59055564 -OEChem-04202411053D 45 44 0 1 0 0 0 0 0999 V2000 0.1661 1.3367 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 1.4374 -2.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 2.3874 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -2.2354 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -2.6367 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -2.1310 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -2.6925 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 0.7808 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -1.1439 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 2.2502 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 0.1545 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 2.4837 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 -3.0429 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -2.1368 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 1.6991 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -0.7228 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 1.7244 0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4700 0.2495 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 2.2383 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -1.2795 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -2.9718 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -3.6176 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -1.9317 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -3.1128 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 -1.9004 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -1.7635 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -3.4658 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 0.7491 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 0.2194 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -1.5147 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 2.8370 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 2.6433 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 0.7855 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 3.5456 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 2.2131 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -4.0924 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 -2.4687 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -0.3945 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 1.9534 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -0.0467 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 2.0879 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 3.3168 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 1.7411 2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 0.8343 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 3.3410 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 44 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 59055564 > 1.2 > 1 65 154 45 76 102 120 115 142 72 75 122 160 152 13 125 87 62 155 47 17 59 161 121 64 3 42 36 50 104 43 101 24 149 96 128 143 35 157 99 8 14 78 38 131 94 9 51 114 74 146 112 86 93 111 135 136 80 20 39 33 30 144 61 134 89 158 57 37 123 52 117 70 138 46 2 150 79 103 6 81 26 27 48 82 133 7 66 141 85 18 73 77 97 139 109 151 32 84 10 11 159 108 71 163 95 88 145 63 19 49 34 162 25 116 91 28 98 22 60 127 92 44 147 53 118 140 153 90 68 29 15 31 55 69 137 119 41 54 23 126 110 12 106 16 132 83 105 129 124 130 148 100 40 67 5 113 4 58 21 56 107 156 > 23 1 -0.65 11 -0.29 12 0.06 13 -0.29 14 -0.15 15 0.66 16 -0.15 17 0.42 18 -0.29 2 -0.57 3 -0.68 30 0.15 33 0.15 36 0.15 37 0.15 38 0.15 40 0.15 44 0.5 45 0.4 6 0.14 7 0.14 8 0.14 9 -0.29 > 11 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 3 1 2 15 anion 3 4 6 9 hydrophobe 3 5 7 13 hydrophobe 4 8 10 11 12 hydrophobe > 19 > 0 > 1 > 3 > 0 > 0 > 1 > 1 > 03851DCC00000001 > 15.0727 > 40.655 > 10708813 3 18409444825533437456 12422481 6 18264465353379362962 12633257 1 18193821653220647058 12788726 201 17691140639512566205 14251757 17 17628954293528481100 14251764 3 16487248915246650761 17859628 37 18336542699064763654 20621476 13 17762047745098235037 21427221 339 18335133207004673042 22749437 52 18341040857321692451 35225 105 17916007139723609901 5048184 11 18411704304759398897 5282274 181 18338513032470216268 539174 4 18043514204704191870 58250162 1 18342464789030060176 7064713 232 18341033173525045048 > 373.4 7.39 4.4 1.71 3.3 1.09 -0.12 -3.75 2.09 1.53 -0.45 -0.95 -0.76 -1.9 > 705.208 > 229.2 > 2 5 10 $$$$