57825417 -OEChem-04232407283D 48 51 0 0 0 0 0 0 0999 V2000 4.8268 -1.0044 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 2.0386 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 0.5674 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -1.8114 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 -0.9558 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -0.4013 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 -0.3945 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0994 -0.6581 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 -0.6511 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7614 -0.1083 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -0.7142 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 2.8146 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 2.8107 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 4.2409 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 4.0359 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 0.7385 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 -0.3085 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -1.6049 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 -0.1046 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 -2.6786 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -1.1956 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -2.4841 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 -2.1711 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 -2.0445 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 0.6785 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -0.8617 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -0.8502 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 0.6858 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5531 -0.1981 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2857 -1.7369 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 -1.7295 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5596 -0.1861 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 0.9868 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8264 -0.3663 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 2.7570 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 2.4586 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 2.2526 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 3.1036 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 4.8421 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 4.7385 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 4.9070 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 3.8140 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 0.8923 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -3.6968 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 -3.3826 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 -2.7661 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 -2.7626 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6903 -1.8327 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 16 2 0 0 0 0 4 11 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 57825417 > 0.8 > 1 3 4 5 6 2 > 18 1 -0.36 11 0.48 12 0.37 13 0.37 16 0.41 18 0.31 19 -0.15 2 -0.84 20 -0.15 21 0.08 22 -0.15 23 0.28 3 -0.62 4 -0.62 43 0.15 44 0.15 45 0.15 5 0.14 > 5.2 > 7 1 1 acceptor 3 2 3 16 cation 3 3 4 11 cation 5 2 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 3 4 11 16 17 18 rings 6 5 6 7 8 9 10 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0372588900000001 > 80.6173 > 35.703 > 10411042 1 18338797789203367846 10688039 33 18187647938559348340 1100329 8 18339363075476625498 11045515 52 18336543802897537508 11265709 11 18339927021898836936 12166972 35 18272929440786378307 12236239 1 17703788111524764655 12516196 113 18411416181173391770 12553582 1 18411411778789799826 12616971 3 18060144275947472487 12788726 201 18116429233503011002 13004483 165 18194954145796982010 13134695 92 18409163294732610743 13140716 1 18193840572519878827 13590594 115 18411421670342192825 13862211 1 18411132498815904846 13899415 154 18339093635092833870 13911987 19 18188510016069499862 14170010 4 18412258467478394057 14347329 18 16227711257785512741 14347332 77 18052823542604268054 14955137 171 18339656589098973682 15042514 8 17978232655803848602 15081414 286 18412831278523869534 15230672 131 17686343479879219844 15439362 3 18265891543671192037 15475509 8 17771940201294422956 15664445 248 18200896001602318942 15927050 60 17836934760717235726 16087824 20 18050286960736676125 167882 2 18265333000438261684 17980427 23 17703794695598509105 1813 80 18201170848922369118 18222031 100 18341604898012573914 18785283 64 18189901005156484969 20642791 178 17755586289393890596 20642791 239 17972063545949586532 20671657 1 18268995460880069943 20739085 24 18127151692050054787 21029758 11 18411415090272440294 21033648 29 17676755553430776997 21049683 271 18260558852315326092 21267235 1 18339088094538062486 21304253 13 18343302531117797248 21478907 32 18050566249010036838 21641784 216 18043832904600164772 21709351 56 18412535519071605775 21792961 116 17969218932584170342 22182313 1 18190716744132377268 2255824 54 18341615974753952543 23175994 123 18334862688531959855 23402539 116 18271802363563052862 23557571 272 18196376922944754126 23558518 356 17613987912971199490 23559900 14 18337385041431401867 24771293 8 18201990076017847176 25147074 1 17917150632518279455 283562 15 18192151486985143642 3091708 16 9285813852136793656 352729 6 16750991239102550678 458136 41 18048327931114427041 474 4 18196647613142299393 5895379 119 16485597389090442489 6443956 14 18411418401576408372 67856867 119 18200872989425970187 7164475 11 18049159961064491398 7364860 26 18340204210250506720 7471813 234 18060131051152545457 7495541 125 18113911493393000971 81228 2 17904775383680065544 84936 182 17985547999106788833 9841814 1 18187350047943443112 9971528 1 18343576356583309992 9981440 41 17548405364067310441 > 452.52 10.19 4.33 1.07 8.5 6.01 -0.01 -7.27 -0.06 -6.04 0.06 1.05 0.41 0.1 > 974.855 > 248.7 > 2 5 10 $$$$