49790803 -OEChem-04242412113D 42 45 0 0 0 0 0 0 0999 V2000 -4.1170 2.7224 0.1717 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 1.5376 -0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 -0.2235 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 0.6866 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 3.0648 0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 2.1789 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 0.8838 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 3.2458 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 0.2262 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 1.7774 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 0.2534 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 -1.6112 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 4.5000 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 4.3587 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 0.3673 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 0.1645 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 -2.1731 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -2.4216 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 0.3923 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6666 0.1894 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -3.5455 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -3.7943 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 0.3033 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -4.3562 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 -4.1215 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 -4.6055 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 -0.2613 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -0.4079 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 2.3538 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 0.0363 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 5.4602 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 5.1415 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 0.4391 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 0.0772 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 -1.5685 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4798 -1.9961 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2051 0.4815 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 0.1206 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 -4.4252 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4482 0.3229 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 -5.4277 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -5.0342 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 3 0 0 0 0 26 42 1 0 0 0 0 M END > 49790803 > 0.8 > 2 159 64 48 139 118 160 181 198 224 147 97 27 134 82 227 36 144 236 126 184 84 245 30 98 235 154 165 76 210 178 148 101 221 172 192 89 128 133 145 60 80 183 7 63 61 138 59 173 79 209 69 111 103 229 174 44 16 216 113 1 53 161 213 21 117 29 127 140 214 238 93 179 136 99 167 207 49 204 188 105 18 177 175 25 223 54 240 73 109 135 124 168 151 19 116 94 24 211 115 202 123 143 244 11 243 72 68 233 42 28 40 122 219 17 131 70 164 14 141 166 56 55 3 142 121 91 45 171 75 52 158 239 149 35 194 43 191 231 100 193 242 201 228 50 169 4 13 74 125 217 96 67 22 104 232 206 150 200 85 90 132 205 8 203 199 234 225 162 39 47 37 120 237 71 230 12 88 182 57 10 180 163 86 208 81 65 119 5 241 31 185 20 153 130 226 146 83 106 187 196 78 215 197 155 58 195 26 51 110 190 15 176 212 152 38 157 102 9 220 66 33 189 34 218 77 108 114 92 46 6 23 32 62 41 156 222 87 129 186 95 107 137 112 170 > 40 1 -0.08 10 0.72 11 -0.14 12 0.1 13 -0.15 14 -0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.07 26 -0.18 29 0.4 3 -0.6 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.18 5 -0.57 6 0.04 7 0.41 8 0.26 9 0.51 > 5 > 8 1 2 donor 1 26 hydrophobe 1 3 donor 4 2 4 5 10 cation 5 1 6 8 13 14 rings 6 11 15 16 19 20 23 rings 6 12 17 18 21 22 24 rings 6 4 5 6 7 8 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 02F7BF5300000002 > 74.687 > 40.675 > 10290309 65 17976255734467702996 10411042 1 18123751125907922631 10483366 6 18339628019941437095 107951 10 18269845215590407669 10937287 8 18194965132407253379 10940486 97 18334583451408031372 1100329 8 18266458883734564027 11056379 131 18411990165261637772 11135609 187 18191853532293239245 11135926 11 18266456517799382853 12107183 9 17837513087065741819 12553582 1 18193003844255751562 12788726 201 18335982068678629202 138480 1 16682038038915221677 140371 6 17690554617116526897 14251757 5 18190185774827032774 14363568 33 16750741637373886954 14659021 117 18266452290632873344 14725015 67 18269265931971882818 14790565 3 18051696546847242193 14844126 61 18408885152582060697 14866123 147 18412266164271070979 15230672 131 18121507856722480158 15250474 111 18334565825262577202 15463212 79 18334575698738178440 15927050 60 18268710498395683511 167882 2 17759803641903244161 18785283 64 17400649225199187473 20775438 99 16469775742668172590 21133410 32 15434265493544919258 22849339 104 18269292217229471404 23536364 44 18267280184587356919 23559900 14 17691396838749586719 24771750 20 17471588632801860789 255183 313 18270700696425982929 3027735 51 18412262847987021922 3178227 256 18337124457871756555 4073 2 18342176640739489564 5385378 56 17763755291020652537 613672 6 17908122619092555026 653340 110 18340192073258413250 9981440 41 18193001409167719561 9982175 49 17677038046510487730 > 518.99 10.85 7.52 1.02 20.84 4.62 0.07 -5.09 1.45 -11.44 -1.17 0.97 0.5 -1.72 > 1126.7 > 282.7 > 2 5 10 $$$$