54461089 -OEChem-04242406403D 52 53 0 1 0 0 0 0 0999 V2000 -5.4222 -1.4372 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 2.0536 1.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -0.8620 1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 -1.2831 -0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -1.5628 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6851 -0.4237 -0.3205 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4751 -2.7341 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 2.3090 -0.0616 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2010 3.0350 0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7487 0.9191 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -2.4912 -1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 2.9654 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 2.6430 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 1.8648 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -2.2595 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 2.0258 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -2.0084 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 3.2510 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -1.8230 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 -1.6363 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -1.3634 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 -1.1820 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -1.3949 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -0.4103 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1698 -2.9853 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -3.6080 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 1.5494 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 4.0738 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 1.3861 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 0.8336 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -1.6236 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -3.3579 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 3.4790 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 3.7460 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 2.9518 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 1.5526 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 2.4298 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -1.3967 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 -3.1306 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 1.4576 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -1.1201 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -2.8507 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 2.9342 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.9456 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 4.3447 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 -2.6934 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -0.9520 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -0.8089 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -2.5341 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -2.1996 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -0.4493 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -0.7325 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 22 1 0 0 0 0 3 52 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 3 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 54461089 > 1.4 > 1 54 29 6 12 85 91 72 18 73 99 93 74 104 101 97 24 90 110 68 30 32 70 143 106 79 40 51 134 26 137 10 8 42 57 27 45 69 37 112 33 102 81 47 121 129 86 60 19 119 142 126 36 127 50 48 21 117 107 95 53 64 88 108 116 38 123 31 55 139 120 135 136 20 41 46 25 100 15 113 118 56 22 115 4 49 94 80 87 39 144 114 138 65 71 130 84 132 103 109 2 9 124 35 77 125 61 98 62 23 44 78 92 63 131 83 28 43 122 66 133 13 128 3 58 141 52 82 145 76 34 7 14 96 16 140 105 5 11 59 17 111 75 67 89 > 23 1 -0.3 10 0.23 12 0.23 13 0.09 14 -0.29 16 -0.29 2 -0.3 21 0.06 22 0.66 23 0.1 24 0.1 27 0.1 28 0.1 3 -0.65 37 0.15 4 -0.57 40 0.15 5 -0.05 52 0.5 6 -0.05 7 0.09 8 -0.05 9 -0.05 > 14.2 > 6 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 22 anion > 22 > 0 > 4 > 0 > 1 > 0 > 1 > 1 > 033F02A100000001 > 11.5235 > 30.506 > 10864689 126 17981324491560912364 1100329 8 18410293609696930753 13402501 40 18271522005477935531 14295343 760 17843988982919543806 14466204 15 18336823108979580458 18336668 15 18259987059034720252 20642791 178 18337402539049583381 20721686 56 18265050409128821939 3052486 1 18336253566693977986 338550 245 18335983163895295980 463206 1 18409736165913279865 57676310 188 18117847814500045540 59567204 34 18411699877122441464 6437827 68 18411140255125466773 9543594 6 18341041995451219808 > 429.27 12.18 4.92 1.04 6.96 2.77 -0.2 -6.47 1.15 0.29 -0.83 0.8 0.28 -1.45 > 825.807 > 262.5 > 2 5 10 $$$$