70029605 -OEChem-03282408403D 77 80 0 1 0 0 0 0 0999 V2000 3.5957 0.2837 4.6635 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 0.5601 -0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 0.9512 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -2.3877 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3407 0.8943 0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4153 -1.1864 0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.8768 -1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1268 3.3999 -1.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1628 0.8940 -0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -2.4474 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0468 0.7208 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1498 -0.2113 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 1.1911 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 0.4374 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 1.8110 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -3.8957 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -0.6177 -0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4003 -3.8112 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 -0.3602 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 0.5539 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -1.8836 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 0.4299 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6509 -1.7703 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.3648 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -3.1495 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 -3.2346 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -5.3614 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3129 0.0155 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.8073 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -2.5129 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 0.2519 2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 -1.8813 3.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 -0.4995 3.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 1.9633 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 2.9214 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 3.2330 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 4.1912 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 4.3471 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 0.5118 -2.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 3.3289 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2999 1.5854 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6425 -0.4801 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9796 -1.1494 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1829 0.3417 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9471 1.9202 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9276 1.3191 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -0.2673 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4570 2.0844 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 2.7289 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 -0.7956 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -4.4254 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -4.3013 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 -1.3009 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 0.1078 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 -0.1452 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -3.5745 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -3.2285 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -2.0840 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 -3.6696 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -3.4026 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -2.1491 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 -5.4342 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -5.8692 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 -5.9121 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -3.5870 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.3296 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -2.4820 4.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 2.8249 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1806 0.4508 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 5.0584 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 5.3394 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 0.5262 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 1.1939 -3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 -0.4989 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1637 3.4701 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 2.3493 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2393 4.1206 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 69 1 0 0 0 0 6 28 2 0 0 0 0 7 34 1 0 0 0 0 7 39 1 0 0 0 0 8 36 1 0 0 0 0 8 40 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 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 M END > 70029605 > 1.2 > 1 34 44 28 30 43 47 21 40 18 13 29 12 25 33 23 46 8 32 36 42 26 38 16 9 37 3 45 35 22 19 31 20 27 24 39 14 4 41 17 7 11 6 5 10 2 15 > 41 1 -0.18 10 -0.48 11 0.06 14 0.3 15 0.3 17 0.34 18 0.3 19 0.06 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 28 0.66 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 0.08 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.65 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.36 70 0.15 71 0.15 8 -0.36 9 -0.66 > 11 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 28 anion 4 16 25 26 27 hydrophobe 6 23 24 30 31 32 33 rings 6 29 34 35 36 37 38 rings 6 9 11 12 13 14 15 rings 7 2 10 17 21 22 23 24 rings > 40 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042C912500000001 > 147.6826 > 66.052 > 10483366 6 18340502092914587052 10721379 63 18199484189980833422 11181472 205 18340771443658498317 11443803 9 18265047114915292656 11621639 148 18411976932995270154 13636023 51 16370442250325610417 13782708 43 17458618970804366475 14955137 171 18187914063802926576 15082195 135 18342181059749433099 15324884 4 17619597238948551638 19319366 153 17749664203470295016 1979834 28 18200294555672472019 21049683 271 17915176815720503294 21716022 299 15624287198307418244 22149856 69 17988648476870315331 23559900 14 18340486639406516675 255183 451 18056487144911265423 27425 322 17679876070019672876 3411729 13 18186802504021920104 4516262 110 18411133675995621381 46194498 28 18335136441299598637 513532 50 17967538943325405639 57527306 92 18040432162876004042 9831232 110 18266457608457000623 > 774 16.72 5.83 3 56.49 1.79 3.66 -7.92 -1.3 -12.25 -3.37 -5.76 1.26 -1.48 > 1635.585 > 434 > 2 5 10 $$$$