6216247 -OEChem-05042407293D 59 62 0 0 0 0 0 0 0999 V2000 -6.0393 2.7050 1.6114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6400 -2.2650 0.0115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 1.2148 1.2121 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 -1.7757 -0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -1.6710 -2.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 4.0422 -2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 3.6881 -0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 -0.9990 -1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 -1.0512 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 -0.2255 0.9921 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.0408 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 1.2747 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -0.0873 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -1.1959 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 2.0462 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -1.3469 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.4470 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1444 -0.7591 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.4393 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -1.3981 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -1.5831 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -1.6342 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 -1.5416 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6093 0.8805 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 -1.5576 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 3.3253 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7079 0.0716 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5436 -1.1320 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 -1.1920 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -0.7972 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 0.2613 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -0.4491 -3.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2454 1.6005 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9534 -0.5982 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5406 2.0803 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2485 -0.1183 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5421 1.2209 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 1.8986 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 1.1328 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -2.1505 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 1.4328 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 2.3146 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.4001 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -1.3334 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -1.6056 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 1.8191 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1547 -2.4997 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7034 0.3887 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4098 -1.7481 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -1.9237 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -0.2753 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1572 0.2020 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -0.6846 -4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 0.2037 -3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 0.0618 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 4.8703 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7865 3.1211 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0407 -0.7746 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5504 1.5946 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 26 1 0 0 0 0 6 56 1 0 0 0 0 7 26 2 0 0 0 0 8 30 2 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 26 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > 6216247 > 1.2 > 4 20 27 23 13 32 10 29 30 19 33 11 16 31 7 35 28 21 2 9 22 24 18 6 26 8 14 34 3 1 15 5 17 25 12 > 50 1 -0.18 10 -0.55 11 -0.09 12 0.14 13 0.33 14 -0.18 15 0.06 16 0.03 17 0.04 18 0.23 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 0.34 3 -0.08 30 0.57 31 0.12 32 0.28 33 0.18 34 0.18 35 -0.15 36 -0.15 37 -0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 52 0.37 56 0.5 57 0.15 58 0.15 59 0.15 6 -0.65 7 -0.57 8 -0.57 9 -0.57 > 11 > 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 26 anion 5 3 9 13 17 18 rings 6 16 19 20 21 22 23 rings 6 17 18 24 25 27 28 rings 6 31 33 34 35 36 37 rings > 37 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005EDA3700000004 > 125.9685 > 61.045 > 10190108 129 18260544499199020488 11050421 43 17896313624362655325 11456790 92 18186525422807485145 12522641 33 12319740267203336548 12539747 363 17022623087332375244 13673619 4 16950557801144747756 13811026 1 17988927755778541073 15347591 1 18044664345153349675 15419008 145 18334574607980444137 15444296 7 18272369771592398525 15840311 113 18272932752470076472 15890870 6 17775564218075223851 19315958 150 17275106129094774190 20105231 36 15719389509014813154 21591340 7 18131627902670952559 21792961 116 17531792586330085298 22122407 14 18336841878656245961 23576562 1 16486112046441643065 3178227 256 17603303761120994938 335507 130 18201721799803223735 3552219 110 13767930104812323022 4366758 6 15410896266843400140 6057620 51 9511464437626014334 6201320 215 17774723056756144369 6691757 9 17240488022732593643 99344 41 18343584040533665995 > 729.72 34.03 3.16 1.8 8.63 3.22 1.58 4.89 -15.75 1.06 1.26 -0.17 0.54 -2.36 > 1547.579 > 409.2 > 2 5 10 $$$$