54657222 -OEChem-04232423293D 65 68 0 1 0 0 0 0 0999 V2000 1.6465 2.5130 -2.7439 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -0.8107 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -2.0540 -2.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 -4.4536 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 1.7632 1.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 1.7153 -0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 -3.4749 0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 2.0460 -0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.1622 0.7341 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -2.2465 0.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0628 -1.8440 -0.7878 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3394 -2.3971 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -1.2392 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 -1.1057 0.4102 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1199 -1.2567 -1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 0.0346 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -3.4717 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -4.7775 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -2.2249 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 1.3632 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -1.5590 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 -1.7674 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 -0.4364 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -0.6308 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 0.0317 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 3.3395 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 3.2221 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 0.9456 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 2.8541 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 3.4915 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3634 1.1046 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 2.7557 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 3.3931 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 3.0253 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2410 2.3138 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -1.4169 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -2.7189 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.4747 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -3.3190 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 -0.3369 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 -1.4089 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 -2.0343 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -0.2178 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 -1.1925 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5001 0.1216 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8213 -0.1658 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -4.7578 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -5.5652 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -5.0110 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 -2.2935 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 0.0714 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 1.6164 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.9087 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 3.8881 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 3.9104 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6903 -0.6996 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 3.7777 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9760 0.1960 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 1.1956 2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 2.4881 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 3.6030 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 2.9525 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7222 2.2403 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0244 2.3926 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6533 3.2376 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 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 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 54657222 > 1 > 1 244 108 151 255 126 59 78 5 73 169 42 149 170 212 66 55 238 150 81 15 69 190 156 249 102 227 174 250 121 210 111 242 164 160 93 106 101 72 254 113 142 229 215 84 233 205 87 39 61 193 178 120 105 70 155 177 159 253 52 45 226 129 211 32 144 217 143 152 225 167 79 252 8 22 248 161 194 114 139 97 48 163 54 259 62 257 234 46 135 117 71 228 43 236 231 67 146 196 191 90 41 77 75 136 179 86 195 127 157 208 172 132 107 158 68 137 175 187 12 26 133 202 198 200 258 223 49 218 168 2 237 95 199 34 214 246 182 128 125 154 147 140 110 11 123 230 173 213 206 207 92 247 145 88 29 221 96 65 94 165 222 10 192 162 63 116 220 203 239 37 47 251 16 131 219 183 171 57 216 243 180 197 166 153 85 36 241 76 20 124 30 148 14 50 58 17 181 186 35 38 18 13 60 240 91 64 56 224 27 82 115 80 53 31 134 74 23 188 21 119 138 103 184 232 24 189 204 100 245 25 118 130 7 185 3 83 122 6 19 209 40 89 104 44 235 256 112 98 176 28 33 201 51 109 9 4 99 141 > 41 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.44 27 -0.14 28 0.57 29 0.18 3 -0.36 30 -0.15 31 0.06 32 -0.15 33 -0.15 34 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 56 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.66 8 -0.73 9 -0.55 > 9.4 > 11 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 27 29 30 32 33 34 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 034200C600000001 > 105.6408 > 55.823 > 10006869 2 17981601568485571055 10190108 129 18189901924923123354 1100329 8 18410291453955690046 12156800 1 16891527186660631532 12422481 6 18408884014695866709 12633257 1 18043229435745917458 12677640 9 18195806486963659763 12925494 130 18339922718805752617 13122387 1 17042307352120400864 13140716 1 18337391650858595279 14020679 6 17821734961482174595 15219462 58 14059211719919167629 15264996 154 18191046537791711791 15297060 5 18202285844439841546 17974551 9 17983005949492478416 20764821 26 18263623182463015828 21585483 110 18337379440958110781 35225 105 17109325896899679540 392239 28 18338508643145729387 394071 54 18200322000946113841 445580 8 18272083916023040272 463206 1 18338795736093040728 5081480 168 17484566418042500526 5109719 28 18269572593706968905 56638632 10 18341880927350730285 > 677.86 10.58 6.22 1.89 16.41 1.87 -0.66 -6.82 5.72 -2.27 0.72 -0.51 -0.57 -1.28 > 1435.82 > 375.3 > 2 5 10 $$$$