24822371 -OEChem-04242402203D 51 52 0 0 0 0 0 0 0999 V2000 11.0974 0.6716 -1.0523 F -1 0 0 0 0 0 0 0 0 0 0 0 5.0671 -0.6602 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -0.8286 0.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5121 0.4858 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4684 0.5414 -0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -1.1348 -0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 -1.9173 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 -0.7704 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -1.7363 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1051 0.5920 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 -0.2163 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 0.0273 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0827 0.2870 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -0.5345 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 -0.4789 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2281 -1.2529 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8258 1.0722 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 0.3040 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5986 -1.0014 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 1.3238 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 0.6254 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.3444 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1572 1.7373 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -0.8373 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6459 1.5520 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0079 1.8046 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -2.6335 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -2.2886 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -1.1374 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8841 -1.4877 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -2.7079 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 -1.3243 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8783 0.9522 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6868 1.3135 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -1.4009 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 -2.2640 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 1.9149 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 1.2007 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2787 -1.8180 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5426 2.3367 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 1.3111 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 0.8021 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9601 2.0924 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 2.4676 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -1.3330 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0684 -0.2725 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8731 1.1272 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1872 2.4931 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0904 1.7159 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8411 2.5712 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5808 2.1420 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 5 46 1 0 0 0 0 6 14 2 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 24 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M ISO 1 1 18 M END > 24822371 > 1 > 2 16 19 13 4 6 12 7 17 11 15 8 20 14 3 9 18 21 1 10 5 > 36 1 -0.34 10 0.28 11 0.03 12 0.03 13 0.1 14 0.39 15 -0.18 16 -0.15 17 -0.15 18 -0.18 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.16 25 0.34 26 0.37 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 45 0.15 46 0.4 5 -0.87 6 -0.62 7 0.28 8 0.28 9 0.28 > 12 > 6 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 11 13 16 17 19 20 rings 6 6 12 14 21 22 24 rings > 26 > 0 > 0 > 1 > 0 > 1 > 1 > 1 > 017AC26300000002 > 79.9291 > 30.446 > 10076449 9 15554450699857639946 10429389 143 18113900485855784904 10533779 47 13695862594095614120 10883706 142 16153709825551904587 11315181 36 18272090479735063811 11456790 92 14056722340037136078 11463208 3 11095876086688521381 11638347 137 10087634910268984373 12498461 61 8286195037825740441 12539745 222 10591773073168793587 12592606 108 10015864280297245276 14202775 3 10303807709679676205 14251764 46 18186801387340888306 14251920 17 18335138709301040309 14344974 52 18260267482097572051 150020 25 17917712439904710106 15247644 1 13110963132328997748 155225 1 18334013909227715260 1754911 235 18202282520151095084 20812841 46 17530678794141389250 21049683 271 18059855086418630560 21095086 128 12031788063166654094 21150785 3 18413670205610987179 21267235 1 17418371390492717899 21403212 168 12829483753840527160 232437 2 10087641503186344916 23559900 14 17988064679055650009 23569917 315 12175321649027864605 246663 6 13398634952974266594 335352 9 17704346668211471319 395649 100 18188208814086731659 4017518 198 14620794916363636933 4325135 7 18131070437675208598 636775 8 17060338565585356119 67123 10 18411699893933279438 > 500.22 39.45 1.67 0.97 49.34 0.01 0.3 22.16 -14.43 0.99 -0.25 0.07 0.14 -0.34 > 1027.227 > 287.7 > 2 5 10 $$$$