5281435 -OEChem-05092421443D 53 54 0 1 0 0 0 0 0999 V2000 -2.7055 2.4148 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 0.4976 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 4.5580 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7904 -0.5126 -1.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -0.9847 -1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -1.8945 -0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 0.1532 -1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 1.1773 0.4419 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3035 0.1061 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1545 1.1101 -0.0567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1794 -1.3422 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 2.6125 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 0.1128 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -2.1722 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 3.3512 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 -0.7447 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -1.9931 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 -3.1375 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -2.6470 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 3.2567 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 -2.3443 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 -0.6689 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -0.3183 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 -0.3328 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 -0.5755 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5668 0.4369 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -0.1189 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 1.1570 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 0.1088 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 0.9502 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -1.2674 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -1.9713 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -0.0282 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3418 -1.7723 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2953 -2.3223 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -3.5221 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -3.9748 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -2.4858 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 2.7677 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 4.3098 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 -1.4051 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -3.1070 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -2.6617 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 -1.5868 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 0.1643 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -0.5412 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9982 0.3223 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 1.4660 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 0.3578 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -0.1209 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 0.0518 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -2.5189 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 0.2603 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 47 1 0 0 0 0 5 23 2 0 0 0 0 6 25 1 0 0 0 0 6 52 1 0 0 0 0 7 26 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 5281435 > 0.8 > 1 170 188 72 142 112 135 62 147 169 154 194 240 247 155 192 211 31 65 44 178 20 90 127 19 45 97 94 233 108 244 201 105 237 156 165 48 204 193 80 206 172 121 21 57 246 140 236 141 113 207 114 159 196 202 148 213 190 49 40 84 106 87 128 153 168 184 173 111 27 76 30 221 101 92 36 99 239 115 161 243 174 180 177 179 81 149 163 185 77 217 12 6 109 139 249 103 229 191 160 82 29 104 216 43 151 5 41 176 7 91 162 124 63 189 157 138 64 85 61 158 152 123 227 32 73 228 125 197 11 100 225 226 130 74 133 171 18 220 222 187 224 232 122 250 231 96 182 4 223 67 200 146 66 132 164 28 15 78 234 137 145 107 144 210 219 8 58 120 205 209 2 167 199 183 195 203 70 118 86 134 3 83 17 69 238 252 9 102 214 150 23 218 136 38 52 235 68 37 95 88 71 51 93 42 22 212 251 10 33 26 241 16 131 181 98 166 215 245 242 208 54 89 55 60 35 34 13 53 126 14 198 119 116 39 186 175 143 46 248 110 129 50 25 117 24 56 75 47 79 59 230 > 36 1 -0.43 10 0.42 11 0.14 12 -0.12 13 -0.29 14 -0.28 15 0.71 16 -0.28 17 0.14 18 0.14 19 -0.29 2 -0.43 20 -0.3 21 0.14 22 0.42 23 0.71 24 -0.12 25 0.42 26 0.28 27 -0.3 3 -0.57 33 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 47 0.4 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.4 6 -0.68 7 -0.68 8 0.14 9 0.28 > 7 > 10 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 5 1 8 10 12 15 rings > 27 > 4 > 0 > 2 > 0 > 0 > 1 > 1 > 0050969B00000001 > 75.7697 > 50.757 > 10319926 262 18268129995738930346 10366900 7 18201434783606252410 10369192 42 17055815303941064504 10411042 1 18193844962177246611 10670039 82 18336833009648642532 10675989 125 17036118214180003821 10906281 52 18338238142522622993 1100329 8 18335985363261033865 11056379 131 18338526235553456364 11578080 2 17242987271805379853 12011746 2 18411973672592411255 12107183 9 17684926909047698890 12236239 1 17530682126208140786 12553582 1 18409740573029169265 12596602 18 17531247292354189362 12788726 201 18334573538464418610 13140716 1 18265619956172699763 13583140 156 16732991928760457952 13782708 43 17846786174707590222 138480 1 15743316723858568393 14251757 5 18187651370233573274 14790565 3 17618793457041623953 15042514 8 18409453565712588251 15250474 111 18115863015190461658 15927050 60 17765430947051995509 16087824 20 18409453549619902561 16752209 62 18336257951401828450 18222031 100 18341884233899989569 20775438 99 16832583717011231471 21033648 29 17704065209671195762 21236236 1 18342178821427718177 21285901 2 18131634460980298287 2297311 6 18338808891667285382 23402539 116 18341889675897873271 23557571 272 18272093760256868268 23559900 14 18338231690790713168 283562 15 18340204081870824089 3004659 81 18113614637742342103 335352 9 18409167740788672423 484989 97 18116989104556088047 57527452 28 16487250011386647335 59755656 215 18338231553468083575 7226269 152 18334012800392942739 9709674 26 18270125600136476830 > 514.56 11.42 4.12 1.24 14.16 4.15 0.04 -5.2 -2.59 -3.96 0.27 0.34 -0.49 0.14 > 1062.002 > 292.5 > 2 5 10 $$$$