70335068 -OEChem-05082410513D 53 56 0 1 0 0 0 0 0999 V2000 4.3976 -2.5040 2.1679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 0.0385 -2.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 2.4606 -0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 0.7107 -3.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 -0.3308 2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 2.0462 -1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 3.0269 1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 2.6666 -0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -1.5149 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 2.5421 2.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -1.3307 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6493 0.0273 -1.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3151 -1.6106 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -1.4319 0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8917 -1.5147 -0.7417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9114 -0.1375 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 0.2333 -2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 1.2110 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -0.2288 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -1.9160 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 1.1023 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 0.7727 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -0.8485 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 0.4464 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1830 -1.6777 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -2.6206 -1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -3.2260 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 2.3169 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -1.1024 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 1.4039 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 -0.1293 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 1.1189 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -2.1326 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 -2.6168 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 -0.9164 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -2.3197 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -2.2110 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 0.9261 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 -2.5017 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 -0.7582 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1395 -1.8871 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -2.4099 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -3.5630 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 -2.7864 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -3.9531 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -3.6842 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 3.1609 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 2.1194 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 -0.3174 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 1.8675 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 1.9287 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 3.3479 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 3.1691 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 18 1 0 0 0 0 3 47 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 28 2 0 0 0 0 8 30 1 0 0 0 0 8 53 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 28 1 0 0 0 0 10 51 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 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 70335068 > 0.8 > 1 4 3 2 5 > 40 1 -0.18 10 -0.8 12 0.48 14 0.33 15 0.28 16 -0.12 17 0.49 18 -0.06 19 0.49 2 -0.68 20 -0.17 21 0.03 22 0.05 23 0.03 24 0.03 25 0.27 26 0.27 27 -0.3 28 0.62 29 0.18 3 -0.53 30 0.08 31 -0.15 32 -0.15 38 0.4 4 -0.57 45 0.15 46 0.15 47 0.45 48 0.45 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.37 53 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.81 > 2.4 > 14 1 10 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 15 16 17 rings 6 11 12 14 18 19 21 rings 6 15 16 20 22 23 24 rings 6 23 24 29 30 31 32 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 132 > 04313A5C00000001 > 115.0217 > 71.194 > 10369192 42 15266778957222322928 10498660 4 15123217793725265552 10928967 22 17604992499339185162 11578080 2 18260544507457100765 11595378 159 17775565359819210154 11640471 11 17345174628713461862 12363563 72 16153713136728992566 12422481 6 17749962059636421065 12553582 1 16588889879005618754 12633257 1 18263646152211781192 12788726 201 18128829709854916745 12892183 10 18272367547215712818 13140716 1 17682118021594374718 13224815 77 18261110768634783710 13544653 18 17894345613731375774 13583140 156 17345739798975681850 13726171 33 17560260118535350600 14223421 5 18336264544392847142 14341114 328 18130235963672683107 14747281 78 12892868353188809587 14787075 74 18053946431041755493 14950920 106 18410285883515295074 15840311 113 18265061233137218177 17349148 13 18261953050007281703 17809404 112 16081086017243135346 17974551 9 17832730983560093056 18981168 100 15841279133900595061 19315092 285 18189031222755769170 20511986 3 18410847781549881135 20739085 24 18187089438724880148 21756936 100 17989202681716283984 21864079 5 18201999919914136304 22907989 373 12893341241297312226 23559900 14 14056999472981401148 3380486 145 17895189948488553797 3459 110 18337671914886474656 392239 28 18199470041862499579 404807 14 17682659749829913843 460360 51 17968657108275716494 469060 322 18201444730491729393 5104073 3 18263065657601987594 57527585 21 15410057249435518641 6287921 2 18270412602551539694 7097593 13 18195254312576528530 > 609.37 10.07 3.26 2.32 4.3 0.27 -0.18 -1.87 5.2 -0.27 0.89 -1.22 0.8 -2.3 > 1343.073 > 325.5 > 2 5 10 $$$$