21267235 1 18409174325137034827 21792934 111 18261659386171614288 21859007 373 17749653135239366653 23516275 100 18339352084630039304 23559900 14 18342737450659955176 23569943 247 18053391997877853939 23576562 1 17677912299370896223 24771293 8 18335695100117253429 255183 451 17487069856244113926 3004659 81 18187087264685763196 335352 9 18333169478963126222 3383291 50 18115311197881955603 34797466 226 17775570840054827789 350125 39 18187643583790012501 3633792 109 18201441350822056201 4073 2 18262519311390934011 4093350 32 17846779598389570302 5385378 56 17894907382753849155 57527293 21 17824244103505681912 5758199 1 18334012770923939625 59682541 52 17632580426905173926 59755656 215 18409168783526682950 6328613 192 18041287659055802573 > 579.27 20.68 2.45 1.08 18.67 0 -0.14 -8.52 -3.86 -1.31 0.49 -1.43 0.34 2.04 > 1280.449 > 307 > 2 5 10 $$$$