70761755 -OEChem-03292401213D 53 56 0 1 0 0 0 0 0999 V2000 -5.2970 -2.9277 0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -1.1201 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 0.2220 0.4444 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 1.0677 0.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 1.2932 -1.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 -0.2746 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 2.3490 0.7974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -0.2046 0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9180 -2.4761 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -0.6454 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -0.7921 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0066 -3.4099 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 -1.6226 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 1.1823 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -0.0114 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 2.2437 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 -1.2046 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -1.2708 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 -2.6049 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 0.9184 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 3.4998 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 2.5295 -1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -2.4574 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 -3.0694 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 2.1497 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 3.6538 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 2.9826 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 -0.1163 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 -2.4728 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 -2.9110 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 0.3301 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -0.5572 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 -1.6080 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -1.1846 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 -4.4063 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 -3.5182 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 -1.6699 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5224 -1.3029 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.1339 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 2.1178 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 -2.0995 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -3.3452 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 4.3571 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 -1.7694 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 -2.0733 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 -3.4256 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -2.3955 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 -4.0669 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 -3.1209 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 2.5962 -2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 2.4014 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 4.6235 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 4.0319 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 22 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 27 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 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 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 70761755 > 0.8 > 1 140 285 119 124 260 61 220 41 304 18 185 206 179 70 248 136 214 121 72 117 85 261 297 47 129 165 301 106 149 122 31 224 25 19 196 274 258 39 98 290 201 298 162 257 246 193 197 303 241 169 65 24 175 52 263 161 256 32 288 168 87 294 138 209 227 194 33 233 281 252 9 191 178 296 284 55 101 142 212 268 300 90 148 239 231 249 147 282 265 273 238 120 158 213 103 199 270 182 116 255 94 74 269 107 73 69 3 20 279 188 295 66 232 123 210 95 291 187 76 143 262 184 102 118 278 104 205 229 112 177 77 109 49 80 276 299 99 287 266 139 217 91 216 135 157 180 245 240 34 27 207 275 133 226 30 132 130 151 166 68 211 228 43 144 242 42 280 56 46 283 230 5 160 86 88 221 243 113 155 13 40 38 96 110 78 45 293 7 108 267 63 171 10 208 172 48 198 174 247 97 21 223 218 292 89 14 225 44 190 62 111 286 235 37 219 29 57 105 164 141 153 50 189 12 202 71 64 83 259 58 156 170 277 125 183 254 253 159 60 82 271 236 17 15 192 163 51 134 92 272 146 128 222 67 23 237 75 35 195 16 93 126 181 176 251 79 8 203 114 150 115 6 84 28 145 59 53 302 131 200 173 250 152 186 234 22 54 36 81 244 2 127 100 4 204 215 289 167 154 137 11 264 26 > 33 1 -0.56 10 0.27 11 0.37 12 0.28 13 0.28 14 0.17 15 0.07 16 -0.15 17 -0.14 18 0.37 19 0.06 2 -0.81 20 -0.03 21 -0.15 22 0.16 25 -0.15 26 -0.15 27 0.14 3 -0.87 39 0.4 4 0.6 40 0.15 41 0.15 43 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.58 7 -0.71 8 0.41 9 0.27 > 7.2 > 12 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 19 23 24 hydrophobe 5 4 7 20 25 27 rings 6 1 2 9 10 12 13 rings 6 4 6 15 17 18 20 rings 6 5 14 16 21 22 26 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 11 > 0437BD1B00000001 > 65.6911 > 61.024 > 10165383 225 17683814215617009349 10670039 82 18189346826239140860 10764073 3 17987536840101755161 11045515 52 18116146852493571357 11405975 8 18339079268474519952 12107183 9 18057058908110944691 12293681 4 18054225419538824212 12403259 226 18410572885761383160 12623949 98 18129398144434525007 12633046 712 18191015704163608598 12916754 54 18341617005482793787 12988421 55 16768412846632327272 13004483 165 18338508746736848867 13383665 225 18187943801439994884 1361 2 17690839386069104137 13690498 29 18338815432918574910 13944108 23 16169739266277298708 140371 6 18045509870064445209 14114206 34 15213588836382513220 14347332 77 18408318861223554683 14910302 57 18410008823326802159 15361156 5 18263097620126319430 15961568 22 17970347229436302868 17492 89 18412824685812653162 17844677 252 18411423877881205018 1813 80 17896040017664607957 18393751 57 17621583339401638048 19311894 1 18124035620130097954 19958102 18 18262227812545876695 20286276 3 18412550885926455296 20600515 1 17096928186153043647 21307412 95 17625836963416098382 21703447 108 18337942472177969706 221357 26 18411702071402544654 221490 88 18341614798344259584 22393880 68 18335700477853793850 22440779 20 17030561552684615850 23557571 272 18187639262651758557 23559900 14 18412820274559103659 32027 91 17767124207918103750 350125 39 18410859840994823257 44062 13 18266181630136199166 46194498 28 18342463660075965430 497634 4 18202295696773207609 5104073 3 18272931583848471954 5252454 2 17534623711710258917 5281201 14 18412266108309726564 59755656 215 18339364201110906664 59755656 520 18120091676818034989 621550 34 18196927997018267592 6287921 2 18261683670043871548 70251023 43 18335144223696371867 7399639 24 18125711525249432680 9709674 26 18412260627562146224 > 519.89 12.56 5.06 1.17 3.84 0.86 -0.61 -8.7 -0.57 -2.18 -0.32 0.26 0.39 2.81 > 1111.794 > 286.9 > 2 5 10 $$$$