24855291 -OEChem-04192410593D 48 51 0 1 0 0 0 0 0999 V2000 6.9868 2.0246 1.7435 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 2.5295 -1.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 2.1888 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -1.6148 -0.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -1.5097 -1.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -2.8414 0.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -1.9977 1.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -0.4379 -0.8855 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1574 -0.9570 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -2.6260 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 -2.0606 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 0.1828 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -1.7298 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 -0.7147 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4813 -0.6069 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 1.5418 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -0.8995 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 0.4376 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 -0.0375 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 2.1112 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 0.0952 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 1.4155 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6066 1.3215 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -2.9090 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 1.2439 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 2.6250 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 3.2252 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 0.3467 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -0.1150 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -1.6700 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -2.9389 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 -3.5136 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -1.2823 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 -2.8525 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -2.2735 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -1.6723 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 2.1669 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 0.5288 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4571 -0.6656 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 3.1715 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -0.0225 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 -3.7912 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 2.6674 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 1.8300 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 3.5735 -2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 2.8063 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 3.7940 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 3.9021 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 6 13 2 0 0 0 0 6 24 1 0 0 0 0 7 17 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 24855291 > 0.8 > 1 14 7 5 8 17 15 12 23 6 20 10 19 4 3 18 2 22 9 24 13 11 16 21 > 34 1 -0.18 10 0.37 11 0.27 12 -0.14 13 0.41 15 -0.15 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.18 24 0.47 25 0.08 26 0.28 27 0.28 3 -0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.9 6 -0.62 7 -0.62 8 0.41 9 0.37 > 5.2 > 10 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 4 6 13 cation 3 6 7 24 cation 6 12 15 16 19 20 23 rings 6 14 17 18 21 22 25 rings 6 4 5 8 9 10 11 rings 6 6 7 13 14 17 24 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017B42FB00000001 > 112.1443 > 50.927 > 10074138 170 17894922853716302795 10319926 262 18260833704900949858 105312 117 17774718775089948406 10675989 125 17181628699211725124 10928967 22 13984931949110843600 11112241 14 18202002084604436233 11370993 144 18410291398300528230 11725454 13 18343012285802283918 12035758 1 18187663413943883073 12107183 9 18189043210626294090 12128747 34 18115303355250514818 12403259 118 18337389469558443020 12403259 415 18272945929139603118 12422481 6 18335145310286284316 12596602 18 16443622523456540616 12633257 1 17894636958522009300 12892183 10 18186797024303455794 13103583 49 13407078029227457525 13402501 40 18412261726952922473 13583140 156 18337101358994767546 13726171 33 17974605586468203036 13911987 19 17418095463949082866 13965767 371 17243298214958512901 14251764 30 11963390713626658792 14856354 85 17677614332189389922 14932701 244 15552170441353053750 14950920 106 17532921926078048824 14951699 99 18334859467929259332 15324884 4 18053699990499290335 15513586 35 17900537093132181028 15950262 2 17345197688610113673 16110190 28 18187927334994297748 17780758 139 17386555990281493362 1813 80 14996001021901949030 18393751 57 18268715089642064747 20642791 13 18410300229254650071 20715895 44 18271527481424386952 21033648 29 18343023311457443380 21302155 148 18266182914817003300 21401589 2 18410289186244892457 21591340 35 17110428698452182604 23557571 272 18263668245323429623 23559900 14 18118424876750351878 24771293 8 18409456882435370313 2838139 119 18201714024920095324 3187 122 18043252538237709759 5104073 3 18260542321360620578 6677587 24 17481391938926472757 7064713 232 18261966175691141061 7399639 24 18271541861291820631 7918774 8 13118275916035877504 9862522 239 18200306749216617398 9981440 41 18413671318150513571 > 525.85 13.26 3.74 1.87 15.36 0.4 -0.68 11.48 7.27 -3.21 -0.06 -0.11 -0.48 3.1 > 1135.673 > 289.8 > 2 5 10 $$$$