9883083 -OEChem-09042104493D 50 49 0 1 0 0 0 0 0999 V2000 0.0783 -4.8867 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9548 1.7981 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6721 1.3969 -1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0753 1.6364 1.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 -1.1717 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 0.2650 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 -1.5794 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 0.6920 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -3.0427 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 2.1585 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 -3.5041 -0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7147 2.6182 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -2.7295 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8036 1.8768 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -2.0129 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 -1.2720 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -0.5563 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 0.1853 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8491 0.8977 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 2.4133 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 1.6471 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9531 3.1702 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -1.2828 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -1.8570 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 0.9503 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 0.3892 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -0.9132 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 -1.4244 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 0.0340 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 0.5227 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -3.2049 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 -3.6946 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 2.3282 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 2.7961 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -3.4010 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8364 3.6861 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 2.4621 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -2.7773 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 -5.1666 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -1.9730 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -1.3126 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6552 1.3146 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 -0.5158 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 0.1426 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 0.9569 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 3.1225 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 1.7010 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5740 2.4865 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6034 3.7105 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5091 3.8967 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 39 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 14 2 0 0 0 0 4 21 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 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 9883083 > 1 > 3 200 61 190 103 186 52 176 89 83 203 70 168 165 115 151 113 116 40 199 30 100 46 41 167 44 108 76 24 131 178 10 99 57 96 146 65 128 59 29 77 144 1 124 118 139 210 111 197 150 162 173 161 137 5 192 90 88 87 27 53 125 13 105 136 120 114 123 95 130 47 129 172 23 25 158 198 208 98 55 11 42 204 166 62 107 154 132 93 143 26 85 78 21 79 31 17 67 141 72 160 75 58 205 80 175 28 8 92 119 177 35 201 126 51 169 142 50 86 106 34 32 147 81 110 19 194 73 64 202 63 84 211 187 170 121 104 206 109 45 193 97 2 38 179 14 138 182 12 49 56 133 4 74 164 112 48 127 15 140 68 152 145 101 16 117 43 71 156 91 122 157 36 149 134 181 185 6 39 148 37 102 171 135 189 7 183 159 82 66 207 196 9 153 191 184 155 60 94 20 33 69 22 195 188 174 163 54 18 180 209 > 23 1 -0.68 11 0.42 12 0.06 13 -0.29 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.65 20 0.06 21 0.49 3 -0.57 38 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.5 43 0.15 44 0.15 45 0.15 > 13 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 2 3 14 anion > 22 > 0 > 1 > 3 > 0 > 0 > 1 > 2 > 0096CDCB00000003 > 16.279 > 35.58 > 10280341 67 18270951445370597472 11273773 42 18343858914577575413 11409948 8 18261125093336965473 12522641 68 18202564007512490350 12821665 9 18341326726920593079 13248334 5 18122344579948607586 14565420 104 18261111816333082267 14617042 71 18341899533613520889 14919807 6 18340505430558136484 14931854 50 17703795803510109256 15152005 290 18410856581526290718 15152005 77 11530476748963854145 15198563 99 17698148896590620975 15510800 12 11097846385095354386 15685185 35 18411418444990370173 15803439 3 16702304568093823126 16120349 189 18411138051955112334 16126227 98 18411138039402110565 1768 4 18412272727313435089 20609170 114 17531813592983385115 21298829 104 18409449189141271021 21307412 95 12895061943220573829 23522609 53 17415850085950256329 23523787 8 16128371571336758582 23523788 1 12973873781089364448 23569943 247 9295277353925230565 270888 7 18410575080547855962 2748736 6 18411412899796914960 2835820 25 14563077080461437549 2835820 40 18053670170800278377 3246875 12 18408608046457761627 3627633 1 17762901365243326151 393628 194 18409449227833361469 5470011 282 12751229329284779680 59682541 52 16916792825695706182 6327066 14 18411419527037240094 636775 72 18196653124086941808 6712543 237 15285360609084416185 9980921 7 18113894996792538557 > 429.27 29.39 5.23 0.84 1.52 4.62 0.03 -47.85 0.95 0.48 0.02 0.11 -0.26 0.04 > 816.714 > 262.2 > 2 5 10 $$$$