68597070 -OEChem-04192421083D 52 52 0 1 0 0 0 0 0999 V2000 -1.9418 2.1087 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 1.5580 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 -0.5053 -0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -1.7845 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 0.7777 -1.0954 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6794 -0.1774 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 2.2432 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 -1.6760 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 0.5962 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2348 2.4921 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -2.1234 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -2.6780 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -3.1032 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 -2.9248 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 1.6599 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 1.3116 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 0.8415 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 0.4703 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 -0.8224 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 1.4350 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 -1.1503 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 -0.1854 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 1.1072 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 0.5295 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 0.5095 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 0.0704 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0044 -0.0236 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 2.5721 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 2.8662 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9531 -2.2488 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 -1.9191 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 -0.4000 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1039 1.3177 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3314 0.7542 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 3.5655 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 1.9793 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -1.9668 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -2.5407 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -2.9275 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -4.1713 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -3.9975 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -2.5729 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -2.4088 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 1.4576 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 0.6827 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 2.4495 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 -2.1554 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 1.9047 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -2.6135 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 0.1002 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 1.3558 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4531 0.8688 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 48 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 68597070 > 1 > 9 41 3 89 79 189 112 47 24 110 94 32 163 205 216 215 175 138 103 173 63 194 75 147 154 113 13 111 178 49 187 92 166 70 174 196 207 39 11 15 104 146 162 74 50 120 122 82 128 5 83 145 62 200 19 26 90 191 21 195 160 85 76 88 48 51 7 197 210 78 171 56 20 38 102 149 218 93 213 101 1 22 165 98 208 106 99 30 202 59 61 142 45 2 123 80 96 219 52 114 77 23 206 156 144 157 177 81 44 17 8 25 46 155 220 57 118 34 55 121 186 40 16 6 115 91 198 54 31 130 28 64 221 136 180 179 43 86 211 161 109 129 199 66 164 10 212 119 65 204 125 137 143 72 153 167 124 36 201 209 152 192 127 183 203 188 95 68 141 193 148 60 158 131 29 169 71 168 107 151 58 159 27 170 132 69 126 134 135 140 139 67 117 223 100 42 37 133 185 33 108 12 214 53 217 4 84 184 97 105 176 35 150 18 181 222 87 116 73 190 14 172 182 > 27 1 -0.43 10 0.28 11 -0.29 12 -0.28 13 0.14 14 0.14 15 0.71 16 -0.14 17 -0.18 18 0.03 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.36 37 0.15 4 -0.53 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 8 0.14 > 10 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 9 hydrophobe 3 12 13 14 hydrophobe 5 5 6 7 8 11 hydrophobe 6 18 19 20 21 22 23 rings > 24 > 0 > 1 > 1 > 0 > 0 > 1 > 6 > 0416B54E00000009 > 58.4288 > 35.616 > 10554248 39 16515693234994354134 10674148 151 17775283833804091345 10759866 29 18188202113647164362 107951 10 17531239527506765355 12467345 10 18260268581076502276 12788726 201 18201716202605638897 12821665 9 18190753110010765308 13402501 40 18271806856599842031 13690498 29 18194122043260235663 13941206 138 18114177497971579211 14251740 79 18413109472314254443 14251757 5 18337673121756914987 14289585 56 17458625550066530084 14363568 33 17544488908471458555 14461889 52 18060126666660583344 14931854 50 18341316813555487799 15183329 4 18411699885259143686 15721738 202 16517950681888602755 15880784 105 15697987570275807053 16752209 62 18342728620254862243 19958102 18 18337950095692101054 221357 26 18267579294373223555 22393880 68 18409446994824387176 23559900 14 18271236231176152032 3027735 51 17917434185890006507 6437827 68 18340768144047071942 9862886 166 18343301483388161932 > 470.43 14.57 3.37 1.56 15.58 1.71 0.08 -1.05 8.53 -4.32 -0.55 -0.49 -0.21 -0.08 > 944.034 > 276.3 > 2 5 10 $$$$