46507578 -OEChem-03302404473D 35 37 0 1 0 0 0 0 0999 V2000 -3.6537 -1.4501 2.5278 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 2.0498 -2.6096 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -0.9553 -0.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 0.0961 -1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 -3.1862 -1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -0.7290 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -2.9988 -0.8126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 -1.2515 0.6410 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6156 -0.3372 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 0.6559 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.7993 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 0.3118 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 -0.5446 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 1.9089 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 1.1915 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 2.8014 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 2.4437 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 -0.2186 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -0.4847 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 0.5649 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 1.0825 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0083 0.0327 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 0.8162 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 -2.1202 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.9326 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 0.1812 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 2.1993 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 0.9096 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 -1.2858 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 3.7760 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 3.1403 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 0.8111 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8907 -0.1653 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 1.2130 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -4.1020 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 29 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 M END > 46507578 > 0.6 > 1 13 57 34 45 41 4 54 28 10 25 62 51 40 49 63 8 6 14 44 9 53 36 26 24 48 15 46 20 16 50 64 12 30 52 7 58 17 47 27 56 3 18 11 29 61 42 35 19 55 39 37 23 31 5 22 32 33 2 60 21 59 38 43 > 32 1 -0.18 10 -0.14 11 0.54 12 0.08 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.18 2 -0.18 20 -0.15 21 0.18 22 -0.15 23 -0.15 27 0.15 28 0.15 29 0.37 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 4 -0.57 5 -0.34 6 -0.55 7 -0.51 8 0.12 9 0.14 > 3.6 > 6 1 4 acceptor 1 5 anion 1 6 donor 6 10 12 14 15 16 17 rings 6 18 19 20 21 22 23 rings 6 3 8 9 10 11 12 rings > 23 > 0 > 1 > 1 > 0 > 0 > 1 > 4 > 02C5A63A00000001 > 70.2518 > 30.474 > 10319926 262 17531514439077187088 10369192 42 18193852658732248036 10498660 4 18271517714600216321 10646746 165 17821725014032012981 11595378 159 16081080468309055349 12730499 353 18270410489147756322 12769317 202 18342452664564334328 12895836 83 17975711794313704412 12895837 130 17177734715116894732 13034934 17 18263367052262275449 13134695 92 18057321691469084294 13224815 77 17748826319611148833 13955234 65 18342461413328515298 14081887 123 17530962514552623577 14178342 30 16877659072021546019 14341114 328 16081362007605000992 15961568 22 17676774278671199069 16752209 62 14333130754419370855 17349148 13 13623526887512321345 17539 30 16975907849319997214 1813 80 17129036970895563942 18186145 218 18059580264530461416 19784866 34 17916585478692552728 20645477 70 18271807869795567919 21033648 29 18335133215589839649 21065201 7 17385732361424934723 21304303 282 16909419702693786750 21756936 100 17606676101018106784 23557571 272 17894919520552395101 23559900 14 17749673978351383631 25 1 18059303183542496008 2838139 119 18117272778202509796 3060560 45 18130790083822099340 312423 11 17560529391387840995 341906 21 17023179405850840741 474 4 18130505344058574080 495365 180 18340753875811851362 5104073 3 17458622264606946137 5281201 14 18269274569308708173 57724786 102 18271252612539952481 633830 44 17417544625582072104 6442390 28 18197503046010690610 6823239 73 17822021869307554254 7471813 234 17559672837528048202 7808743 9 17825392044615254868 > 449.5 10.91 2.86 1.99 7.17 0.24 0 -5.66 0.01 -2.1 -1.06 0.55 0.28 4.14 > 961.579 > 248.8 > 2 5 10 $$$$