54737213 -OEChem-04162416223D 34 37 0 0 0 0 0 0 0999 V2000 1.6349 2.0155 -0.0005 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0100 0.6697 -0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 2.7549 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -1.8414 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -1.3253 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 0.8981 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -0.5364 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -0.3431 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 0.6945 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 0.9851 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -1.6851 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -0.2392 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 1.4054 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 -0.0022 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 -2.7335 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -1.0019 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 0.4595 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 0.1122 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 0.1103 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 0.3391 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 0.3371 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 -2.6740 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -2.2976 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -3.6577 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -2.7569 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -2.7563 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 0.7127 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 0.0270 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 0.0236 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 0.4282 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 0.4247 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 2.8782 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 M END > 54737213 > 0.6 > 1 > 29 1 -0.08 10 -0.01 11 -0.14 12 -0.15 13 0.31 14 0.12 16 0.14 17 0.62 18 -0.14 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 0.15 25 0.37 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.57 5 -0.49 6 -0.57 8 0.06 9 0.3 > 1 > 8 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 10 rings 6 15 19 20 21 22 23 rings 6 5 8 10 14 17 18 rings 6 6 7 9 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0343393D00000001 > 62.3455 > 40.743 > 10 15 17894910788857976304 10411042 1 17906734705460668062 10906281 52 18130523988432335028 11045977 3 17968104139588803891 11089746 13 17561081445183455152 11405975 8 18410292545120379442 11578080 2 17201058538647105546 12166972 35 18411701019473583121 12236239 1 17989767796159077669 12403259 415 18040708148072244501 12788726 201 17489040283252747272 13140716 1 18338802324324666930 13167372 99 18272093742998189889 13533116 47 17989207010874643202 13583140 156 17386002901499007225 13675066 3 17894633690257261058 13760787 5 18341892995628096108 13862211 1 18339638949873809414 14341114 176 18187372034092228705 14790565 3 18339648849720945665 15081414 286 18334577979587878580 15099037 51 18410291406384216662 15183329 4 18201723946331452940 15196674 1 18338799017268388038 15788980 27 17822292400596843879 17349148 13 17988929967686704760 17844677 252 18335143063786351605 18335252 114 18339912745929251093 19141452 34 18410009970183615494 19489759 90 15339121230161257531 200 152 17846494837920997143 20612939 158 18412263943234895612 20645477 56 18186797019290609212 21033648 144 18269262620509698540 21033648 29 18114445821658118069 21033650 10 16413823481610146480 21236236 1 18338797793582965037 21267235 1 18338241466769313814 21279426 13 18192427476787301740 21859007 373 17896577528305910476 22224240 67 18259706701619853555 23402539 116 17989485204179672605 23536379 177 16415480424205658751 23559900 14 18341893030873843440 23569917 315 18272375265394341975 23569943 247 17556595252510916454 29717793 49 17704076183544478836 3004659 81 18334576833247523046 335352 9 18411139130519223182 34797466 226 14548736248161799832 34934 24 18338793528727198312 350125 39 18337955584523473060 3545911 37 18408887369149045284 404807 14 15260631286547480382 4073 2 18042127716552651898 4340502 62 16732700540883028283 474 4 18343586244057026067 5104073 3 18336824316339644706 542803 24 17704356571609568161 59755656 520 18410007746134634071 633830 44 17095519660360562882 9981440 41 16837660144578389033 9996256 80 18340205301794971519 > 448.2 14.29 2.12 0.87 4.56 0.36 0 -2.66 0 -2.29 0 1.16 -0.08 0 > 1003.382 > 241.6 > 2 5 10 $$$$