71210818 -OEChem-04262413123D 56 59 0 1 0 0 0 0 0999 V2000 -4.8957 0.2151 -1.5406 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 2.7811 1.6437 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 -1.8802 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 1.2720 0.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 1.8729 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0506 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -3.2326 0.3831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3926 -2.5224 0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -3.5120 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -2.3897 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 1.9273 -0.1326 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9696 1.1577 -0.3034 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0218 -2.7536 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -0.2680 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 1.9673 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -3.5246 1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 2.7908 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 -1.7770 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -1.3919 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 2.4012 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 1.6842 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 -1.2176 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 -0.4924 -1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 2.7783 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 1.3165 2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 -0.3096 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 0.0494 -2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 2.4210 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 1.6873 2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -4.1875 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -1.7404 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -4.0646 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -4.2449 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -2.9131 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -2.3418 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 2.9508 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 1.1264 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 -2.1993 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 -3.4677 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 -0.7467 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -0.2538 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 2.3955 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 0.9609 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -0.5830 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -2.6137 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -3.9801 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -4.2256 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 2.6430 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 3.8565 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 -1.4905 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 1.3971 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -0.2067 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 3.3470 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 0.7441 2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 0.7536 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 1.4046 3.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 12 1 0 0 0 0 5 51 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 M END > 71210818 > 1.2 > 1 9 197 191 190 112 71 41 88 119 53 120 13 33 67 131 109 74 7 212 113 46 40 64 128 14 8 198 218 34 122 156 52 135 116 159 59 155 4 163 50 134 24 76 90 133 30 107 153 91 16 193 125 181 166 204 214 221 195 5 180 142 63 18 96 172 196 152 78 75 189 48 108 126 115 36 111 85 182 146 87 151 69 201 27 98 68 17 62 92 177 110 70 21 79 28 187 184 205 158 94 61 192 206 164 37 169 168 95 121 29 211 15 220 186 124 89 82 194 99 154 81 188 10 145 175 19 86 58 165 100 160 2 44 167 216 32 185 57 149 84 129 148 173 199 97 42 161 35 162 93 101 139 132 77 49 43 171 104 170 6 208 103 210 118 176 179 45 157 127 147 219 213 38 150 137 56 123 202 65 217 11 66 203 141 143 22 140 207 26 174 138 20 54 136 72 130 200 215 51 47 23 55 144 102 209 114 12 80 25 106 39 3 31 60 183 83 117 73 178 105 > 33 1 -0.19 10 0.27 11 0.28 12 0.28 13 0.14 14 0.27 17 0.14 18 -0.14 19 0.08 2 -0.19 20 -0.14 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 0.19 29 -0.15 3 -0.36 4 -0.36 44 0.36 5 -0.68 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.9 8 0.28 > 7.6 > 11 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 18 19 22 23 26 27 rings 6 20 21 24 25 28 29 rings 6 3 8 9 13 18 19 rings 6 4 11 15 17 20 21 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 043E974200000001 > 69.2783 > 55.879 > 10165383 225 16680646688581127489 104564 63 18131078146624787052 10708813 3 18267872678877059980 1100329 8 17980486659120476826 11513181 2 17774164478794658935 11578080 2 14924806479966374362 12035759 4 18411133610942688176 12156800 1 17114452142014731702 12403259 226 17329433255767894234 12539773 59 17843391887079046463 12788726 201 18059860558006368521 128993 33 17181642404292830567 1361 2 16175643630511312885 14117953 113 16683446508920808493 14931854 50 18412823603185112933 15297060 5 16914536532697447347 17093844 170 18337375128499319240 17138139 8 18131058359852931461 17492 54 17040610814047475957 17921350 177 16591916898930431100 20905425 154 18201997724921902685 3027735 51 18201167606543768010 35225 105 17470788463187735707 3524813 1 17902230340637652222 469060 322 17613980911926509403 513532 50 16699451395860203445 57527306 92 13598274670297910520 6287921 2 16047889244692522977 6438718 38 17631752502959668624 7226269 152 18054218006915778216 > 559.67 6.42 4.91 2.08 1.11 2.19 -0.39 -0.9 2.74 0.95 -2 -1.16 -0.79 -1.58 > 1203.952 > 309.6 > 2 5 10 $$$$