156529 -OEChem-04262406313D 55 55 0 1 0 0 0 0 0999 V2000 6.2085 0.6251 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 0.6695 1.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 2.3045 1.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 0.8365 -0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3135 -0.4596 0.1548 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2029 1.8387 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 -0.7695 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 1.5525 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 2.5668 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -1.9104 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 2.2879 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -1.8006 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 3.3143 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -2.9421 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -2.6507 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -2.5677 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -2.2865 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 0.2098 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7932 0.1428 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -1.0458 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 -1.0333 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 -0.0008 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 1.1184 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 0.8718 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -1.3309 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 2.8163 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 1.9611 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 -1.0750 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 0.0975 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 0.5431 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 1.5741 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 2.5313 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 3.5788 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -2.8721 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 2.3031 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 1.2866 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -0.8422 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 3.0933 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 4.3237 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 3.3034 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -3.8632 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -3.1331 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 -2.5091 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 -2.7243 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -3.1575 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -2.1602 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 1.0985 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 0.3408 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 -0.6943 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3995 1.0566 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 -0.1111 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -1.9637 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7101 -0.0031 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -0.9615 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 1.4058 1.9371 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 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 3 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 3 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 3 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 156529 > 1.2 > 10 201 111 8 88 114 60 167 159 191 34 174 112 210 103 140 62 43 106 87 124 168 128 38 172 32 22 177 99 98 204 118 14 73 29 17 4 180 134 56 175 53 188 197 161 170 130 50 37 55 41 160 78 133 31 7 184 94 185 40 173 76 151 97 12 182 70 179 186 61 109 21 28 72 51 150 138 115 100 183 116 39 25 42 44 152 146 120 47 117 96 189 203 33 113 194 154 187 69 36 156 67 64 141 92 48 157 202 90 63 169 143 45 27 65 83 121 2 52 123 135 66 127 164 85 19 181 205 158 81 144 84 74 13 15 110 145 11 166 149 190 131 77 71 79 18 91 211 162 206 198 75 59 136 102 101 132 142 104 35 105 107 89 24 207 193 129 192 139 178 165 95 26 86 163 9 93 125 6 46 20 80 108 126 68 147 119 3 171 155 200 196 16 209 1 122 58 176 54 199 153 5 30 82 137 49 195 148 57 23 208 > 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 > 14.6 > 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe > 23 > 2 > 0 > 0 > 3 > 0 > 1 > 1 > 000263710000000A > 10.4705 > 35.58 > 10670039 82 17775279465374081267 13947920 75 18059864986760884524 14394314 77 18412261753023789889 14464042 87 18342450461077040070 14765038 42 18338524148415823428 14784336 7 17983844864474896549 14840074 17 18408889520537406901 15001296 14 18338231682026822145 16067690 210 16702300131223755496 16112460 7 18338800143072559260 16760501 71 18334011726783312431 20765182 5 18343579650781183865 21585483 110 18189032258148284173 21623969 137 17821731645646095328 338550 245 18259980466471099724 3459 110 17677059056804775067 3680242 22 18187630411199090706 445580 204 18130784586227349234 445580 8 18411424981645348598 581034 39 17632572721670853647 > 455.72 14 3.87 1.73 0.78 0.35 0.32 3.13 3.04 1.07 -0.66 -2.13 0.06 -2.87 > 869.896 > 278.6 > 2 5 10 $$$$