53446432 -OEChem-03292403523D 31 30 0 1 0 0 0 0 0999 V2000 -1.5685 -1.8392 0.7220 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.5695 -0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 0.4244 0.2935 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5466 -0.0408 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -0.4353 -0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9162 1.3915 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -0.6901 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 1.1073 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 -1.6792 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -0.7804 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 2.6019 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 0.5094 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.8607 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 0.7942 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 0.3759 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 1.7661 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 0.8394 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -1.5439 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 -0.9668 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 1.9787 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 0.4241 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 1.4515 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 -2.5384 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 -1.9501 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -1.5079 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 3.2639 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 2.3452 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 3.1816 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 1.4119 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 0.3198 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 0.7009 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M CHG 1 1 -1 M END > 53446432 > 0.6 > 1 144 124 149 3 63 46 9 138 122 82 150 126 14 28 109 80 55 56 16 121 136 93 139 18 141 43 61 48 114 84 22 146 59 137 74 54 120 143 145 119 148 105 30 106 25 65 49 29 50 33 87 130 107 53 6 66 112 10 128 69 108 62 135 35 77 96 117 102 147 57 21 89 2 100 67 23 92 34 101 73 5 4 91 115 99 72 134 76 11 90 52 64 8 39 133 86 70 110 41 129 60 95 94 140 27 118 58 15 45 116 75 51 132 71 142 40 42 17 83 31 24 123 98 13 103 7 85 19 79 131 104 37 78 113 88 111 20 12 38 68 32 125 97 47 44 81 26 36 127 > 4 1 -0.9 10 0.91 2 -0.9 3 -0.11 > 5 > 8 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 8 hydrophobe 1 9 hydrophobe 3 1 2 10 anion 5 3 4 5 6 7 hydrophobe > 12 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 032F872000000001 > 29.4871 > 40.749 > 1 1 17326061044872678389 12716758 59 18046343029152778850 12932764 1 18191033300728560874 13024252 1 15936695882503740017 14614273 12 18340481154105051596 15310529 11 16486970640068035410 15490181 7 17616537259402187373 16945 1 17988654037476122678 18380122 1 18342739594228365830 19837323 101 17755303370511414381 20082192 1 17982728571988025202 20201158 50 18343297067718949367 21061003 4 17846781823388267264 21501502 16 18058171622404877658 21524375 3 16814885487559313332 23235687 12 18269283369818003760 23402539 116 18263907908824902319 2748010 2 18268446641279726079 369184 2 18260829246202254346 5084963 1 18411697665061374762 528862 383 17687753056776644102 54338 74 18259985972165225377 81228 2 18190191091521752437 > 235.22 4.1 2.09 1.25 2.96 0.67 0.07 -0.57 0.75 -0.55 -0.6 -0.2 0.2 0.35 > 440.644 > 147.6 > 2 5 10 $$$$