65280061 -OEChem-04182421303D 46 47 0 1 0 0 0 0 0999 V2000 -1.3143 2.3072 1.0421 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 1.0759 -0.7192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 0.5846 -0.7475 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 1.6362 1.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 0.8086 -0.1225 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1893 -0.0369 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 1.5201 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 0.7694 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -0.6856 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 1.3821 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 0.9563 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 0.2713 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 0.2727 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -1.5467 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 1.2425 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -1.1796 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -1.5637 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 1.1026 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 -2.5517 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -2.9357 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -3.4297 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 1.2508 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 2.5864 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 1.1170 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 2.0209 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -0.0513 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 1.6663 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 1.3283 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 0.0496 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 -0.3240 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 0.0141 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 1.3394 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6549 -0.2918 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 -1.8012 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -1.8542 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -2.1500 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 0.5495 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 2.2576 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 -0.5110 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 -1.2087 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.8041 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.0879 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4314 1.3120 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 -2.9363 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -3.6194 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -4.4979 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 65280061 > 0.8 > 1 84 145 173 62 123 160 146 154 178 113 157 128 115 135 65 177 13 67 137 148 122 141 163 170 129 114 83 9 6 22 108 176 136 168 175 164 109 86 156 126 106 82 59 31 155 8 138 64 149 119 72 169 112 27 151 3 88 69 71 75 103 127 14 165 19 143 20 44 101 73 32 51 94 11 87 174 139 68 74 15 117 23 54 130 107 161 48 97 166 92 60 167 52 142 159 35 144 40 2 34 45 93 100 47 26 158 58 18 124 104 17 50 78 5 172 125 38 105 63 110 24 150 70 133 46 118 80 90 171 28 102 77 134 121 37 12 25 131 36 76 140 30 147 39 10 85 53 7 162 55 98 21 42 57 4 56 66 41 43 96 153 79 29 91 111 120 16 132 116 152 89 61 81 49 99 33 95 > 22 1 0.18 10 0.2 11 0.27 16 -0.15 17 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 25 0.36 3 -0.57 39 0.15 4 -0.51 40 0.15 44 0.15 45 0.15 46 0.15 5 0.41 6 0.18 7 0.18 8 0.34 9 -0.14 > 7 > 8 1 18 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 3 3 4 8 cation 4 6 12 13 14 hydrophobe 5 1 3 4 8 10 rings 6 9 16 17 19 20 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03E4183D00000001 > 33.2266 > 40.595 > 10090160 65 18408885148255535436 10366900 7 18059845186718992201 1100329 8 18195245739911684336 11578080 2 17751633243605445373 12553582 1 17830740846472037147 12788726 201 17488751060856628569 12839892 36 18337094697368434554 13052359 8 18190180268573399314 13083527 12 17825083940656251330 13134695 92 9079106765784951402 13583140 156 15792878782718378284 13631057 29 18200589319626097327 14178342 30 18336835177864101284 14787075 74 18130787910131427848 14863182 85 18262533536338293238 15209289 33 18342175617619699952 173720 79 18187635934616320962 17980427 23 15574716863604642100 20028762 73 18200311164237568406 20197701 30 18336255825851894048 20291156 8 18194969543876814579 20567600 347 18335988601445147018 20645477 70 18336255740126732343 21054139 6 18269826661600818191 21524375 3 18408322211730068392 21634736 98 18266183820643522439 21731516 1 17756151085681751331 22182313 1 18193306115733316538 22224240 67 18411978100213089568 22956985 138 17752477664926710898 23402539 116 18339075007798370990 23559900 14 17912353230635060347 2871803 45 18410012100534665861 33824 294 18334859385443568343 34934 24 18343300353954214125 352729 6 18120113890050948252 392239 28 18201163263978605960 474229 33 18409165541280074564 5486654 2 18411704326381843932 58051976 378 18408604759842162709 59755656 215 18411421678899913908 59755656 520 18337103562360196966 6328613 192 9007054682337932506 > 421.08 10.81 3.17 1.21 3.95 2.87 0 -5.09 -0.13 1.51 -0.44 -0.53 0.04 -0.12 > 848.452 > 250.9 > 2 5 10 $$$$