71197475 -OEChem-05042421123D 83 86 0 1 0 0 0 0 0999 V2000 4.9072 -0.6724 4.1723 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 -0.1118 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 0.3617 2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 2.7784 -1.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2733 -1.3347 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6027 0.8530 -0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -1.7328 -1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -4.4870 -1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 0.9549 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 2.4617 -0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 0.0487 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 0.5587 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 -0.5304 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 1.5439 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 0.4776 2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2914 -0.9908 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 1.2549 0.3293 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2165 0.8622 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 1.4139 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 3.2489 -1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 3.6010 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 2.2176 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 -0.4267 -0.0289 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8737 1.6732 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 0.2823 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4429 -0.3495 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 2.1699 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 4.4982 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 2.7010 -3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -1.9396 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 2.2869 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -0.4192 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 1.5645 2.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -2.5195 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 0.2168 2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -2.7479 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 -3.9075 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -4.1360 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -4.7158 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4246 -0.8855 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 -1.3921 -2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -4.7308 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8657 0.9056 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 1.0463 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 -0.2886 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 -1.4395 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1214 -0.8183 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8461 2.4461 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 1.8561 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 0.0219 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 1.3522 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7243 -1.5528 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 -1.6966 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 1.5210 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.8745 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 2.4742 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 4.3332 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 4.1521 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -0.0425 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 2.4786 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5131 1.9956 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 1.2036 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 4.2661 -3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 4.9139 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 5.2801 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 3.4183 -3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 2.5114 -3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 1.7481 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 3.3468 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 -1.4802 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 2.0744 3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -2.3203 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 -4.7655 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 -5.7979 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9990 -1.7644 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1193 -0.3373 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0532 -0.2600 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -2.2318 -3.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -1.1287 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -0.5340 -3.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 -5.1842 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 -5.4239 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6699 -3.7933 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 40 1 0 0 0 0 6 26 2 0 0 0 0 7 34 1 0 0 0 0 7 41 1 0 0 0 0 8 37 1 0 0 0 0 8 42 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 26 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 34 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 34 37 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 71197475 > 1.2 > 1 19 16 60 69 37 58 65 32 63 67 43 50 62 29 8 61 35 7 9 56 14 22 55 45 15 20 44 36 64 34 46 49 23 47 53 2 18 42 68 27 57 41 33 24 17 59 6 30 54 25 40 26 28 52 38 31 13 39 48 11 66 5 51 21 3 10 4 12 > 41 1 -0.18 10 -0.48 14 0.3 15 0.3 16 0.06 17 0.34 18 0.57 19 0.06 2 -0.56 21 0.3 22 0.57 23 0.57 24 0.12 25 -0.14 26 0.66 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.18 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.57 40 0.28 41 0.28 42 0.28 5 -0.43 6 -0.57 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.36 9 -0.66 > 13 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 20 27 28 29 hydrophobe 6 24 25 31 32 33 35 rings 6 30 34 36 37 38 39 rings 6 9 11 12 13 14 15 rings 7 2 10 17 22 23 24 25 rings > 42 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 043E632300000001 > 150.7059 > 55.845 > 10169797 241 17677062260818521369 11181472 205 18410017616391856525 11443803 9 18191026910202950244 11621639 208 17823970135752764517 11719270 70 18410005576859086465 11763715 3 17702683033160392673 12522641 126 18411992346704143366 12660671 118 17894916231135291636 13636023 20 17973460806195733134 13692114 37 18199183082603156066 14118638 360 18059859472397618001 15082195 135 18409457998319693815 15324884 4 17977924814777567636 15484559 13 18338517568072219132 15705408 1 18047503078292151100 15775530 1 17544456571826535656 15968369 26 18335149733965676898 19315092 285 17703226196494815379 19841028 212 18272369751304705899 20771845 35 18198336256654248794 20775438 99 18410014377152974507 21133410 171 16955049116655150747 21647283 7 7853583461595394391 22149856 69 18271538559152177283 23559900 14 18263096434794220545 27425 322 16809282798007547476 44880568 143 18113609059920203533 6441014 3 17405990657220306791 9831232 110 18336261229290108967 > 815.16 20.18 5.83 3.24 78.48 4.78 1.44 2.7 -5.63 -13.49 -4.75 -5.48 -0.72 -0.71 > 1710.518 > 460.3 > 2 5 10 $$$$