10668751 -OEChem-04262402583D 54 56 0 1 0 0 0 0 0999 V2000 0.7170 -1.9907 -1.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -2.1506 -1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -0.7804 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 -1.7532 0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 0.1682 -1.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 4.6681 -0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 2.3419 -0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 2.1101 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1293 2.2375 1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 0.9873 2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 0.8349 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 0.1397 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -0.5652 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 -0.4596 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -1.3305 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 0.0561 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 0.9861 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -1.6177 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 -1.4062 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -0.7155 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -0.0441 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 3.6061 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 -1.8753 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -1.2481 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 3.5608 -2.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -1.2801 -2.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -3.5161 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 0.1998 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -1.1633 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 2.9651 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 3.0271 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 2.5943 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 1.2964 3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 0.3725 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 1.5420 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 0.5976 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 1.9924 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -2.5134 0.8898 H 2 0 0 0 0 0 0 0 0 0 0 0 -3.2106 -2.7601 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 2.9259 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 3.1617 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 4.5691 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 -0.9885 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -0.3939 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 -1.9420 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2447 -3.9752 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 -3.5915 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 -4.0540 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 0.0111 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 0.1291 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 1.2049 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 -0.0778 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 -1.3961 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 -1.5766 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 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 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M ISO 1 38 3 M END > 10668751 > 0.8 > 1 34 16 23 26 36 18 14 9 32 33 7 12 28 31 35 13 25 20 27 4 21 11 17 6 10 8 24 19 2 3 22 29 30 15 5 > 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.73 8 0.44 > 6.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings > 29 > 0 > 1 > 0 > 0 > 1 > 1 > 2 > 00A2CACF00000001 > 134.9094 > 50.78 > 11421498 54 16515955965995255089 11488393 25 17899434248165931169 12236239 1 16443338758782317443 12403259 226 18198622125488413602 13134695 92 17988919002983344971 13140716 1 17415538056138903962 133893 2 17971215809061949505 13544653 18 18059851736269928587 140371 6 18411146860879827947 14955137 171 18200315566304272248 15664445 248 18261112984811372506 16114785 44 15086562048368434384 17357779 13 18272075076927337721 1813 80 18409174294207126809 20600515 1 18340499905974652371 21033648 29 18059555997991645739 21285901 2 18198890431799450374 21703447 108 18266452106335161482 23419403 2 18199728341406995697 23557571 272 18264476296302079956 23559900 14 18263351650873704651 3298306 158 17756436211402256684 38695281 34 17834114530282183296 46194498 28 18188207731917730319 5104073 3 17845088459528574826 6669772 16 17832149698761446436 7495541 125 18041565848857032011 81228 2 18052561896963197739 > 556.61 8.83 4.08 1.99 5.11 4.25 0.17 -6.76 -0.47 -2.24 2 -0.49 0.54 0.66 > 1188.767 > 305.8 > 2 5 10 $$$$