55362731 -OEChem-05052407013D 52 54 0 1 0 0 0 0 0999 V2000 3.4380 -1.7240 1.2489 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -2.6349 1.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -0.7498 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 -1.0463 -1.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -0.5957 0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7567 -1.8228 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 0.2518 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 -1.8083 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -1.8990 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 -0.3444 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -3.0848 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 -3.1825 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 1.6374 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 -2.1136 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -1.9623 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 2.4238 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 2.1379 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -0.2611 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 -0.0637 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 3.7111 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 3.4251 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 4.2117 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 0.6464 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 1.0835 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 1.7734 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 1.9911 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 0.2460 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 -1.6370 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 -2.7241 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9113 0.1944 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 0.0375 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -0.9638 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -2.0074 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 -0.0680 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 0.4795 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 -1.2174 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -4.0174 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -3.0103 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -4.0705 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 -3.3387 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9366 -2.4134 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 -2.9327 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 -1.2373 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 2.0757 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 1.5362 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 4.3275 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 3.8150 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 5.2147 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 0.4830 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 1.2635 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 2.4884 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 2.8734 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 15 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 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 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 55362731 > 1.2 > 1 115 62 136 27 160 221 101 15 29 45 77 202 150 113 244 119 158 41 40 10 34 196 63 203 233 94 236 22 13 217 118 69 122 96 178 48 85 68 134 47 213 109 49 36 238 8 229 19 53 171 81 12 74 17 67 35 133 107 224 248 169 72 121 6 189 232 105 190 86 30 157 55 87 181 226 92 5 154 130 37 59 26 124 112 222 120 117 31 234 39 3 246 33 164 155 205 191 225 104 139 79 212 142 73 201 223 126 198 11 241 192 131 159 208 239 93 4 44 247 237 176 152 110 175 54 58 108 66 207 173 242 200 188 78 46 151 230 194 148 83 103 135 187 89 20 100 162 56 99 179 166 195 25 52 206 243 82 138 42 218 51 140 177 216 165 71 95 97 65 168 163 61 149 84 193 88 43 128 174 38 180 172 70 143 228 220 137 32 235 185 141 182 7 91 80 210 2 219 57 125 161 18 199 9 14 60 147 111 23 197 153 75 114 90 211 215 209 129 146 116 21 28 132 214 167 184 64 240 245 156 123 76 227 24 144 102 231 204 145 186 106 50 183 16 98 127 170 > 31 1 -0.08 12 0.18 13 -0.14 15 0.2 16 -0.15 17 -0.15 18 0.04 19 0.23 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.66 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 52 0.15 7 0.44 8 0.57 9 0.06 > 9 > 6 1 14 hydrophobe 1 2 acceptor 1 4 acceptor 5 1 4 15 18 19 rings 6 13 16 17 20 21 22 rings 6 18 19 23 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 034CC4AB00000001 > 54.9701 > 30.518 > 10670039 82 18336840757701183524 11059048 146 18055087462551684480 12107698 1 18336262345591904098 12403260 363 18335972069979277434 12788726 201 18408887368674200608 12925494 130 17977667507218464849 12978246 48 18335421300805990280 13402501 40 18270114750911488896 14251764 38 18265330608130622930 14363568 33 17615141309084266697 14790565 3 17692814792507147537 15961568 22 18340207496179835982 20715895 44 17829313705874817829 21049683 118 17027411263251205025 21864079 5 18338514140962389822 22749437 52 18265609884358410708 23558518 356 18191586354507815019 23559900 14 18053662473869801470 38570 142 16952557895064689572 392239 28 18411419557096521960 463206 1 18050567648978990975 469060 322 18339093665099719801 474144 1 17533233083315728084 5081480 168 16768471867893534174 5309563 4 18195245752959700787 532947 4 17836359720341088277 6004065 56 18124307462096946559 6036956 94 18044379550352146517 653340 110 18412262818053898768 6608658 132 18270115850112179535 7808743 9 18195528314974762890 9981440 41 18336539443664306306 > 523.09 11.82 5.08 1.32 8 3.01 0.18 1.89 0.4 -3.66 0.21 0.12 -0.21 -0.3 > 1089.336 > 298.4 > 2 5 10 $$$$