54741723 -OEChem-04192405053D 55 58 0 1 0 0 0 0 0999 V2000 -4.4305 -2.3829 -2.0779 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -0.0746 2.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -2.9012 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 2.4372 1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 0.5102 3.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -0.0811 -2.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 1.9928 1.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 2.8793 -1.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 2.8642 0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -1.4132 0.0744 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2417 3.1754 -1.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -1.3228 0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6542 -0.0201 1.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7567 -1.3132 -0.5877 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2489 -1.5897 -0.2374 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9091 -1.5292 0.7792 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8873 -0.1760 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 0.1272 2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 1.2330 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -0.0596 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 -1.8772 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 1.2248 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8284 0.7689 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 -2.7973 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 -0.9268 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 -0.7546 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 0.5346 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 2.4987 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -3.1569 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -0.9411 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 1.5853 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 0.1122 -1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8406 1.3736 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.1681 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 -2.1727 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 -0.8816 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -2.2659 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0931 -0.7874 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 0.7807 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -3.0467 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 -2.7943 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 -3.5044 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 -1.1366 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 0.1560 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -1.4676 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -3.5365 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 2.2661 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 -3.9439 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 -3.4971 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 1.9971 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8258 -0.0229 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 2.1878 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 2.8204 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 4.0689 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 3.4355 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 15 1 0 0 0 0 3 46 1 0 0 0 0 4 19 1 0 0 0 0 4 47 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 28 2 0 0 0 0 9 31 1 0 0 0 0 9 55 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 38 1 0 0 0 0 11 28 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 21 29 2 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M CHG 1 10 1 M END > 54741723 > 0.8 > 1 4 3 2 > 44 1 -0.18 10 -0.96 11 -0.8 13 0.48 14 0.56 15 0.28 16 0.28 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 0.49 21 -0.17 22 0.03 23 0.05 24 0.5 25 0.5 26 0.03 27 0.03 28 0.62 29 -0.3 3 -0.68 30 0.18 31 0.08 32 -0.15 33 -0.15 38 0.45 39 0.4 4 -0.53 46 0.4 47 0.45 48 0.15 49 0.15 5 -0.57 50 0.45 51 0.15 52 0.15 53 0.37 54 0.37 55 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.53 > 2.4 > 17 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 12 13 14 19 20 22 rings 6 12 13 15 16 17 18 rings 6 16 17 21 23 26 27 rings 6 26 27 30 31 32 33 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 03434ADB00000001 > 118.4155 > 86.433 > 10930396 42 18046031949805664506 11578080 2 18201997776530589120 11640471 11 17313931052380240587 12156800 1 15042706402748455309 12160290 23 16340647602462745456 12166972 35 18411413990581587950 12363563 72 16558753403475249843 13004483 165 17825943724875146082 13134695 92 17968104062685418174 13224815 77 18131349752215037911 17349148 13 18343017748778995595 18981168 100 16009040547808115392 20775438 99 16909426334002694391 21781051 124 18408038529668318683 21864079 5 18260265274437045781 22393880 68 18060127705162038295 22907989 373 18198359518460698701 23559900 14 18342726430022079107 238 59 18265064702310477964 3388396 114 18265053724675348285 340366 18 18334858298832705719 495365 180 14996821270312913675 57527295 17 17458638843159583210 5895379 119 18409724058395087012 6086070 43 16153699955379720750 7399639 24 17175777536519522000 9709674 26 18200578320040967371 9981440 41 17610913670054710328 > 624.08 9.43 3.45 2.3 3.08 0.45 -0.52 -1.36 5.01 -0.19 1 -0.77 0.77 -1.74 > 1372.232 > 334.3 > 2 5 10 $$$$