44480550 -OEChem-03292409133D 69 72 0 1 0 0 0 0 0999 V2000 -0.0678 1.9573 2.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7598 -1.3229 2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -4.2596 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 2.1204 3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 -0.5889 1.8627 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 -3.8828 0.2543 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -2.6926 3.0316 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8941 -2.3588 4.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -3.3623 2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -1.4823 2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 1.7267 1.5745 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8576 0.6727 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.3808 4.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -3.8863 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 3.0269 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 0.7712 5.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 -0.1971 5.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 2.1391 5.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -4.3296 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 2.0891 3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 4.0145 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 3.2388 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -3.2104 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 5.2144 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 4.4385 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -2.2586 -2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -3.1219 -2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 5.4263 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -1.1300 -3.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 -1.2184 -3.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -2.0818 -3.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -0.0515 -4.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -0.2116 -6.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 1.1483 -4.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 0.8280 -7.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 2.1880 -5.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 2.0279 -6.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 -3.4237 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 -3.2875 5.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -1.9867 4.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -2.6942 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 -4.2317 3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 1.3371 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 0.4751 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 0.9970 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -0.8122 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 -1.6775 4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.8967 6.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 0.3624 5.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 0.0931 5.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 2.8660 5.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 2.5357 5.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -3.5480 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 -5.1445 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -4.7493 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 3.8710 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 2.4754 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 5.9823 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 4.6026 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -2.3171 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -3.8553 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 6.3599 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -0.4846 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -2.0273 -4.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -1.1404 -6.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 1.2902 -3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 0.7034 -8.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 3.1225 -4.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 2.8375 -7.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 46 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 53 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 38 1 0 0 0 0 8 13 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 14 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 17 2 0 0 0 0 13 47 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 24 1 0 0 0 0 21 56 1 0 0 0 0 22 25 2 0 0 0 0 22 57 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 27 31 2 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 44480550 > 1.2 > 1 49 47 125 187 101 188 173 71 175 27 149 100 161 181 78 147 185 155 133 99 65 153 72 73 97 57 183 25 45 177 15 95 32 74 82 164 31 196 2 137 93 157 5 86 16 48 59 6 115 58 109 50 11 104 156 129 194 62 131 166 64 87 14 61 4 154 112 120 148 37 24 44 66 22 122 162 160 26 35 172 171 151 21 117 118 178 195 116 43 114 136 79 81 80 46 105 96 184 9 124 88 138 98 40 89 150 55 41 108 60 165 36 63 144 54 107 123 8 139 174 75 113 10 126 30 83 186 39 142 33 52 13 169 119 182 110 176 53 143 134 68 70 159 103 135 23 163 121 167 152 102 146 18 127 94 20 130 189 140 141 12 3 56 132 190 168 111 77 84 19 85 106 145 67 170 69 7 179 38 29 158 90 17 76 42 92 34 193 28 191 192 128 51 180 91 > 53 1 -0.43 10 0.57 11 0.42 12 0.3 13 -0.29 14 0.57 15 -0.14 16 0.14 17 -0.29 18 0.06 19 0.44 2 -0.57 20 0.66 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 46 0.37 47 0.15 5 -0.73 50 0.15 53 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.06 8 0.14 9 0.06 > 8.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 15 21 22 24 25 28 rings 6 23 26 27 29 30 31 rings 6 32 33 34 35 36 37 rings > 37 > 2 > 0 > 1 > 0 > 0 > 1 > 12 > 02A6B82600000001 > 86.3222 > 40.597 > 10006869 2 15313964365057726715 10439779 11 15308053480893550151 10675989 125 15532395484030050807 11828042 226 15027705336525695932 12788726 201 15892973699425147798 140371 6 16032862536703251765 14040222 75 16324474968172534410 14394314 77 15894096343762917109 144659 178 15884523003551958128 14681490 219 15605861565363918846 14725015 67 15389404022539318943 15320467 1 15673694895736296756 15351339 4 15170980471615167381 15444296 121 15015040242130499777 15781502 589 15176608935967640606 15815584 197 16249884167715455914 16112460 7 16111116948542357133 20764821 26 16247067154252664540 325973 47 15521700731942538069 437795 96 15599664825151116287 45266715 3 14519913577827388556 508706 21 15738719016986809103 550186 83 14510072854016512337 6004065 56 15454984501115731854 653340 110 15391378702430680162 > 728 13.48 8.01 1.51 11 3.9 0.03 2.35 -1.07 -1.26 0.46 -0.96 -0.45 2.58 > 1550.089 > 400.6 > 2 5 10 $$$$