60192405 -OEChem-05032418453D 76 81 0 1 0 0 0 0 0999 V2000 -5.6544 1.0718 -1.1583 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 7.9385 -2.2546 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.8203 -0.8977 -0.0868 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 2.4247 2.8521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 2.5760 1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 -3.2521 0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 -5.1807 -1.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 1.1580 1.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -1.9612 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -0.9580 0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 3.4478 0.8219 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -1.1583 -0.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -1.1718 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 -1.4291 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 0.0044 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.7640 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -2.3982 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 -0.4705 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 0.8979 1.2343 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5207 -0.7347 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -2.9887 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -2.5422 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -2.2183 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 1.0466 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 2.4206 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -3.7936 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -0.2405 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 -2.2037 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 -3.0807 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -4.6668 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -4.3142 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4762 4.5954 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 -1.0895 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 4.7900 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 5.5303 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 -4.7608 -1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3525 0.0410 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4333 -2.1554 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 5.9195 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 6.6599 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7456 0.1055 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 -2.0910 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 6.8544 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4824 -0.9606 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -0.3328 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 0.3181 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -1.4765 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 0.2116 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -2.1013 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -3.1883 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 1.6183 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 0.1091 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -0.5987 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -3.4262 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -3.7983 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 0.6219 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 0.5720 2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -4.0962 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.4261 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 0.8346 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1782 -0.6061 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2222 -2.7577 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 -5.6291 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 3.3688 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 2.5014 3.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -0.3321 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 4.0876 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 5.3904 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 -5.5700 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 -4.6191 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1934 -3.8756 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0076 -3.0652 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 6.0693 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 7.3879 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2565 0.9855 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4019 -2.9198 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 4 24 1 0 0 0 0 4 65 1 0 0 0 0 5 25 2 0 0 0 0 6 28 2 0 0 0 0 7 31 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 27 1 0 0 0 0 11 25 1 0 0 0 0 11 32 1 0 0 0 0 11 64 1 0 0 0 0 12 28 1 0 0 0 0 12 33 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 34 67 1 0 0 0 0 35 40 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 41 1 0 0 0 0 38 42 2 0 0 0 0 38 72 1 0 0 0 0 39 43 2 0 0 0 0 39 73 1 0 0 0 0 40 43 1 0 0 0 0 40 74 1 0 0 0 0 41 44 2 0 0 0 0 41 75 1 0 0 0 0 42 44 1 0 0 0 0 42 76 1 0 0 0 0 M END > 60192405 > 1.2 > 1 25 10 62 3 33 18 40 52 47 45 35 32 51 2 49 12 74 67 65 69 19 27 63 26 30 6 9 41 64 59 77 75 8 56 17 28 15 16 11 14 29 37 66 5 73 22 42 68 34 76 7 70 55 57 53 72 21 20 61 58 31 44 54 38 46 4 24 36 23 39 60 13 48 43 50 71 > 54 1 -0.19 10 0.05 11 -0.55 12 -0.55 13 0.18 14 -0.18 15 0.3 18 -0.33 19 0.48 2 -0.19 20 0.3 21 0.3 23 -0.15 24 0.28 25 0.69 26 -0.15 27 0.26 28 0.69 29 -0.15 3 -0.19 30 -0.15 31 0.08 32 0.12 33 0.12 34 -0.15 35 -0.15 36 0.28 37 0.19 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 0.19 44 0.19 5 -0.57 58 0.15 6 -0.57 62 0.15 63 0.15 64 0.37 65 0.4 66 0.37 67 0.15 68 0.15 7 -0.36 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.66 9 -0.66 > 9.6 > 14 1 10 cation 1 11 donor 1 12 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 10 14 18 22 23 rings 6 22 23 26 29 30 31 rings 6 32 34 35 39 40 43 rings 6 33 37 38 41 42 44 rings 6 8 13 14 15 18 19 rings 6 9 13 16 17 20 21 rings > 44 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0396769500000001 > 134.5104 > 71.226 > 10010297 198 18125438872468000839 10462674 296 18339082567374218601 10985338 8 17832412473165259536 11297750 10 18128528272550781098 11386260 185 18411127040370830031 11828422 8 18048893071242233182 12741549 16 18187358814778926014 13944108 23 18192148411578115145 14400156 413 18410568474856246956 14918310 93 17846222142311309478 15082195 135 18338524148035625617 15198563 99 18122914131038637046 15320295 198 18187912943339260485 15439362 3 17906173211200310936 16988056 13 18409445907775603333 18365409 1 17614857205682977932 19302320 297 18189887807028355897 19309040 13 17980764067311778525 21133410 127 17825377747086320165 21365058 113 18410579457435756223 21987440 362 17684932792567708740 23576562 1 18412821422165620607 24180151 214 11195657909375158552 24771750 20 17975985576159429725 3103668 31 18049443634621079765 3388396 114 17977144320772981604 4066623 53 18341338782244914150 4144715 1 18410295852672907251 53794403 172 18190737738385765265 > 835.3 18.15 11.3 1.73 48.56 26.37 -0.51 -24.82 4.44 -16.31 8.55 -2.43 1.09 4.59 > 1831.775 > 453.2 > 2 5 10 $$$$