57394147 -OEChem-04242423573D 51 53 0 1 0 0 0 0 0999 V2000 -3.8543 3.1732 -0.4243 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 1.9549 -1.4114 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 -2.2984 -0.5545 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6738 -0.5642 -0.6334 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -1.3259 1.2828 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 -3.8114 -1.6055 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -2.6339 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 -5.4979 -0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 -4.4037 0.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 3.3646 0.5055 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -0.4542 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 3.3113 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 -0.9914 2.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 3.6478 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 1.4262 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 0.9090 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 -1.3000 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 3.9352 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 2.3141 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 1.4605 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 0.5804 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 -0.7827 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -0.6839 3.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 0.1714 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.9237 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 5.1394 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -0.1909 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -0.6542 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 1.0981 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5812 -1.0740 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -3.3146 -0.7494 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3556 -4.4286 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 -0.5570 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 -2.0735 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 4.7299 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 3.1915 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 1.5651 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 0.9590 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -1.4079 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 0.3948 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -1.0961 4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -1.1239 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -0.2601 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 2.9255 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 4.9027 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 5.5381 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 5.9306 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1464 -1.6572 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 1.4678 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -2.6772 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 -6.2318 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 51 1 0 0 0 0 9 32 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 23 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 M END > 57394147 > 1 > 2 103 56 62 49 44 19 52 13 88 20 77 50 8 73 85 33 26 79 92 70 48 40 17 9 80 21 14 46 72 6 99 38 16 51 75 106 76 47 5 61 35 107 1 102 69 3 18 64 7 71 29 22 25 105 42 74 53 10 83 104 67 36 84 58 37 68 93 31 45 28 63 41 82 89 59 96 15 65 24 12 108 66 4 94 60 109 87 11 91 27 39 78 55 97 90 30 98 81 32 95 54 34 23 43 57 100 86 101 > 39 1 -0.33 10 -0.57 11 -0.14 12 -0.14 13 0.14 14 0.41 15 0.1 16 -0.15 17 0.08 18 0.05 19 0.33 2 -0.08 20 0.05 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.68 32 0.66 37 0.15 38 0.15 39 0.15 4 -0.34 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.34 51 0.5 6 -0.34 7 -0.36 8 -0.65 9 -0.57 > 9 > 9 1 10 acceptor 1 23 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 32 anion 5 2 10 12 18 19 rings 6 11 15 16 17 21 22 rings 6 20 24 25 27 28 29 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 036BC3E300000002 > 69.0896 > 45.735 > 10483366 6 18338497696260348087 107951 10 17532374158771215129 10928967 22 18048900759339213470 11014199 57 18049724315044833774 11285246 1 17972594660888193386 12969540 37 17833824250274609717 14114206 34 17313374656241191557 14279260 333 17604429566939926242 14659021 117 18264191660166149088 14844126 61 18336261262769099952 15320294 125 17751910338227177394 15927050 60 17908414759106292317 16719943 64 18264765463290696942 17627616 140 17760361098324150647 19311894 1 18410854378145498386 19315092 285 16982652747407121599 20775438 99 17262393760153432023 20775530 9 17909840069266383855 21133410 52 16756900010970881436 21792938 131 17619609303918504293 25265897 201 17983265365754339833 3027735 51 18122910832693800241 3380486 145 18266189498553306568 3383291 50 18411412887529191493 3882209 13 17621278727172268190 4015057 19 18199446844929984349 463206 1 18337673138709476074 5080951 261 17823958084184488312 5265222 85 18262806146482211724 56633871 153 18267030646834756995 70251023 43 17975694210432069179 9981440 41 18121500155143724953 > 614.56 10.46 7.17 1.8 21.11 3.94 -1.32 3.35 -0.03 -6.06 1.3 -1.78 0.64 0.45 > 1295.127 > 351.6 > 2 5 10 $$$$