1153878 -OEChem-04262417133D 63 67 0 0 0 0 0 0 0999 V2000 7.1688 0.7636 0.9640 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 0.7030 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -1.0141 2.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -2.7210 -0.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -4.4844 -1.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 1.8080 0.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 0.0995 1.9943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 1.0851 1.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 0.6355 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 1.3788 2.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 1.1105 1.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1083 1.9424 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 3.2268 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 1.8844 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 4.4834 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1749 3.1431 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7584 4.4069 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 1.1953 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 1.2515 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -1.0776 2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -0.0032 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -2.0084 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 1.2463 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -1.8449 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -3.0373 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 -2.7246 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -3.7317 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -3.9146 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -3.8383 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 0.6689 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 0.2778 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 0.3384 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1954 -0.1660 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 -0.0450 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2103 -0.5493 -2.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 -0.4887 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 1.0892 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.2988 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 3.1885 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 1.0057 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 1.7659 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 4.6203 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 5.3631 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2689 3.0867 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8275 3.1984 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 5.2901 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2436 4.4251 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 2.2479 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 2.1745 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.3025 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -1.6136 3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 -0.7591 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.5142 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 2.0794 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.0639 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 -3.1731 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 -4.7108 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3988 -4.5744 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6949 -3.4815 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -0.2268 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8988 0.0023 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 -0.8950 -3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -0.7871 -3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 2 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 48 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 30 2 0 0 0 0 10 11 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > 1153878 > 1.6 > 1 63 65 43 12 61 42 72 67 29 76 71 60 68 17 64 32 39 25 74 54 57 50 22 3 52 16 58 26 41 75 46 28 73 18 48 59 38 40 51 2 15 10 33 6 77 27 31 49 66 36 35 30 47 55 44 56 69 5 37 11 62 20 9 4 70 21 13 34 7 45 14 24 19 8 53 23 > 39 1 -0.19 10 -0.42 11 -0.23 12 0.3 18 0.57 19 0.36 2 -0.57 20 0.44 21 0.57 22 -0.14 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.57 30 0.46 31 0.05 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.36 48 0.37 5 -0.36 55 0.15 56 0.15 57 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 0.58 9 -0.71 > 11.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 11 30 cation 5 4 5 26 27 29 rings 5 8 9 10 11 30 rings 6 12 13 14 15 16 17 rings 6 22 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00119B5600000001 > 69.6839 > 55.979 > 10369192 42 18187931613008493525 10952577 141 18041852700711512876 11200772 48 18410014308153266877 11211813 163 18336823096109995934 11410812 94 18408039633400638500 11991303 11 18408606933559604245 12717326 150 15840727187753678838 12788726 201 18117533306538867315 13540713 5 17896575350366815979 13690498 29 18337962297382672763 13757389 114 18335420132670156717 14294032 229 18261398819581244185 14930077 153 18042137603171780437 15198563 99 18336814408324697109 15444296 9 18130517426508804063 15664458 18 18334848447465203967 15803439 3 18269547244213999391 17627616 140 18339936926706592018 17980427 26 16734656473606542779 21033650 10 18261108607860078379 21223535 225 17531259387435776172 21307412 95 18130239159803656116 22393880 68 18342457067253888186 24771750 20 17978222756806435005 3610482 184 17821732719377389380 4015057 19 17203886375216908744 44880568 143 18410295848309393796 484985 159 17632311085206202363 508706 21 18338526347412860842 563151 40 18408602540119569707 6608658 132 17821720624655052157 > 680.23 19.17 5.71 2.49 37.19 2.44 -0.05 -10.7 12.89 -16.83 2.98 2.19 0.41 1.59 > 1472.331 > 371.2 > 2 5 10 $$$$