1 434 TOXIN (HEMOLYTIC POLYPEPTIDE) 04-OCT-90 2MLT 2 1 N3 42.375000 -12.180000 24.780000 350 2 5 6 7 3 2 CT 43.603000 -11.488000 24.325000 351 1 3 8 9 4 3 C 43.288000 -10.171000 23.615000 352 2 4 10 5 4 O 42.111000 -9.896000 23.277000 354 3 6 5 H 42.625570 -13.042330 25.242280 353 1 7 6 H 41.788071 -12.383681 23.983678 353 1 8 7 H 41.872807 -11.586529 25.424744 353 1 9 8 H1 44.255755 -11.292617 25.188560 355 2 10 9 H1 44.165045 -12.145970 23.645896 355 2 11 10 N 44.323000 -9.391000 23.299000 41 3 11 14 12 11 CT 44.200000 -8.183000 22.475000 42 10 12 15 16 13 12 C 43.750000 -8.629000 21.119000 43 11 13 29 14 13 O 43.068000 -7.904000 20.409000 45 12 15 14 H 45.237580 -9.644709 23.644361 44 10 16 15 H1 43.442548 -7.515840 22.912223 46 11 17 16 CT 45.525000 -7.320000 22.425000 47 11 17 18 20 18 17 CT 45.924000 -6.837000 23.820000 49 16 19 21 22 19 18 CT 45.555000 -6.173000 21.386000 51 16 23 24 25 20 19 CT 44.837000 -6.338000 24.762000 53 17 26 27 28 21 20 HC 46.322593 -7.976865 22.047677 48 16 22 21 HC 46.712745 -6.075199 23.733156 50 17 23 22 HC 46.516448 -7.615672 24.322668 50 17 24 23 HC 46.507828 -5.624172 21.416110 52 18 25 24 HC 44.752002 -5.442944 21.565478 52 18 26 25 HC 45.428714 -6.551711 20.360998 52 18 27 26 HC 45.253724 -6.020908 25.729364 54 19 28 27 HC 44.090298 -7.118897 24.968485 54 19 29 28 HC 44.299641 -5.476035 24.339789 54 19 30 29 N 44.161000 -9.867000 20.749000 1 12 30 33 31 30 CT 43.999000 -10.264000 19.329000 2 29 31 34 35 32 31 C 42.433000 -10.405000 19.166000 3 30 32 36 33 32 O 41.912000 -10.061000 18.096000 5 31 34 33 H 44.240877 -10.587086 21.452701 4 29 35 34 H1 44.364697 -9.456321 18.677908 6 30 36 35 H1 44.474823 -11.242040 19.164592 6 30 37 36 N 41.862000 -10.961000 20.191000 7 31 37 40 38 37 CT 40.378000 -11.260000 20.106000 8 36 38 41 42 39 38 C 39.584000 -9.950000 20.087000 9 37 39 46 40 39 O 38.676000 -9.747000 19.278000 11 38 41 40 H 42.291706 -10.869234 21.100413 10 36 42 41 H1 40.170038 -11.828768 19.187711 12 37 43 42 CT 40.061000 -12.080000 21.350000 13 37 43 44 45 44 43 HC 38.993177 -12.343397 21.369377 14 42 45 44 HC 40.299096 -11.503282 22.255929 14 42 46 45 HC 40.653599 -13.006714 21.355256 14 42 47 46 N 39.936000 -9.001000 20.956000 15 38 47 50 48 47 CT 39.355000 -7.658000 21.083000 16 46 48 51 52 49 48 C 39.536000 -6.896000 19.795000 17 47 49 62 50 49 O 38.626000 -6.314000 19.126000 19 48 51 50 H 40.682876 -9.230907 21.595859 18 46 52 51 H1 38.282450 -7.742101 21.312265 20 47 53 52 CT 39.843000 -6.933000 22.338000 21 47 53 54 55 54 53 CT 39.237000 -5.519000 22.413000 23 52 56 57 58 55 54 CT 39.745000 -7.587000 23.653000 25 52 59 60 61 56 55 HC 40.934915 -6.834521 22.248429 22 52 57 56 HC 39.576192 -4.980127 23.309975 24 53 58 57 HC 38.137996 -5.550744 22.447382 24 53 59 58 HC 39.518843 -4.910866 21.540797 24 53 60 59 HC 40.134651 -6.943337 24.455415 26 54 61 60 HC 40.316498 -8.526452 23.681623 26 54 62 61 HC 38.702970 -7.830973 23.907264 26 54 63 62 N 40.752000 -7.021000 19.222000 27 48 63 66 64 63 CT 41.062000 -6.432000 17.957000 28 62 64 67 68 65 64 C 40.230000 -6.935000 16.870000 29 63 65 81 66 65 O 39.649000 -6.121000 16.029000 31 64 67 66 H 41.466512 -7.548278 19.703197 30 62 68 67 H1 40.956161 -5.339215 18.024964 32 63 69 68 CT 42.627000 -6.461000 17.880000 33 63 69 72 73 70 69 CT 43.125000 -6.023000 16.524000 35 68 70 71 74 71 70 CT 42.706000 -4.584000 16.210000 37 69 75 76 77 72 71 CT 44.669000 -6.152000 16.638000 39 69 78 79 80 73 72 HC 42.956713 -7.489679 18.087627 34 68 74 73 HC 43.016336 -5.788885 18.658896 34 68 75 74 HC 42.659084 -6.686492 15.780561 36 69 76 75 HC 43.068139 -4.263211 15.222098 38 70 77 76 HC 43.105743 -3.875192 16.950133 38 70 78 77 HC 41.611717 -4.472008 16.208666 38 70 79 78 HC 45.169905 -5.859291 15.703433 40 71 80 79 HC 44.973609 -7.184996 16.861903 40 71 81 80 HC 45.070816 -5.512584 17.437807 40 71 82 81 N 39.981000 -8.229000 16.721000 271 64 82 85 83 82 CT 39.079000 -8.646000 15.636000 272 81 83 86 87 84 83 C 37.648000 -8.063000 15.784000 273 82 84 103 85 84 O 37.031000 -7.839000 14.731000 275 83 86 85 H 40.121097 -8.848226 17.506514 274 81 87 86 H1 39.502276 -8.339028 14.668216 276 82 88 87 CT 38.854000 -10.176000 15.616000 277 82 88 92 93 89 88 CT 40.011000 -10.993000 15.144000 279 87 89 94 95 90 89 CT 39.691000 -12.487000 15.325000 281 88 90 96 97 91 90 CT 40.599000 -13.394000 14.493000 283 89 91 98 99 92 91 N3 39.966000 -14.755000 14.319000 285 90 100 101 102 93 92 HC 37.970567 -10.379698 14.993061 278 87 94 93 HC 38.561669 -10.488016 16.629503 278 87 95 94 HC 40.905657 -10.735502 15.729904 280 88 96 95 HC 40.198604 -10.783888 14.080479 280 88 97 96 HC 38.640646 -12.672733 15.056188 282 89 98 97 HC 39.778838 -12.755148 16.388194 282 89 99 98 HP 41.567164 -13.545019 14.992853 284 90 100 99 HP 40.756857 -12.975748 13.487940 284 90 101 100 H 40.581822 -15.373487 13.753458 286 91 102 101 H 39.049768 -14.671243 13.834124 286 91 103 102 H 39.808686 -15.204412 15.243598 286 91 104 103 N 37.111000 -7.988000 16.981000 15 83 104 107 105 104 CT 35.792000 -7.369000 17.211000 16 103 105 108 109 106 105 C 35.776000 -5.881000 16.885000 17 104 106 119 107 106 O 34.775000 -5.402000 16.257000 19 105 108 107 H 37.617564 -8.366263 17.768661 18 103 109 108 H1 35.033177 -7.885816 16.605121 20 104 110 109 CT 35.113000 -7.600000 18.562000 21 104 110 111 112 111 110 CT 34.774000 -9.045000 18.851000 23 109 113 114 115 112 111 CT 35.769000 -6.970000 19.726000 25 109 116 117 118 113 112 HC 34.176891 -7.022382 18.554403 22 109 114 113 HC 34.288661 -9.158768 19.831562 24 110 115 114 HC 35.673169 -9.678613 18.856383 24 110 116 115 HC 34.087821 -9.458517 18.097235 24 110 117 116 HC 35.225689 -7.179175 20.659305 26 111 118 117 HC 35.822941 -5.876670 19.617745 26 111 119 118 HC 36.797846 -7.336061 19.858190 26 111 120 119 N 36.860000 -5.176000 17.216000 27 105 120 123 121 120 CT 36.899000 -3.759000 16.725000 28 119 121 124 125 122 121 C 36.778000 -3.644000 15.254000 29 120 122 138 123 122 O 36.328000 -2.551000 14.694000 31 121 124 123 H 37.730307 -5.662617 17.376840 30 119 125 124 H1 36.095618 -3.181560 17.205771 32 120 126 125 CT 38.227000 -3.088000 17.147000 33 120 126 129 130 127 126 CT 38.462000 -3.091000 18.615000 35 125 127 128 131 128 127 CT 39.783000 -2.288000 18.873000 37 126 132 133 134 129 128 CT 37.265000 -2.535000 19.351000 39 126 135 136 137 130 129 HC 38.218709 -2.054865 16.769426 34 125 131 130 HC 39.047762 -3.610207 16.633531 34 125 132 131 HC 38.632082 -4.136588 18.911340 36 126 133 132 HC 40.027597 -2.244316 19.944571 38 127 134 133 HC 39.703420 -1.251335 18.513846 38 127 135 134 HC 40.641890 -2.745943 18.360559 38 127 136 135 HC 37.424774 -2.531098 20.439328 40 128 137 136 HC 36.358855 -3.127431 19.156252 40 128 138 137 HC 37.049119 -1.499510 19.049081 40 128 139 138 N 37.320000 -4.627000 14.530000 65 121 139 142 140 139 CT 37.338000 -4.508000 13.084000 66 138 140 143 144 141 140 C 36.072000 -5.022000 12.458000 67 139 141 152 142 141 O 35.694000 -4.554000 11.333000 69 140 143 142 H 37.428137 -5.540273 14.947538 68 138 144 143 H1 37.484539 -3.454354 12.804078 70 139 145 144 CT 38.687000 -5.179000 12.486000 71 139 145 146 147 146 145 OH 38.285000 -6.538000 12.354000 73 144 148 147 146 CT 39.877000 -5.049000 13.451000 75 144 149 150 151 148 147 H1 38.832715 -4.764325 11.477629 72 144 149 148 HO 39.021207 -7.008262 12.006938 74 145 150 149 HC 40.786831 -5.507216 13.035976 76 146 151 150 HC 39.673514 -5.541214 14.413454 76 146 152 151 HC 40.110835 -3.995861 13.665985 76 146 153 152 N 35.315000 -5.870000 13.113000 65 140 153 156 154 153 CT 34.132000 -6.405000 12.343000 66 152 154 157 158 155 154 C 32.874000 -6.299000 13.140000 67 153 155 166 156 155 O 31.823000 -5.889000 12.630000 69 154 157 156 H 35.251349 -5.794344 14.118149 68 152 158 157 H1 34.020328 -5.842818 11.404128 70 153 159 158 CT 34.462000 -7.925000 11.935000 71 153 159 160 161 160 159 OH 34.702000 -8.591000 13.199000 73 158 162 161 160 CT 35.695000 -7.959000 11.047000 75 158 163 164 165 162 161 H1 33.546437 -8.345500 11.493497 72 158 163 162 HO 34.899748 -9.488543 13.001737 74 159 164 163 HC 35.950474 -8.986290 10.747989 76 160 165 164 HC 36.574026 -7.539753 11.558414 76 160 166 165 HC 35.546023 -7.378133 10.124829 76 160 167 166 N 32.918000 -6.606000 14.420000 1 154 167 170 168 167 CT 31.584000 -6.595000 15.140000 2 166 168 171 172 169 168 C 31.264000 -5.168000 15.584000 3 167 169 173 170 169 O 30.060000 -4.914000 15.603000 5 168 171 170 H 33.758402 -6.405394 14.943051 4 166 172 171 H1 30.796884 -6.953269 14.460227 6 167 173 172 H1 31.637173 -7.250658 16.021638 6 167 174 173 N 32.195000 -4.276000 15.948000 27 168 174 177 175 174 CT 31.923000 -2.919000 16.364000 28 173 175 178 179 176 175 C 31.251000 -2.004000 15.324000 29 174 176 192 177 176 O 30.232000 -1.308000 15.679000 31 175 178 177 H 33.159737 -4.574447 15.930342 30 173 179 178 H1 31.322219 -2.930833 17.285370 32 174 180 179 CT 33.146000 -2.183000 17.008000 33 174 180 183 184 181 180 CT 32.913000 -1.523000 18.351000 35 179 181 182 185 182 181 CT 33.999000 -0.517000 18.760000 37 180 186 187 188 183 182 CT 31.587000 -0.842000 18.531000 39 180 189 190 191 184 183 HC 33.514411 -1.441859 16.283443 34 179 185 184 HC 33.973847 -2.903602 17.081506 34 179 186 185 HC 32.886813 -2.325096 19.103301 36 180 187 186 HC 33.784774 -0.066041 19.740175 38 181 188 187 HC 34.083600 0.305038 18.033986 38 181 189 188 HC 34.987642 -0.994261 18.829354 38 181 190 189 HC 31.496541 -0.389220 19.529403 40 182 191 190 HC 30.750659 -1.547099 18.415376 40 182 192 191 HC 31.440965 -0.038700 17.793855 40 182 193 192 N 31.689000 -1.979000 14.106000 96 175 193 199 194 193 CT 31.026000 -1.278000 13.030000 97 192 194 196 197 195 194 C 29.521000 -1.670000 12.857000 98 193 195 206 196 195 O 28.657000 -0.801000 12.744000 99 194 197 196 H1 31.106396 -0.193263 13.193960 100 193 198 197 CT 31.845000 -1.614000 11.816000 101 193 198 200 201 199 198 CT 33.118000 -2.205000 12.303000 103 197 199 202 203 200 199 CT 33.098000 -2.363000 13.769000 105 192 198 204 205 201 200 HC 32.030572 -0.720634 11.201621 102 197 202 201 HC 31.309464 -2.311853 11.155544 102 197 203 202 HC 33.983286 -1.608083 11.979011 104 198 204 203 HC 33.329557 -3.161511 11.802670 104 198 205 204 H1 33.820433 -1.688389 14.251690 106 199 206 205 H1 33.307273 -3.402993 14.059896 106 199 207 206 N 29.207000 -2.952000 12.868000 7 194 207 210 208 207 CT 27.822000 -3.418000 12.724000 8 206 208 211 212 209 208 C 27.023000 -3.016000 13.951000 9 207 209 216 210 209 O 25.872000 -2.551000 13.769000 11 208 211 210 H 29.943181 -3.634498 12.979055 10 206 212 211 H1 27.372996 -2.963779 11.828411 12 207 213 212 CT 27.741000 -4.906000 12.502000 13 207 213 214 215 214 213 HC 26.691246 -5.218058 12.398872 14 212 215 214 HC 28.186861 -5.441815 13.352947 14 212 216 215 HC 28.283633 -5.183507 11.586282 14 212 217 216 N 27.570000 -3.117000 15.127000 27 208 217 220 218 217 CT 26.958000 -2.649000 16.351000 28 216 218 221 222 219 218 C 26.614000 -1.169000 16.344000 29 217 219 235 220 219 O 25.599000 -0.734000 16.933000 31 218 221 220 H 28.480366 -3.549967 15.189235 30 216 222 221 H1 26.050447 -3.235957 16.555519 32 217 223 222 CT 27.811000 -3.027000 17.542000 33 217 223 226 227 224 223 CT 27.384000 -2.550000 18.921000 35 222 224 225 228 225 224 CT 26.031000 -3.234000 19.257000 37 223 229 230 231 226 225 CT 28.445000 -2.970000 19.933000 39 223 232 233 234 227 226 HC 28.842244 -2.704918 17.335121 34 222 228 227 HC 27.926715 -4.120897 17.541424 34 222 229 228 HC 27.212037 -1.466022 18.847379 36 223 230 229 HC 25.659880 -2.932569 20.247661 38 224 231 230 HC 26.121716 -4.330241 19.262117 38 224 232 231 HC 25.252942 -2.974289 18.524078 38 224 233 232 HC 28.183148 -2.647669 20.951595 40 225 234 233 HC 29.426595 -2.534316 19.694985 40 225 235 234 HC 28.570331 -4.062540 19.958465 40 225 236 235 N 27.514000 -0.365000 15.791000 41 218 236 239 237 236 CT 27.343000 1.056000 15.618000 42 235 237 240 241 238 237 C 26.081000 1.392000 14.758000 43 236 238 254 239 238 O 25.380000 2.240000 15.282000 45 237 240 239 H 28.378104 -0.777218 15.469285 44 235 241 240 H1 27.255073 1.537858 16.602927 46 236 242 241 CT 28.579000 1.847000 15.132000 47 236 242 243 245 243 242 CT 29.586000 1.858000 16.352000 49 241 244 246 247 244 243 CT 28.268000 3.288000 14.691000 51 241 248 249 250 245 244 CT 30.856000 2.696000 16.161000 53 242 251 252 253 246 245 HC 29.033296 1.264749 14.316771 48 241 247 246 HC 29.862950 0.824883 16.608843 50 242 248 247 HC 29.060028 2.189972 17.259275 50 242 249 248 HC 29.174032 3.812708 14.353677 52 243 250 249 HC 27.835560 3.878398 15.512234 52 243 251 250 HC 27.548876 3.310550 13.858923 52 243 252 251 HC 31.505254 2.655236 17.048022 54 244 253 252 HC 30.619022 3.754524 15.978332 54 244 254 253 HC 31.449794 2.342088 15.305340 54 244 255 254 N 25.930000 0.759000 13.657000 55 237 255 258 256 255 CT 24.825000 0.827000 12.744000 56 254 256 259 260 257 256 C 23.499000 0.405000 13.438000 57 255 257 265 258 257 O 22.557000 1.165000 13.352000 59 256 259 258 H 26.680593 0.134635 13.398390 58 254 260 259 H1 24.728209 1.853419 12.360471 60 255 261 260 CT 25.076000 0.039000 11.491000 61 255 261 262 263 262 261 OH 23.902000 0.046000 10.670000 63 260 264 263 262 H1 25.329834 -0.996978 11.759920 62 260 264 263 H1 25.912442 0.493125 10.939516 62 260 265 264 HO 24.103223 -0.455979 9.901152 64 261 266 265 N 23.512000 -0.661000 14.161000 138 256 266 269 267 266 CT 22.492000 -1.085000 15.081000 139 265 267 270 271 268 267 C 22.083000 0.004000 16.012000 140 266 268 289 269 268 O 20.820000 0.244000 16.160000 142 267 270 269 H 24.320712 -1.259552 14.072568 141 265 271 270 H1 21.614124 -1.436874 14.519289 143 266 272 271 CT 22.854000 -2.410000 15.767000 144 266 272 281 282 273 272 C* 21.803000 -2.993000 16.678000 146 271 273 274 274 273 CW 20.917000 -3.950000 16.210000 147 272 275 283 275 274 CB 21.448000 -2.745000 18.041000 149 272 276 277 276 275 NA 20.060000 -4.304000 17.222000 150 273 276 284 277 276 CN 20.357000 -3.624000 18.372000 152 274 275 278 278 277 CA 21.879000 -1.892000 19.048000 153 274 279 285 279 278 CA 19.784000 -3.690000 19.612000 155 276 280 286 280 279 CA 21.292000 -1.950000 20.288000 157 277 280 287 281 280 CA 20.230000 -2.805000 20.601000 159 278 279 288 282 281 HC 23.791154 -2.258084 16.322576 145 271 283 282 HC 23.117055 -3.135657 14.983275 145 271 284 283 H4 20.887994 -4.356352 15.198992 148 273 285 284 H 19.312292 -4.980440 17.163158 151 275 286 285 HA 22.704285 -1.203248 18.867375 154 277 287 286 HA 18.958590 -4.370370 19.821514 156 278 288 287 HA 21.664724 -1.248166 21.034060 158 279 289 288 HA 19.807069 -2.803586 21.605603 160 280 290 289 N 22.930000 0.594000 16.823000 41 267 290 293 291 290 CT 22.628000 1.633000 17.766000 42 289 291 294 295 292 291 C 21.917000 2.819000 17.080000 43 290 292 308 293 292 O 20.942000 3.365000 17.655000 45 291 294 293 H 23.890819 0.285801 16.778957 44 289 295 294 H1 21.985038 1.230385 18.562556 46 290 296 295 CT 23.902000 2.192000 18.499000 47 290 296 297 299 297 296 CT 24.481000 0.986000 19.363000 49 295 298 300 301 298 297 CT 23.599000 3.421000 19.390000 51 295 302 303 304 299 298 CT 26.033000 1.304000 19.637000 53 296 305 306 307 300 299 HC 24.637821 2.440987 17.720172 48 295 301 300 HC 24.393228 0.049913 18.792003 50 296 302 301 HC 23.943163 0.929138 20.320861 50 296 303 302 HC 24.505691 3.791732 19.890468 52 297 304 303 HC 22.867448 3.181076 20.175664 52 297 305 304 HC 23.186069 4.254699 18.803115 52 297 306 305 HC 26.509612 0.511722 20.232933 54 298 307 306 HC 26.162021 2.248128 20.186524 54 298 308 307 HC 26.600043 1.392428 18.698575 54 298 309 308 N 22.464000 3.177000 15.957000 271 291 309 312 310 309 CT 21.888000 4.236000 15.157000 272 308 310 313 314 311 310 C 20.436000 3.910000 14.752000 273 309 311 330 312 311 O 19.685000 4.899000 14.971000 275 310 313 312 H 23.177365 2.588878 15.550402 274 308 314 313 H1 21.908126 5.177743 15.725079 276 309 315 314 CT 22.699000 4.646000 13.935000 277 309 315 319 320 316 315 CT 23.944000 5.416000 14.471000 279 314 316 321 322 317 316 CT 24.919000 5.669000 13.300000 281 315 317 323 324 318 317 CT 26.173000 6.287000 13.908000 283 316 318 325 326 319 318 N3 27.199000 6.564000 12.863000 285 317 327 328 329 320 319 HC 22.075813 5.316522 13.325051 278 314 321 320 HC 23.017746 3.729115 13.417580 278 314 322 321 HC 24.445062 4.812443 15.242139 280 315 323 322 HC 23.624901 6.378393 14.897586 280 315 324 323 HC 24.466173 6.378652 12.591945 282 316 325 324 HC 25.175773 4.711816 12.822646 282 316 326 325 HP 26.629291 5.606784 14.642238 284 317 327 326 HP 25.940466 7.243125 14.399685 284 317 328 327 H 28.048920 6.985012 13.289597 286 318 329 328 H 26.825822 7.225418 12.152462 286 318 330 329 H 27.474420 5.684639 12.380850 286 318 331 330 N 20.075000 2.728000 14.351000 287 310 331 334 332 331 CT 18.740000 2.273000 14.020000 288 330 332 335 336 333 332 C 17.807000 2.365000 15.177000 289 331 333 354 334 333 O 16.648000 2.899000 15.096000 291 332 335 334 H 20.813222 2.044861 14.259081 290 330 336 335 H1 18.346373 2.867928 13.182672 292 331 337 336 CT 18.733000 0.860000 13.418000 293 331 337 343 344 338 337 CT 19.309000 0.956000 12.004000 295 336 338 345 346 339 338 CT 19.117000 -0.300000 11.254000 297 337 339 347 348 340 339 N2 19.382000 -1.562000 11.991000 299 338 340 349 341 340 CA 20.624000 -2.104000 11.889000 301 339 341 342 342 341 N2 21.664000 -1.554000 11.252000 302 340 350 351 343 342 N2 20.870000 -3.271000 12.498000 302 340 352 353 344 343 HC 17.689206 0.515372 13.376449 294 336 345 344 HC 19.375469 0.222827 14.043495 294 336 346 345 HC 20.382393 1.189894 12.059865 296 337 347 346 HC 18.823781 1.783224 11.465239 296 337 348 347 H1 19.723492 -0.276246 10.336610 298 338 349 348 H1 18.100124 -0.325884 10.835320 298 338 350 349 H 18.597284 -2.142744 12.249954 300 339 351 350 H 21.602497 -0.662243 10.781801 303 341 352 351 H 22.544461 -2.048726 11.240408 303 341 353 352 H 20.167442 -3.763953 13.030456 303 342 354 353 H 21.792940 -3.674207 12.422466 303 342 355 354 N 18.257000 1.937000 16.323000 271 332 355 358 356 355 CT 17.500000 1.928000 17.550000 272 354 356 359 360 357 356 C 17.216000 3.361000 18.100000 273 355 357 376 358 357 O 16.204000 3.554000 18.811000 275 356 359 358 H 19.203767 1.586579 16.353629 274 354 360 359 H1 16.547956 1.400664 17.390221 276 355 361 360 CT 18.257000 1.128000 18.589000 277 355 361 365 366 362 361 CT 17.979000 -0.388000 18.463000 279 360 362 367 368 363 362 CT 16.858000 -0.657000 19.514000 281 361 363 369 370 364 363 CT 16.197000 -1.986000 19.278000 283 362 364 371 372 365 364 N3 15.412000 -2.493000 20.477000 285 363 373 374 375 366 365 HC 17.948155 1.485854 19.582255 278 360 367 366 HC 19.330318 1.326304 18.452383 278 360 368 367 HC 18.882982 -0.951184 18.738028 280 361 369 368 HC 17.597962 -0.608906 17.455026 280 361 370 369 HC 16.104518 0.142593 19.460004 282 362 371 370 HC 17.290216 -0.636309 20.525316 282 362 372 371 HP 16.941612 -2.755278 19.025485 284 363 373 372 HP 15.499302 -1.932051 18.429291 284 363 374 373 H 14.975227 -3.412490 20.264003 286 364 375 374 H 14.658676 -1.821866 20.729352 286 364 376 375 H 16.037860 -2.609062 21.299453 286 364 377 376 N 18.155000 4.268000 17.844000 287 356 377 380 378 377 CT 18.059000 5.674000 18.276000 288 376 378 381 382 379 378 C 16.996000 6.355000 17.441000 289 377 379 400 380 379 O 16.224000 7.166000 18.029000 291 378 381 380 H 18.973903 3.978966 17.328290 290 376 382 381 H1 17.773183 5.713283 19.337492 292 377 383 382 CT 19.446000 6.379000 18.188000 293 377 383 389 390 384 383 CT 20.182000 6.236000 19.542000 295 382 384 391 392 385 384 CT 21.577000 6.742000 19.433000 297 383 385 393 394 386 385 N2 21.715000 8.115000 18.950000 299 384 386 395 387 386 CA 21.745000 9.136000 19.837000 301 385 387 388 388 387 N2 21.508000 8.848000 21.086000 302 386 396 397 389 388 N2 22.134000 10.375000 19.512000 302 386 398 399 390 389 HC 19.271441 7.441940 17.965095 294 382 391 390 HC 20.024728 5.888350 17.391548 294 382 392 391 HC 20.197635 5.177659 19.841451 296 383 393 392 HC 19.644123 6.805494 20.314247 296 383 394 393 H1 22.163529 6.066786 18.792633 298 384 395 394 H1 22.080714 6.642606 20.405827 298 384 396 395 H 21.547075 8.300847 17.971551 300 385 397 396 H 21.308410 7.908295 21.397798 303 387 398 397 H 21.524393 9.592295 21.768536 303 387 399 398 H 22.430377 10.623548 18.579002 303 388 400 399 H 22.131293 11.088958 20.226392 303 388 401 400 N 16.889000 6.080000 16.192000 244 378 401 404 402 401 CT 15.836000 6.730000 15.339000 245 400 402 405 406 403 402 C 14.463000 6.162000 15.554000 246 401 403 417 404 403 O 13.435000 6.799000 15.227000 248 402 405 404 H 17.415743 5.305423 15.814280 247 400 406 405 H1 15.820614 7.812170 15.535648 249 401 407 406 CT 16.283000 6.713000 13.874000 250 401 407 411 412 408 407 CT 17.607000 7.505000 13.800000 252 406 408 413 414 409 408 C 18.413000 7.205000 12.564000 254 407 409 410 410 409 O 19.596000 7.559000 12.477000 255 408 411 410 N 17.757000 6.512000 11.624000 256 408 415 416 412 411 HC 15.508524 7.218332 13.278327 251 406 413 412 HC 16.454490 5.665595 13.584978 251 406 414 413 HC 18.212316 7.292672 14.693594 253 407 415 414 HC 17.393089 8.583012 13.846183 253 407 416 415 H 16.797888 6.227926 11.763667 257 410 417 416 H 18.216912 6.264188 10.759610 257 410 418 417 N 14.363000 4.945000 16.064000 614 402 418 421 419 418 CT 13.132000 4.360000 16.583000 615 417 419 422 423 420 419 C 12.618000 5.071000 17.837000 616 418 420 434 421 420 O2 11.409000 5.344000 17.597000 618 419 422 421 H 15.199819 4.380376 16.096149 617 417 423 422 H1 12.356582 4.384446 15.803173 619 418 424 423 CT 13.144000 2.874000 16.862000 250 418 424 428 429 425 424 CT 13.166000 1.972000 15.625000 252 423 425 430 431 426 425 C 13.506000 0.551000 16.116000 254 424 426 427 427 426 O 13.083000 0.180000 17.239000 255 425 428 427 N 14.304000 -0.117000 15.290000 256 425 432 433 429 428 HC 12.266899 2.639511 17.483055 251 423 430 429 HC 14.012445 2.657036 17.501320 251 423 431 430 HC 13.947299 2.317860 14.932214 253 424 432 431 HC 12.171737 1.969807 15.154429 253 424 433 432 H 14.632934 0.304100 14.432925 257 427 434 433 H 14.592535 -1.059306 15.511149 257 427 435 434 O2 13.428531 5.800246 18.448342 618 419 436