71298175 -OEChem-04242415273D 72 74 0 1 0 0 0 0 0999 V2000 -2.1741 -0.4007 -0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.5871 -0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 -0.5007 -0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1954 -0.0181 0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 0.7604 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -1.8502 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 1.7307 -1.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3143 1.0240 -1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -2.8080 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -1.2583 2.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7434 -2.6771 0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 -0.2230 -0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 4.3969 0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1619 2.6291 1.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 3.2722 1.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -3.2172 -1.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -2.6755 0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 0.1560 -0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2075 -0.5532 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3312 -0.2442 0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0351 0.2311 -0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4680 1.6289 -0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2530 -1.4565 -0.0571 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1691 2.2887 -0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0648 1.0458 -0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7449 -0.4204 0.2213 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3905 1.1478 0.4994 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5943 -1.6741 0.0009 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5759 -1.2374 0.6906 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9044 -1.5844 0.7829 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6174 -0.2595 0.5100 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6543 0.9074 0.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0579 3.7410 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 2.3575 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 2.2562 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 -3.4514 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 -4.6509 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 0.0880 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -0.7086 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -0.1979 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 0.2090 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 2.1552 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4696 -1.5709 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 2.2454 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 1.9234 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -0.3963 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1856 1.2144 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -1.8347 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2632 -2.0573 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7002 -1.6837 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5120 -0.1752 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.9106 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 3.8198 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 4.2627 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -2.9350 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 2.1748 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5918 3.2449 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -1.7412 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 1.4173 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 2.4575 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3115 2.3108 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0568 0.4203 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 -2.6890 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 -1.5431 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5712 -2.5901 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 -0.1409 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 5.3199 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6765 3.4049 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 4.1209 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -4.3238 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 -5.3136 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -5.2031 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 26 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 58 1 0 0 0 0 7 22 1 0 0 0 0 7 59 1 0 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 9 28 1 0 0 0 0 9 63 1 0 0 0 0 10 29 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 66 1 0 0 0 0 13 33 1 0 0 0 0 13 67 1 0 0 0 0 14 34 1 0 0 0 0 14 68 1 0 0 0 0 15 35 1 0 0 0 0 15 69 1 0 0 0 0 16 36 2 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 29 1 0 0 0 0 23 43 1 0 0 0 0 24 33 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 34 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 35 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 71298175 > 1.2 > 2 22 26 16 15 6 23 14 17 12 25 28 3 24 21 10 18 4 9 27 19 20 13 8 5 7 1 11 > 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.3 24 0.28 25 0.28 26 0.56 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.56 55 0.37 58 0.4 59 0.4 6 -0.68 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 8 -0.68 9 -0.68 > 12.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 18 19 21 22 24 rings 6 4 20 23 25 27 29 rings 6 5 26 28 30 31 32 rings > 37 > 14 > 1 > 0 > 0 > 0 > 1 > 2 > 043FEC7F00000002 > 104.3719 > 152.475 > 10290309 65 18189890916347268503 11524674 6 17632292367622857887 12107183 9 18409736140802586129 12422481 6 18341893008892981870 13782708 43 12396297062563790720 14394314 77 18410013200357750753 14790565 3 18195808466558376889 15021287 119 17312827086956067485 15131766 46 15767486648712932184 15183329 4 14779545699310781992 15400415 2 18410571790560904082 15461852 350 17418087729240770021 15911013 46 18046341113640446323 15927050 60 17691128554086797972 16110190 28 18411136952427322503 17492 89 17976822317947508955 18608769 82 18410288139074556336 21033648 29 17989192747245815537 21130935 74 18409168817923793210 21792934 111 18338504249674189440 23559900 14 18195798798802992217 24771293 8 18195519527625338152 335352 9 18409166602453475765 3383291 50 18114186384575679571 350125 39 18411415078221189588 4073 2 18261956375008190858 4144715 1 18265057001433791658 463206 1 18261675990531439850 5104073 3 18334855026077948850 6009941 240 17676206845182818043 6086070 43 16343413033157418512 7226269 152 17917714582876931387 > 662.55 18.81 4.85 1.09 10.66 0.76 0.08 -1.14 -5.6 -2.15 -0.18 -0.65 -0.02 -0.22 > 1365.818 > 369.8 > 2 5 10 $$$$