60166650 -OEChem-03282421063D 57 59 0 1 0 0 0 0 0999 V2000 -4.5737 0.3099 0.3319 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 1.3515 -0.9348 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 0.5376 -1.1476 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 2.5804 -0.4434 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4315 0.9390 0.9742 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 -4.3634 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -4.9199 -1.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -5.8856 0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 2.2528 1.4607 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 1.5851 -0.5985 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4727 2.8784 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 1.7567 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 3.9287 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 2.2168 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 5.1543 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 1.8187 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 -1.0959 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 2.6655 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 1.7118 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 -1.7054 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -1.5843 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -2.8035 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2919 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 0.8759 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 2.4447 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 -2.6823 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 1.5055 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 0.7726 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 2.3415 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -3.4444 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8074 1.3947 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -4.1579 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -5.0874 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 1.2120 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 3.3150 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4698 2.6390 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 3.4980 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 4.2434 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7022 4.8878 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 5.8914 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9000 5.6267 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 1.9401 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 2.8071 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 3.6275 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -1.3245 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 -1.1351 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 0.2582 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 3.1053 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -3.0580 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 0.1113 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 2.9168 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -4.4959 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 -3.3841 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 -2.9560 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -4.3788 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.1289 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 -5.5157 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 23 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 57 1 0 0 0 0 8 33 2 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 60166650 > 1 > 13 17 11 62 1 69 61 26 54 73 10 64 19 56 60 52 42 48 55 50 66 31 72 51 43 71 70 45 67 63 49 28 38 24 27 33 30 12 22 14 34 16 53 25 20 2 18 68 4 3 23 44 65 41 9 36 32 29 58 46 35 40 57 5 39 59 15 37 6 7 8 21 47 > 38 1 -0.33 10 0.41 12 -0.14 14 0.05 16 0.33 17 0.1 18 0.18 19 0.05 2 -0.08 20 -0.15 21 -0.15 22 -0.14 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 0.14 31 1.16 32 0.34 33 0.66 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 57 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 10 > 10 1 15 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 33 anion 4 1 10 11 13 hydrophobe 5 2 9 12 14 16 rings 6 17 20 21 22 23 26 rings 6 19 24 25 27 28 29 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 039611FA0000000D > 70.6152 > 50.809 > 10483366 6 18125987511822909735 10675989 125 17833265320584839029 11014199 57 17114381997047209742 11049842 53 17898875468594496013 11285246 1 17336990122218846055 14659021 117 17907845550825643138 14725015 67 18126277782364705479 14844126 61 18194682798305429610 15230672 131 18262234401363363870 15439362 3 17904475212912065765 15475509 84 10705175040215011529 15927050 60 18342735192182592255 16719943 64 18339922727005920158 167882 2 18049716318316849709 17627616 140 18340205180876536902 19311894 1 17906167705247559362 19611394 137 17915172654355981128 20642791 239 17255394922182549729 20764821 26 18269562637424890358 20771845 165 17972039132738836997 20775530 9 16395776445512786946 21133410 52 15173884840586829876 21796203 349 16901354419347085586 23516275 137 18191607275958198546 23569943 247 14619141182779139892 24771750 20 18050565141409589693 3027735 51 18341610451800854983 3298306 158 18266172821595891229 3383291 50 18125439958899891659 4015057 19 17489012868709163825 4058900 60 18194404377262183629 5085150 59 18340189839601112634 5265222 85 18337956800131216717 57527295 17 17844507960850614373 6669772 16 18339924788774351701 > 642.41 11.3 8.45 1.73 16.77 11.59 -0.6 -13.58 2.43 -1.54 1.72 -1.24 -0.23 2.68 > 1339.863 > 371.3 > 2 5 10 $$$$