10084135 -OEChem-03282420573D 44 43 0 0 0 0 0 0 0999 V2000 4.5626 -0.4977 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 1.7744 -0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -0.3371 -1.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 -1.3693 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 -0.6708 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -2.6638 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 -1.6639 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 0.8756 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 2.2692 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 0.9820 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 2.5205 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 2.0875 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.3708 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 0.3521 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 0.2584 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 -0.7131 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 -0.8072 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5768 -1.8260 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7550 -1.9417 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -1.3150 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 0.2554 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 -3.3706 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -3.1495 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0099 -2.4671 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 -0.7409 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6835 -2.3483 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -2.1072 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -1.0284 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.3268 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 3.1348 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 1.4069 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 0.1486 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 2.8063 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 3.4022 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.9205 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 1.3689 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 -0.4453 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 1.0485 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 -1.5302 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8353 -0.0061 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -2.6291 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6859 -2.8653 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8236 -1.1018 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6778 -1.9733 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 29 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 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 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 10084135 > 1 > 1 235 30 220 43 192 160 179 163 174 4 216 120 84 226 14 99 233 224 139 218 127 237 251 76 132 11 239 231 244 125 130 5 152 210 75 103 219 208 50 211 177 13 104 153 128 24 199 57 193 89 166 169 123 79 90 157 213 151 18 61 94 86 21 116 248 183 82 150 182 204 22 19 32 64 69 45 42 142 49 137 70 159 245 171 136 2 232 56 243 8 112 85 178 164 175 195 205 190 113 78 215 95 181 98 165 35 92 124 53 253 173 59 26 194 214 154 97 217 149 129 143 15 184 109 91 68 38 222 83 66 114 140 118 55 197 63 161 201 202 191 72 141 71 198 51 44 115 74 155 40 236 67 117 207 209 88 33 121 119 23 7 27 110 107 6 158 134 101 230 60 146 133 167 223 188 126 227 80 10 241 206 96 12 180 58 102 250 16 28 47 246 54 225 168 162 37 36 17 249 9 242 234 20 228 186 147 212 240 52 106 100 65 81 172 229 131 138 34 170 247 39 176 62 187 87 145 48 93 108 221 29 122 31 135 111 77 252 25 238 73 148 185 200 144 105 46 3 203 196 189 156 41 > 27 1 -0.68 10 -0.14 11 0.14 12 -0.29 13 -0.29 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.29 19 0.14 2 -0.57 28 0.37 29 0.4 3 -0.73 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.28 40 0.15 41 0.15 5 0.3 8 0.62 9 0.14 > 9 > 7 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 donor 3 4 6 7 hydrophobe 4 9 11 12 13 hydrophobe > 19 > 0 > 0 > 4 > 0 > 0 > 1 > 2 > 0099DF2700000001 > 23.7296 > 35.524 > 10447042 23 18411140276805992837 10448021 39 17968362464840125459 10753850 27 18411420635613172747 12390115 104 9079108973656857589 12555020 224 17821734953050560139 12596602 18 17917431974181842026 13533116 47 18411983597834545056 13828863 39 10447928369743417285 13885169 86 9799684922494261135 14251751 18 18272368650943147921 14251752 14 18409449164373643777 14848178 5 18411138026227025803 15183329 4 15936404525060410855 15188451 53 18272649030465639091 15342168 16 9583525291643924545 15350500 16 18187069647004377714 16760501 71 11239989071097169019 17134984 74 18263647445034360423 17857418 61 18261680281234767384 20028762 73 18272374165423342958 20526848 3 8574716801869946735 20621476 78 18187081745652703251 20621476 91 18342170034388789456 21315764 119 17603862339256833343 21585483 132 18127391566644294543 21637258 2 18201437008826319597 23253445 4 13470419881166453825 23389318 12 18187091659444739534 23622692 118 18335140864836903516 3014063 24 18412824690081136255 312425 54 17202500913272186787 339767 52 18040438789367087434 5283384 97 18334293162952284659 5718773 13 18410291402205469247 57583515 39 18409731802922202533 5924683 9 18337958861456861105 59682541 52 16081357549497169179 6438161 24 18201151166248066967 76465 3 18409172090704677064 96874 4 18341606027895304799 9689198 14 7997692034619292647 > 374.29 18.34 2.95 1.34 15.07 0.32 -0.19 -19.85 2.42 0.11 0.17 0.27 0.14 -2.17 > 716.95 > 228 > 2 5 10 $$$$