51744989 -OEChem-04192417593D 69 72 0 1 0 0 0 0 0999 V2000 -0.2587 0.9760 2.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 -2.2356 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 -3.3122 1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 -2.3008 -1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 1.5390 0.6159 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.0792 1.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 2.3962 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 3.8302 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 1.8368 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 3.9597 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 1.9695 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 3.4068 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 0.0986 0.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4575 0.8959 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 0.9277 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 -0.9739 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 0.6669 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 1.9668 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -2.2666 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 1.4450 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -1.3241 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 2.7448 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 2.4839 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -0.4395 -2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -2.2764 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 -0.9081 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 3.3154 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -2.6661 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -1.8952 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2282 -1.6088 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 -2.4032 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -2.6743 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5277 -1.9032 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 -2.2928 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9013 -1.8990 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 2.4234 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 4.1826 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 4.4917 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 2.3861 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 0.7890 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 5.0142 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 3.4307 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 1.6382 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 1.3084 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 3.4526 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 4.0381 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 1.4188 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -0.1811 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -0.0153 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 -1.7235 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 2.2088 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 1.2442 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 3.5491 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -0.7178 -3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -0.1140 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -1.3492 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 -0.1886 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 4.3199 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 3.4374 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 2.8435 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 -2.9762 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -1.5926 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 -1.5419 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 -3.1053 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -2.9808 -2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 -1.6005 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 -2.5810 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 -0.8567 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7449 -1.9620 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 19 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 47 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 18 51 1 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 51744989 > 1.2 > 2 51 12 81 54 83 56 77 29 32 67 55 40 66 80 11 39 79 6 82 64 68 14 22 36 75 9 52 76 42 53 5 49 19 46 27 70 33 1 17 31 25 78 3 61 38 10 60 63 58 13 15 71 43 62 45 59 37 48 21 65 44 73 24 41 23 20 72 8 69 35 57 50 16 74 34 47 18 28 7 30 26 4 > 41 1 -0.57 13 0.5 14 0.57 15 -0.14 16 0.48 17 -0.14 18 -0.15 19 0.54 2 -0.28 20 -0.15 21 -0.04 22 -0.15 23 -0.14 24 0.14 25 0.09 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.36 47 0.37 5 -0.73 51 0.15 52 0.15 53 0.15 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.3 > 11.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 21 26 30 31 rings 6 15 17 18 20 22 23 rings 6 25 28 29 32 33 34 rings 6 7 8 9 10 11 12 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 031590DD00000002 > 95.2172 > 45.674 > 10032420 55 18196932390791150832 10675989 125 18264762332243642395 10930396 42 16832312167719915760 1100329 8 18263370200879465824 11421498 54 18121779701521974870 11578080 2 17632285813797461946 12608794 3 17603853482643482626 12788726 201 18266741457706294981 133893 2 17677055750154054256 14289585 56 17533496738072071037 14400156 266 18413112745807295636 144659 39 17917990581564812220 14955137 171 17899998048929006954 15210252 30 17901655296372817149 1601671 61 17682124275008722552 17349148 13 17630892595036983920 17980427 26 17313099705499334096 18681886 176 18193835934066306928 20764821 26 18202293485170966333 23559900 14 18202003171320352514 23576562 1 18261682480437761460 266924 87 18192719058170160532 338550 245 18408043991842838888 38695281 34 17835523717583783233 4066623 53 18198322113712091133 563151 97 18189627218989301956 5895379 119 18271249330957675638 7164475 11 18341327876774069596 > 686.84 10.41 5.36 1.91 1.16 2.68 0.11 0.71 3.9 3.17 0.79 -0.18 -0.23 -2.46 > 1475.005 > 378.5 > 2 5 10 $$$$