40490660 -OEChem-03192401023D 55 55 0 1 0 0 0 0 0999 V2000 1.7186 2.9462 -1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -1.8415 2.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 0.1115 2.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 2.2428 -0.7401 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3598 2.4589 -0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1063 3.1006 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 1.3511 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 3.3905 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.8302 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 2.5947 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -0.1589 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 1.3093 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 -0.9721 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 1.4631 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -2.8744 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 -2.4415 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -2.7985 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -2.4740 -2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 0.1586 2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -3.2559 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 -2.5350 -1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -2.1092 -3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 -0.4964 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 1.2581 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 3.1982 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 4.0687 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 2.6415 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 1.7290 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 0.5287 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 4.3048 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 1.3277 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 2.8939 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -0.3879 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 0.6117 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.8323 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -0.6236 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -0.7890 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 1.8873 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 2.1876 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -2.2201 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -3.8953 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -2.8695 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -3.4556 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 -1.7968 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 -3.1397 -2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 -1.4565 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 0.3447 2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -0.5451 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 -4.3143 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6424 -3.5554 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -1.8842 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -2.7602 -3.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -2.1631 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -1.0793 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 -2.2558 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 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 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 40490660 > 1.4 > 1 90 70 22 42 79 173 10 152 119 25 73 124 95 9 158 136 87 92 12 82 161 162 21 56 135 29 57 120 49 91 71 33 138 180 108 13 156 45 43 127 170 117 110 19 77 65 61 50 104 165 140 16 166 111 52 5 62 81 118 141 100 172 24 98 89 55 68 86 27 38 51 74 109 28 167 14 153 97 174 60 47 160 3 154 137 80 101 178 11 125 99 113 8 64 150 169 41 53 155 163 133 128 130 30 105 84 4 151 115 76 78 69 85 177 17 179 122 40 149 142 176 23 107 131 31 123 159 147 157 48 148 114 103 46 20 58 96 139 34 145 83 144 146 164 175 171 132 37 93 2 32 116 26 168 106 88 18 36 121 72 63 129 112 102 6 54 44 67 35 39 15 59 66 134 126 94 75 143 7 > 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 -0.29 17 0.14 19 0.06 2 -0.65 20 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 42 0.15 49 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 19 hydrophobe 5 15 17 18 20 21 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0269D6A400000001 > 12.3145 > 35.58 > 10708813 3 18271232893891123662 12539773 59 17551552089210433481 13402501 40 17043442043455949214 1361 2 17836623255213569637 13615921 28 15591015697510149615 13642711 20 17606098608267965263 15003188 3 17330015498566508561 19930381 70 16039131565541585429 20397935 3 17465975681923669102 20600515 1 16815481435904147638 20765182 20 18123771775825423176 21315764 21 17539940177063939599 238 59 17609761355676536348 2803657 2 17906731762974611780 35225 105 17270073796721649217 445580 8 18267600150390839618 469060 322 18268695285452664131 > 455.72 6.43 5.33 2.76 1.79 0.34 -0.7 -0.41 -1.48 0.01 3.56 -2.74 1.72 -1.67 > 870.223 > 278.1 > 2 5 10 $$$$