44487061 -OEChem-05072402023D 73 75 0 1 0 0 0 0 0999 V2000 0.4939 -2.4444 -9.0069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -1.6167 -2.9692 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 0.7848 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 3.2825 2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 5.9392 -1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -0.4729 -2.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -2.8997 -2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -3.0382 4.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 3.4646 0.7225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4892 -1.1968 -2.2542 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0761 -0.7140 4.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -1.9634 6.8714 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 2.2805 -1.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1327 0.8161 -1.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6587 2.9478 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 0.1872 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 4.8132 0.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0403 2.3590 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 2.7921 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 0.4183 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 1.3817 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 4.8059 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 5.7453 1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -2.1946 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 1.0042 3.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 -0.9239 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -1.8501 -4.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.3341 3.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 -1.2960 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -3.1097 -5.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -0.7743 -5.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -3.2936 -6.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -0.9580 -6.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -2.0021 5.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -2.2177 -7.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -3.1387 7.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -2.7811 9.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -3.8022 7.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 2.8560 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 0.2163 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 2.2452 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 3.7941 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 0.7799 -2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.1931 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 5.1834 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 1.7401 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 3.3899 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 2.0333 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 4.8326 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 3.9160 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 5.6652 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 6.7853 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 5.5640 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -3.2023 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -1.9830 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -2.1608 -3.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 1.7503 4.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 -1.6853 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 -2.3499 2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 5.8955 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -3.9601 -4.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 0.2160 -5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 0.0384 5.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 -4.2804 -6.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -0.1104 -7.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -1.0806 7.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -3.8486 7.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -2.0664 9.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.3212 8.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -3.6727 9.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 -4.0880 6.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 -3.1251 8.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -4.7065 8.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 60 1 0 0 0 0 8 34 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 28 1 0 0 0 0 11 34 1 0 0 0 0 11 63 1 0 0 0 0 12 34 1 0 0 0 0 12 36 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 16 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 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 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 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 44487061 > 1.2 > 1 45 50 6 19 80 91 37 65 72 66 46 77 71 62 61 69 55 7 70 84 31 21 53 15 78 18 67 48 25 90 28 68 88 82 75 74 57 64 87 36 26 47 33 32 89 39 86 58 12 79 95 11 3 30 29 9 94 83 40 20 52 93 59 16 38 73 81 92 22 60 63 42 49 85 14 35 41 10 54 44 23 76 43 96 98 27 5 17 34 97 8 56 51 13 4 24 2 > 43 1 -0.18 10 -0.85 11 -0.55 12 -0.73 14 0.28 15 0.3 16 0.36 17 0.3 19 0.54 2 1.45 20 0.08 21 0.09 22 0.28 24 0.36 25 -0.15 26 -0.15 27 -0.01 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.69 35 0.18 36 0.3 4 -0.57 5 -0.68 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.4 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.37 7 -0.65 8 -0.57 9 -0.66 > 11 > 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 36 37 38 hydrophobe 6 20 21 25 26 28 29 rings 6 27 30 31 32 33 35 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6D19500000001 > 103.1124 > 60.966 > 10411042 1 15745471049146527505 11297750 10 15163937099022611892 12107183 9 16180076135945141655 12166972 35 15816969082298010087 12539745 222 15467945591787441379 12645989 146 15814996476533253198 12741549 16 15462025821140789989 13248334 5 15521982215483550857 13533116 47 15594039783708691549 13540713 4 14589720475573882792 13631057 29 15671164842245590323 13673619 4 15669472754095827186 13690498 29 15308901058509292474 13692115 27 15309460748265608505 14068700 675 15893532462254583847 15064986 266 15465124145781036416 15324884 4 13728679764251069184 15351339 4 14730189533258865731 15927050 60 15536911114104079731 16067689 302 15818374219429776194 16114785 44 15324672487457480077 16992752 21 16251570736964177738 19301679 30 15531265293540960147 20771845 65 15816967965516751141 21130935 74 15737033487352836887 21304303 172 15964462962073758405 23559900 14 15595444947027270863 24180151 214 11109639382370465140 32027 91 15738437495092681711 437815 12 15741531468898634799 484985 159 15603890136683782361 5219985 9 15959395291348350754 54039377 194 15889588419404276946 57816373 69 15746036284587773830 6697151 62 14374388867099520406 9555976 147 15966730365688643759 9896288 288 15537746875831363507 > 732.6 20.32 7.71 1.54 6.32 12.23 -0.63 -41.45 0.25 5.17 1.72 -0.77 1.1 0.66 > 1506.957 > 423.2 > 2 5 10 $$$$