46889697 -OEChem-04242408513D 76 79 0 1 0 0 0 0 0999 V2000 0.2882 2.5635 -0.8341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6688 -2.8038 1.5118 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 -0.9560 2.6538 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2083 -1.3299 1.0811 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 3.0418 -1.9627 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5255 3.0099 -1.4980 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 3.3829 0.0749 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 1.9287 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 -2.9112 0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -1.0027 -2.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 0.1813 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 -1.2615 -0.6707 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -1.3774 -0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 -0.6524 0.0381 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4937 0.2908 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 1.6741 0.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4953 1.5766 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 -1.8747 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 -0.2052 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 0.5255 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.1477 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -0.9338 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -1.8390 -1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8438 3.3204 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 -1.5991 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -1.3716 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 -0.9914 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 -4.0854 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 0.8971 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -3.3667 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -1.6337 -3.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -1.8077 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 0.3789 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 -1.5915 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 2.0052 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 0.4821 2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 1.1494 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -0.8210 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0616 0.5493 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 2.6982 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 1.1752 3.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 -1.4615 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 2.6149 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 2.2832 2.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -0.9411 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7923 0.2229 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3576 0.0450 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5106 2.4433 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 2.2768 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 1.7634 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 -2.2283 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 -1.6393 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 1.3587 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 3.7696 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 3.8324 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8049 3.4509 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 -2.4580 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -4.8448 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 -3.8791 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6428 -4.4700 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -3.8687 -2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -3.7193 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 -3.7749 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -2.2800 -4.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 -1.8807 -3.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 -0.6083 -3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -1.9956 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -1.0357 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -2.7492 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 0.8554 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 -2.6552 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -0.3680 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7951 1.1501 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 3.5654 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 0.8542 4.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 2.8231 3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 43 1 0 0 0 0 7 43 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 10 26 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 12 25 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 49 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 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 23 31 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 57 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 37 1 0 0 0 0 33 70 1 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 73 1 0 0 0 0 40 44 1 0 0 0 0 40 74 1 0 0 0 0 41 44 2 0 0 0 0 41 75 1 0 0 0 0 44 76 1 0 0 0 0 M END > 46889697 > 1.2 > 1 38 71 18 8 72 62 59 28 16 52 26 70 43 6 65 48 32 47 57 33 54 49 36 73 51 69 31 40 41 67 75 12 74 11 77 68 17 53 63 44 42 45 46 25 64 66 30 55 61 23 9 14 76 35 10 19 39 58 27 5 4 56 24 60 50 7 22 15 2 20 13 29 37 21 34 3 > 48 1 -0.18 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 16 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 22 0.12 23 0.2 24 0.28 25 0.16 26 0.57 27 -0.14 28 0.28 3 -0.34 32 0.3 33 -0.15 34 -0.15 35 0.18 36 -0.15 37 -0.14 38 -0.14 39 -0.15 4 -0.34 40 -0.15 41 -0.15 42 1.16 43 1.16 44 -0.15 5 -0.34 53 0.15 57 0.15 6 -0.34 7 -0.34 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.56 9 -0.56 > 12 > 9 1 10 acceptor 1 8 acceptor 1 9 acceptor 3 11 12 19 cation 3 23 30 31 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 21 22 25 rings 6 27 33 34 37 38 39 rings 6 29 35 36 40 41 44 rings > 44 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7AE100000001 > 169.0165 > 45.672 > 10165383 225 17988927786761456487 10290309 65 18202286862031391567 11135926 11 17418376878949609294 12107698 1 18041562537716905757 12156800 1 11475013620636893981 12788726 201 17203322257016018784 13726171 33 18337955580671936433 13782708 43 17312817152628607674 13811026 1 18334851702300918376 13911987 19 17775278327687490941 14294032 229 17559978579202234208 14840074 17 17846508053356220402 14856354 85 18262242256257603535 15183329 4 17632853144543788118 15274700 242 17988368044273231059 15276724 80 18340485663894974772 15328829 1 18270955753428250762 21792964 463 18188505639814576812 21814621 53 18114177476390844666 4098825 35 18261110759970931298 469060 322 18187663379162203201 57527306 92 15913056409204944267 6009941 240 18042118769945694543 6371009 1 11891322171600951118 7226269 152 17846774100894708730 77296 10 18189334585228119882 > 831.18 18.02 4.13 2.68 19.55 0.01 0.19 -0.07 0.82 0.35 -0.59 -2.63 0.25 -1.55 > 1782.707 > 465.7 > 2 5 10 $$$$