50913994 -OEChem-04192407063D 71 73 0 1 0 0 0 0 0999 V2000 2.9477 -2.7357 0.4440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.8963 -2.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 0.7586 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 1.2502 0.1678 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2764 3.8714 -0.7856 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 0.1423 -0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 0.2923 0.4983 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 1.9853 0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2899 1.7233 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 1.0379 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 1.8267 -0.1468 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0052 3.1435 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 1.3888 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 1.0849 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 2.9939 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 0.9608 2.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 3.2385 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.0191 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 0.9047 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 -0.7959 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 -0.6224 0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8386 -2.0676 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2866 -0.5239 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 -3.1333 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 -2.1331 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 -0.3434 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8177 0.8864 1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 -4.5237 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 -2.8840 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -3.0178 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1765 -1.2280 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9318 -2.5653 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 2.3668 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 0.4929 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 0.2718 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 2.2325 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 2.8188 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 3.8763 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 1.3324 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 2.1739 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 0.7445 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 1.9834 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 3.5805 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 2.6413 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 4.6335 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 1.1922 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 1.2257 3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 -0.1241 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 3.5930 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 3.8333 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 3.4834 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 0.4312 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 -0.3293 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 -2.3274 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 -2.1115 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1570 -1.1735 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7702 -0.8536 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5827 -3.1472 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3196 0.6936 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5346 0.8904 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0146 1.5848 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3299 1.2583 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -4.6049 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -4.7380 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 -5.2996 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2168 -2.8124 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3968 -1.9596 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5397 -3.6991 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 -4.0629 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1971 -0.8761 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7620 -3.2541 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 52 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 32 2 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 M END > 50913994 > 1 > 1 107 165 84 157 75 188 173 163 67 164 148 63 160 169 132 29 193 26 57 121 144 161 73 44 159 87 126 190 170 41 94 105 77 130 110 39 32 37 138 112 100 64 68 82 96 83 154 62 124 47 103 167 187 80 43 88 128 191 81 182 141 98 104 186 91 117 99 28 53 152 52 158 179 176 145 102 51 106 69 76 97 36 125 140 133 27 171 31 49 150 109 101 50 38 155 93 11 119 184 189 3 136 90 181 175 129 15 174 12 23 55 137 153 2 118 113 108 185 61 54 56 168 135 95 89 71 120 34 59 66 151 114 58 131 166 17 127 146 40 180 92 45 10 14 48 177 35 60 111 25 85 9 78 72 143 21 7 149 13 65 70 5 74 79 156 115 142 122 172 4 123 22 33 116 6 162 86 42 19 192 46 30 134 183 8 16 178 147 20 24 139 18 > 29 1 -0.18 11 0.06 12 0.27 13 0.3 14 0.33 15 0.27 18 0.57 19 0.57 2 -0.57 20 0.12 21 0.3 25 0.18 26 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.81 45 0.36 5 -0.9 52 0.37 59 0.15 6 -0.48 69 0.15 7 -0.73 70 0.15 71 0.15 8 0.27 9 0.27 > 10.2 > 12 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 3 24 28 29 hydrophobe 3 9 16 17 hydrophobe 6 20 25 26 30 31 32 rings 6 4 6 9 13 14 18 rings 6 5 8 10 11 12 15 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0308E2CA00000001 > 92.2178 > 60.895 > 10169797 241 18125460814923139430 10622 236 17460016401800023658 11135609 12 18334861580214437893 117089 54 18335989765318396539 11796584 16 18119806903153096244 11963148 33 18265326386547451918 12107183 9 18340503205501501329 12422481 6 17703795825275323639 12522641 126 18188777292090006580 12633257 1 16988554723434514237 13560911 23 17132121238908754625 1361 4 18337953394707389046 13690498 29 18041841705726641765 13782708 43 18412823581952914208 14251751 18 18410856551150367602 14251764 30 18409727378647140113 14950920 106 17846501465398498265 15019793 15 18124310760089108175 15352257 5 18411138047818381107 15361156 5 18114191864815973241 15510800 12 18338781403939686775 18608769 82 18409728448373656274 19315092 285 18060143192692464299 19841028 212 18198333147768573471 20775438 99 17753613738971942442 21033650 10 16516526582323472685 23522609 53 18122942864597719713 23559900 14 18263070055359075484 25222932 49 18412822482768880062 2748736 6 9799693675357756219 312425 54 18202288030820892129 316301 35 18411417340640079226 32027 91 18411410722675822245 439807 62 18261116222953008353 463206 1 18260556657803575395 465052 167 18201155452435017596 5104073 3 17917717950294945225 5718773 13 18410852178815865471 636775 8 18270691849400215918 6431902 208 18335417924492119598 7970288 3 18336545010173945591 8863177 126 18412542128334943594 > 628.75 19.51 4.99 1.53 7.67 1.7 0.25 21.69 2.7 3.31 -0.38 0.82 -0.64 -0.11 > 1287.002 > 363.3 > 2 5 10 $$$$