67196070 -OEChem-05052405093D 67 70 0 1 0 0 0 0 0999 V2000 -6.4465 0.1644 -2.2190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 -1.6603 2.5745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -4.4523 -0.7970 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 -0.5235 2.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 2.1981 -1.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 2.4470 1.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -0.1986 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 1.5003 -0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 1.3350 -0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 0.6456 -0.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0539 -0.2529 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 -1.1837 1.1406 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0725 -1.4512 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 1.0511 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 0.1815 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -0.8278 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -0.4599 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 0.8869 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 2.6225 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 1.8195 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 2.1275 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -1.4983 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 1.4699 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 3.3828 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 3.6806 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 0.9377 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -2.0170 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -1.9777 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7485 0.5381 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 1.3548 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 -3.0151 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 -1.5283 2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -2.9758 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4174 0.3077 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 -0.5093 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -3.4946 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5013 -0.6244 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8359 1.5246 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8991 0.3453 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3787 -0.8413 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0860 -2.0979 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 -2.2660 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4154 -1.6965 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 0.2524 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9675 1.3251 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0517 -1.1401 3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 -1.8798 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 2.4367 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 2.8865 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 4.2882 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 3.6971 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 2.7888 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 4.3884 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 3.3251 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6634 4.2681 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 1.7664 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 0.5780 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 0.1506 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 -1.5995 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0894 0.6048 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 2.0658 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -3.4314 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -2.0504 2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -0.4625 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -1.7019 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -3.3515 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2169 -1.4415 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 48 1 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 15 2 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 49 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 33 66 1 0 0 0 0 34 37 1 0 0 0 0 35 37 2 0 0 0 0 37 67 1 0 0 0 0 M END > 67196070 > 1 > 1 53 82 80 64 60 63 20 36 45 51 87 76 29 62 92 54 10 71 49 75 85 25 73 96 93 22 97 41 86 11 23 17 68 74 83 72 50 42 88 56 4 35 55 84 48 66 47 79 95 65 26 40 59 81 57 2 70 43 18 69 77 89 46 16 37 14 27 52 30 38 31 94 32 24 21 34 28 44 7 61 13 39 6 8 67 58 91 15 9 5 12 90 3 78 19 33 > 42 1 -0.18 10 0.37 12 0.28 13 0.37 14 0.28 15 0.41 16 -0.15 18 0.12 19 0.2 2 -0.18 20 0.16 21 0.57 23 -0.14 26 0.3 27 -0.14 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.18 35 0.18 36 0.19 37 -0.15 4 -0.68 46 0.4 47 0.15 48 0.4 49 0.15 5 -0.68 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.84 8 -0.62 9 -0.48 > 8 > 11 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 3 19 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 27 28 31 33 36 rings 6 23 29 30 34 35 37 rings 6 8 15 16 17 18 20 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 040154A600000001 > 154.9006 > 55.821 > 10032420 55 18129082473592672353 10119406 146 18270692952705891478 11007060 377 18334863814093271880 11135926 11 18266732494758486165 11488393 25 17415011148907608615 11513181 2 17986114011419534183 11578080 2 17344617373907729210 11607047 403 15187917718565652461 12156800 1 15689503915345879179 12422481 6 18410577271255698118 12788726 201 18411144662178429698 131258 38 17103979478845322971 13140716 1 18198903801964096614 13692115 27 17770503341434944334 13782708 43 17274266024669516606 13911987 19 18410568484232100159 14068700 675 18201710769921213925 14856354 85 18201439202868897327 14866123 147 18410005563589932842 15328829 1 18041547084355867162 17492 54 18411694405497675831 17980427 23 17968958404384521749 19958102 18 18059863843904419686 20775438 99 15900611303104613215 21796203 349 17905366079644738601 23559900 14 18113898308017936597 23569943 247 16914832323438784782 25147074 1 18260547870859098188 3383291 50 18342735204777648626 392239 28 18340781385568175161 4403749 210 18338224982242123008 484989 97 18194391428932643455 5085150 59 18339912711104749593 5171179 24 17626403220051511495 57527358 35 16299250054223342711 6009941 240 17095240319756161147 6086070 43 17916305120496879656 70251023 43 17474384059906935811 9896288 288 17915185619965318369 > 725.36 15.37 4.06 2.05 19.76 1.05 -0.31 -1.44 -0.47 -4.01 0.3 -1.16 0.38 -1.35 > 1551.021 > 407.9 > 2 5 10 $$$$