53316289 -OEChem-04172421043D 55 57 0 1 0 0 0 0 0999 V2000 -3.8921 5.1081 0.5337 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 1.6960 0.5663 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 -0.4633 0.5088 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 0.5735 -1.1964 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 -2.2532 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -1.4754 1.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 -1.7078 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -0.4738 -1.7398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -0.9998 -1.8952 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 -0.4974 -1.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1821 -2.0210 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -1.4537 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -2.1016 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -1.0363 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 0.9169 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -0.8875 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -3.0239 1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 -1.7182 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0249 1.3010 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 1.8293 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -0.3703 -3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -0.7413 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 0.0926 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 0.3851 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3977 2.5974 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 3.1257 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 1.2190 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 1.3652 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -0.4690 -3.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 3.5097 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 0.5421 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 -2.5682 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -0.8568 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -2.6515 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 -2.7994 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -2.5850 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -3.3739 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -3.9219 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -1.6055 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 0.6029 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 1.5548 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 0.6877 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -0.8483 -3.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -1.5048 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -0.0086 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 2.8827 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 3.8251 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 1.9817 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 2.2500 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 0.0173 -4.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -1.5141 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 0.0161 -2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 -3.3101 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 -1.6610 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2859 -2.9918 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 29 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 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 M END > 53316289 > 1 > 20 42 24 54 22 47 28 17 11 70 4 50 67 53 41 63 60 7 9 2 52 68 49 30 65 71 26 48 46 69 18 57 62 39 19 43 32 61 31 3 8 16 59 25 34 66 55 29 12 58 35 6 10 38 45 33 36 51 27 56 64 23 40 21 13 44 1 5 15 14 37 > 40 1 -0.18 10 0.53 11 -0.04 12 -0.12 13 0.51 14 0.55 15 -0.14 16 -0.14 17 0.14 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 0.37 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.34 30 0.18 31 1.16 32 0.28 39 0.4 4 -0.34 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 8.4 > 6 1 6 acceptor 1 9 donor 4 7 8 9 14 cation 6 15 19 20 25 26 30 rings 6 16 22 23 24 27 28 rings 6 7 8 10 11 12 14 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AC100000014 > 83.5477 > 30.447 > 10169797 241 16964376721277502451 10369192 42 17059781155696446256 10670039 82 18333726932002181464 11445158 3 16628556058020448683 11578080 2 17488762081510139471 11763715 3 18049716618463634670 12107698 1 18339917237974035704 12390115 104 18334298634502827210 12633257 1 17754151125232831330 12788726 201 18190200042676397525 133893 2 15768932338229378295 13965767 371 17388534900198884356 14068700 675 17823970337246298391 15163728 17 17916585323741271125 15684970 41 17833002915616363499 16090146 7 17240770604951023243 17980427 23 17676207978832826783 18608769 82 18412821413121063121 21033648 29 18129646604297668552 21756936 100 18339908386399639218 23557571 272 18409168839556832831 23559900 14 18124585384587460306 283562 15 18260822709848170763 2838139 119 17987499456162929252 392239 28 18335142007698579089 44802255 64 17560513023979606924 46194498 28 17845377807470053180 469060 322 18261406567596407089 5081480 168 16700923508432602668 5951187 136 17050204070301555445 7808743 9 18337105649097488105 9849439 229 17904486208265856565 > 611.91 11.83 4.27 2.39 9.89 3.94 -2.18 4.43 1.54 -8.46 1.59 2.48 -0.68 1.25 > 1299.412 > 343.5 > 2 5 10 $$$$