45488556 -OEChem-05082423313D 48 51 0 0 0 0 0 0 0999 V2000 -0.9123 -2.7359 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 2.4692 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.2653 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 1.5575 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 -1.3288 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -2.4752 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -1.7137 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -3.7211 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -3.2327 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 1.8086 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 2.2416 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 -0.6400 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 0.6730 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 3.3087 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 3.7488 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 4.0844 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 -1.5381 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 1.2738 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -0.9573 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 0.3996 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 0.9403 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 -1.7790 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9097 0.1200 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -1.2381 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.3858 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -2.3247 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -2.5765 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 -1.2186 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -1.4492 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 -4.2266 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -4.4392 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -3.5087 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -3.6845 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -2.0860 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 1.4157 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 1.3021 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 2.0287 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 1.8770 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 3.6676 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 3.5015 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 4.1442 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 4.2493 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 5.1607 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 3.8347 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 1.9967 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -2.8416 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8976 0.5408 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 -1.8764 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 45488556 > 0.8 > 1 7 9 8 10 3 4 2 6 5 > 22 1 -0.57 10 0.37 11 0.37 12 0.11 13 0.11 17 0.47 18 0.47 19 0.09 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.87 34 0.4 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.15 5 0.37 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 5 5 6 7 8 9 rings 6 12 13 17 18 19 20 rings 6 19 20 21 22 23 24 rings 6 4 10 11 14 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02B619AC00000001 > 69.0619 > 45.694 > 10162869 55 17767692660247339345 10411042 1 18267304235850715359 107951 10 17762073420397010996 1100329 8 18338515365139001202 11045515 52 18044379327129144068 11578080 2 17677033647587939076 11582403 64 16196192940636484952 12160290 23 17259875457233764166 12403259 226 18335978667306838085 12553582 1 18265606594050043179 12788726 201 17756992207729701386 13004483 165 17902788557452275834 13140716 1 18122618620314407434 13533116 47 18338799022402203467 13540713 5 18202003266089240087 138480 1 18411136918041210256 13955234 65 18338521953502587817 14178342 30 17765700704782513643 14787075 74 18259991448786845010 14790565 3 18050288373147647392 14955137 171 18123775083346081339 15042514 8 17834394523167973131 15664445 248 18270696281263120470 15927050 60 18052823833838929374 1813 80 18187638051534187450 19591789 44 17979077411641705934 20028762 73 16685429555562553991 20567600 347 17974563907645645418 20600515 1 17984707710066430740 20642791 178 18117561936764442676 20671657 1 18340490066272908573 21033648 29 17344324697625272571 21120745 212 18052275998671241174 21421861 104 18408884057312724089 2255824 54 18335422412843564094 22907989 373 17541660513593220422 23366157 5 18261109716077476805 23419403 2 18044068251042469213 23559900 14 18410004434313538811 25147074 1 18201725076677997863 3091708 16 9574604983582119234 314173 41 18338240362171778766 335352 9 18195809575181945173 345986 75 17536020074292585914 350125 39 18410579474710979933 43471831 8 18050844717429960403 4409770 3 17323790067782109764 458136 41 18192444180031322401 6442390 28 17761500591681094081 6443956 14 18410571795303952624 7097593 13 18411694374779218547 7364860 26 18340485663963169584 81228 2 17691982457170481610 84936 182 18197221557784899408 90316 7 17976816484790583811 9981440 41 17904759234481778841 > 472.21 7.38 5.37 1.03 7.78 2.22 -0.06 -3.78 -0.03 -7.23 -0.35 -0.66 0.34 -0.83 > 1025.184 > 256.7 > 2 5 10 $$$$