15559736 -OEChem-09042102183D 55 58 0 1 0 0 0 0 0999 V2000 1.4498 -2.5068 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -0.4789 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 -1.1408 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 -3.4204 -1.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -1.1837 1.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -4.8338 -0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.3576 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -2.2877 1.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 -2.9717 0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 2.0382 -1.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6132 0.2552 -1.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 4.9846 1.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 3.2578 -2.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 5.1392 -0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -1.3673 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7365 -2.8748 -0.4598 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0463 -0.7109 0.6296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2434 -3.1556 -0.6793 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6006 -1.0853 0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9378 -4.6484 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -0.1640 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 1.0220 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 -1.1932 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 -0.8270 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 0.4347 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 2.1001 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -1.7272 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 0.8049 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 2.1762 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 3.0469 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 -1.3545 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 -0.0910 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 4.0672 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 3.1965 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 4.1420 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -0.9065 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 -3.3605 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 0.3749 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -2.7909 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -0.7219 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -5.0638 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 -5.2083 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 -1.5896 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -2.9962 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -0.7721 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -4.3265 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 1.4427 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 2.9963 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 -2.0431 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 -3.4330 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 2.5200 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5561 1.1604 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 5.6154 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 2.5218 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 5.0307 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 46 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 23 2 0 0 0 0 9 27 1 0 0 0 0 9 50 1 0 0 0 0 10 28 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 34 1 0 0 0 0 13 54 1 0 0 0 0 14 35 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 29 34 1 0 0 0 0 29 47 1 0 0 0 0 30 33 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 M END > 15559736 > 0.8 > 3 42 191 189 234 55 164 46 146 92 159 229 170 184 177 207 227 195 148 81 171 128 48 204 105 212 93 116 86 71 249 17 67 124 57 243 153 211 199 174 231 215 217 111 38 188 209 50 224 200 139 11 228 240 123 126 114 25 241 109 213 12 172 154 155 52 181 250 201 37 54 219 113 27 121 221 239 120 197 150 149 216 10 226 168 23 238 125 236 32 130 144 244 137 192 208 182 178 106 160 122 179 36 147 166 96 142 100 202 68 133 60 47 7 180 145 97 218 84 169 56 251 225 89 45 99 4 51 15 53 117 152 193 72 66 214 203 30 107 18 65 102 242 156 43 44 110 118 222 94 165 24 161 8 143 77 183 176 73 20 157 220 158 33 245 83 13 210 185 41 90 223 85 246 138 59 136 248 173 108 163 235 39 247 186 91 127 135 175 29 14 103 70 205 31 88 6 115 101 140 196 49 141 35 194 162 64 131 104 80 76 9 40 79 232 87 78 132 22 119 19 28 129 74 58 69 167 63 5 34 21 190 187 237 233 151 82 61 26 98 1 2 95 112 62 198 134 75 230 206 16 > 48 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.36 20 0.28 21 0.09 22 0.05 23 0.47 24 0.09 25 0.08 26 0.03 27 0.08 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.08 34 0.08 35 0.08 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 53 0.45 54 0.45 55 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > 5.2 > 22 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 15 16 17 18 19 rings 6 24 25 27 28 31 32 rings 6 26 29 30 33 34 35 rings 6 7 21 22 23 24 25 rings > 35 > 0 > 5 > 0 > 0 > 0 > 1 > 483 > 00ED6C3800000003 > 108.2879 > 111.779 > 10190108 129 16611684688239061345 10675989 125 17468748594730986199 11115154 58 17701231674572269293 11513181 2 18193272121156625759 12788726 201 17830736456624954002 131258 43 18058188175846887348 13540713 4 18041842947794870067 1361 2 18341323457363888134 140371 6 18339647745903138753 14068700 686 18056755422007291170 14955137 171 18341609334908625096 15081414 286 18338803295472624539 15230672 131 17831297569483300944 15420108 30 17834655473060531064 15439362 3 18265611159658242629 15664445 248 18336823104895187706 15775530 1 18043831972244225091 15927050 60 17907860961648427004 18393751 57 18055603267060223722 18681886 176 18411134762542959210 20028762 73 16898221331131308555 20600515 1 18119507882829105312 20775438 99 18051387833794946623 21120745 212 17983030959487989380 21857420 4 18266173920564226588 23559900 14 18410285930796617675 24771750 20 18189907576730891485 25019877 29 17704068521966687278 3298306 158 18121786298586765356 38695281 34 18123468538566025464 4017518 198 18052827133539643700 4280585 95 18261949631529630218 46194498 28 18260264174978256679 463206 1 18411983537979985167 5081480 168 18041265613436740917 57527585 103 17245311485136849826 6004065 56 18340476833357856967 6443956 14 18411698777215538640 6669772 16 17912089657457170692 7399639 24 17984117290014004458 > 638.11 9.97 7.18 1.43 11.71 3.49 0.01 -4.91 3.03 -9.24 0.66 -0.63 0.69 1.3 > 1408.33 > 338.1 > 2 5 10 $$$$