2830454 -OEChem-04192409073D 66 69 0 1 0 0 0 0 0999 V2000 4.8422 4.6620 -0.3290 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 -1.2715 -0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 -0.2668 0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 1.0018 -1.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0277 1.0048 1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3064 -0.5788 -0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 1.0988 2.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 -0.4325 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -2.1019 0.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -0.0157 0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.7924 1.2161 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1500 -1.8950 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 2.2778 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2160 -0.8085 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 -2.6364 -2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2176 -2.8720 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 2.9071 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 0.5766 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 -0.5606 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -0.1822 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 -0.2660 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -0.9342 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 0.1365 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -1.1564 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3259 0.3188 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -0.4853 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9340 0.3938 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9461 -0.4397 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 0.3624 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7844 -1.0012 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -1.7850 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -1.5565 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0405 0.7972 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1758 -1.0880 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4076 1.1456 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9637 -0.1785 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 5.0371 -1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 0.4517 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 2.8213 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 2.3915 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.1894 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0036 0.0329 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2031 -1.2067 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3238 -0.3979 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2704 -3.1421 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 -3.3843 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2052 -1.9447 -2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 -3.4671 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0574 -3.5655 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 -2.4031 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 2.3898 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 2.8398 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4570 0.9750 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 1.1964 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 -1.5173 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -2.6248 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -2.2190 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5303 1.5630 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6503 -1.6700 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4974 1.9273 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9448 1.4781 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8354 -0.9703 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0319 -0.0848 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 4.8637 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 6.0888 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 4.4215 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 37 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 25 1 0 0 0 0 5 35 1 0 0 0 0 6 28 1 0 0 0 0 6 36 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 33 2 0 0 0 0 21 27 2 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 29 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 27 53 1 0 0 0 0 28 34 1 0 0 0 0 29 54 1 0 0 0 0 30 34 2 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 2830454 > 1.2 > 1 31 191 229 194 76 200 62 157 166 143 19 78 232 177 218 45 139 210 68 189 17 141 206 69 147 214 215 92 128 90 187 75 103 74 231 82 154 211 93 85 176 97 37 165 217 190 119 16 39 192 38 140 87 40 101 43 134 130 53 153 67 199 10 230 48 79 115 188 197 216 170 89 228 59 105 212 54 55 46 203 64 151 220 175 180 135 109 155 56 204 225 169 184 15 18 112 172 186 167 42 111 129 124 142 196 160 178 213 7 202 95 120 86 27 100 91 21 145 57 35 114 108 171 159 163 60 150 32 219 179 28 195 14 96 113 205 168 66 183 30 61 72 118 22 102 47 181 125 12 49 144 110 148 104 88 174 161 107 133 81 41 152 98 4 164 83 132 209 13 33 58 70 51 94 34 122 207 50 162 224 117 234 63 185 5 84 73 198 77 226 136 44 65 138 80 8 158 6 173 156 149 36 126 9 116 29 11 121 52 193 20 26 24 23 233 3 182 123 131 127 99 208 222 201 227 2 106 137 223 146 71 25 221 > 41 1 -0.46 10 -0.73 11 0.36 12 0.28 17 0.23 18 0.66 19 0.78 2 -0.43 20 -0.01 21 0.03 22 0.09 23 0.08 24 0.47 25 0.08 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.23 30 -0.15 31 -0.15 32 -0.15 33 -0.07 34 -0.15 35 0.28 36 0.28 37 0.23 4 -0.16 41 0.37 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 7 -0.57 8 -0.57 9 -0.57 > 11.8 > 13 1 10 donor 1 37 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 12 14 15 16 hydrophobe 6 21 25 27 28 30 34 rings 6 22 23 26 29 31 32 rings 6 4 20 22 23 24 33 rings 6 5 6 25 28 35 36 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 002B307600000001 > 117.2927 > 66.045 > 10 15 17095516336267145337 10076449 9 17676207953373921405 11315181 36 12973883694554514079 11386260 185 18335132138091255516 12013929 94 14129071318163948401 12089408 11 17418088841352228623 12539765 74 18272656774930211735 13617811 41 17313386691430736398 14040222 275 18338251405323812692 14142895 15 12973894710043503586 14444916 359 18259984855838505387 15131766 46 16555628742112500968 15347591 1 18196091273154531182 15840311 113 18260829345219150101 19301679 30 16558196987137964982 19841028 212 17059499526529110782 20105231 36 17749109980594897227 20771845 65 17989484105660192720 21781055 127 18190195515754389749 21792934 111 13398623944572946970 22899556 56 14978281177092831466 23559900 14 18335418011271985226 249057 25 17704083905700635104 249057 3 18259702320315361382 3092352 35 17561080311950606831 3418910 222 15068622643729448783 4625314 4 18409726292431773607 54076057 255 15864075386680106748 5758199 1 18409725184636244427 58902169 19 18130218354422872965 6201320 215 16701744835698562817 9831232 110 18410579513724803966 > 713.36 34.03 3.64 1.55 24.55 5.81 0.22 -10.36 3.89 -11.97 1.55 -0.8 0.13 -0.18 > 1519.213 > 401.1 > 2 5 10 $$$$