68954326 -OEChem-03292405223D 46 49 0 0 0 0 0 0 0999 V2000 -4.2222 4.1260 -0.7927 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 -0.1924 -0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -2.8802 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -3.7334 0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -3.3106 0.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 2.0194 -1.6039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -1.5098 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 -1.0828 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 -2.8699 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -0.6171 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -1.0702 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 0.2926 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -2.4142 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -3.3008 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 -2.0139 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1042 1.1913 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.8995 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 2.5034 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 0.7523 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 1.3141 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 2.8642 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 3.4839 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 0.7302 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 2.2837 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 1.1158 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 2.6694 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 -3.3360 -1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 2.0854 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 0.4365 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -4.3510 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -1.7570 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 0.8702 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 0.6261 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 1.7349 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 0.1016 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 3.0850 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 3.7432 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 4.3959 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -0.0282 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 2.7444 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 0.6607 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 3.4239 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -3.6701 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 -2.5246 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 -4.1795 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3980 2.3855 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 68954326 > 0.8 > 1 46 37 28 55 4 3 13 49 17 29 44 62 56 47 12 24 52 40 32 31 53 61 64 9 27 16 54 57 19 35 38 48 21 15 43 26 63 22 50 45 41 33 39 20 60 11 18 2 42 34 30 59 51 58 25 6 5 36 8 10 23 7 14 > 35 1 -0.19 10 -0.15 11 0.08 13 0.08 14 -0.15 15 0.16 16 -0.15 17 0.42 18 -0.14 19 0.16 2 -0.36 20 -0.14 21 0.5 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 39 0.15 4 -0.31 40 0.15 41 0.15 42 0.15 46 0.15 5 -0.31 6 -0.62 9 0.31 > 5 > 7 1 2 acceptor 1 3 acceptor 1 6 acceptor 6 20 23 24 25 26 28 rings 6 4 5 7 8 9 15 rings 6 6 12 16 18 19 21 rings 6 7 9 10 11 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041C28D600000001 > 105.9363 > 35.559 > 100830 39 18337107994846061112 10411042 1 17544758288393930835 10670039 82 18264785426974195316 10675989 125 17761768464745240129 10937287 8 18267305339910303801 1100329 8 18052546473725478034 11135609 187 18337662020073966213 12107183 9 18116697548894624970 12390115 104 18410301332486225924 12422481 6 17458622286060527804 12788726 201 17903090158930409550 12930653 34 18411141367627621446 13140716 1 18264211313957815499 13540713 4 18337684035290257447 13590594 115 17547578072157152520 13965767 371 17751073622198475597 14251764 38 18410853244141535790 14251764 75 18198633129295301513 14466204 15 18341045311572466128 14713325 29 18337677541140866091 14848178 96 18340483344607288528 15439362 3 18195807371473741076 17844677 252 18191309488864559920 19246450 95 17609742368396566680 19309040 13 17774448178791398333 21033648 29 17532938186703458077 21033650 10 18117582806158129660 21279426 13 18271816688180610590 22122407 14 17406570112938574337 22956985 138 16169478256687384131 23559900 14 18199470957403488814 24771293 8 18270133430584622243 283562 15 18337107986071471419 3117164 225 18261661577032456650 3380486 145 18193007130618272979 4144715 1 18334862723509643722 469060 322 18193297388396006497 474 4 18051967031413663881 5372103 7 17242984940434860221 550186 7 18199199553776038358 6677587 24 15801231558096314695 7288768 16 18262246538476790817 7808743 9 18409165540863635768 9849439 229 18337114441186005013 9981440 41 18409163316234022659 > 542.27 12.3 5.67 1.22 15.92 1.09 0.04 -12.56 -0.78 -4.03 0.01 -0.44 -0.66 0.97 > 1200.063 > 293.2 > 2 5 10 $$$$