44539571 -OEChem-04232402143D 47 51 0 0 0 0 0 0 0999 V2000 -4.1589 -2.5810 0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 0.8868 -0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 -1.1095 -0.3609 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 3.4143 0.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 2.6660 0.6295 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 -0.7786 -0.9033 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 -1.1018 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -1.1879 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 -2.6445 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 -2.5853 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.4424 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 1.0769 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.1696 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 1.9560 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 2.4095 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -0.5053 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 3.1648 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -0.8730 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -0.4739 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -1.1937 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 -1.1316 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 -1.4556 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -0.4737 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 -0.8393 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 0.8088 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 0.0776 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5016 1.7258 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 1.3602 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 -0.6878 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 -1.2104 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8707 -0.4491 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0451 -3.1215 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 -3.1116 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 -2.5716 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 -3.3417 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 1.7876 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 4.0315 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -0.9138 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -0.1947 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 3.6085 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 1.9467 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 -1.4803 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4999 -1.8314 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 1.1488 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2410 -0.2066 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 2.7264 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6195 2.0747 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 3 13 1 0 0 0 0 4 15 2 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 19 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 44539571 > 0.8 > 1 11 12 6 9 8 13 14 7 2 10 4 5 3 > 37 1 -0.57 11 0.03 12 -0.24 13 0.17 14 -0.18 15 0.58 16 0.05 17 0.02 18 -0.15 19 0.16 2 0.33 20 -0.15 21 0.4 22 0.4 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.85 6 -0.62 7 0.16 > 4.8 > 10 1 1 acceptor 1 5 donor 1 6 acceptor 3 2 3 11 cation 3 4 5 15 cation 4 7 8 9 10 rings 5 2 3 11 12 13 rings 6 2 4 12 14 15 17 rings 6 23 24 25 26 27 28 rings 6 6 16 18 19 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A79EB300000001 > 91.1835 > 50.848 > 10411042 1 18268713819233318414 10670039 82 17313382275956066109 10864689 126 18042954377720139749 11135609 12 18409718561623042312 11545043 162 17967542306553888771 11796584 16 17603875511684439490 12645989 146 18341610439063568855 13402501 40 18408881876197740269 13782708 43 18187939429458693027 14117953 113 18131073684702679422 14341114 176 18335706074433369021 1454969 45 9871450024721212843 14856354 85 14851899041045415035 15183329 4 18341620286732286571 15849732 13 17846493708434626814 17349148 13 16128388094165154459 17844677 252 18410864290976762659 18222031 100 18059869337795091534 18335252 114 18340759374071786029 19301679 30 18051406272385232658 20511986 3 17489015089448880412 20832881 197 18334577915173424834 21033648 29 17895197765703279881 21279426 13 18335136475511961957 2132832 1 17846508006375428952 21521721 280 10809641302259632838 21792934 111 18341601587515409402 221357 26 18409446964400848613 22224240 67 8934704587872862566 22289505 5 18341617061544624420 23559900 14 18411696591034967795 23569914 2 17690226791228018605 249057 25 17846788403494559585 249057 3 18412825776702821343 2838139 119 18412259511614675485 3004659 81 18259985955497013698 3103668 31 17972316213906079060 335352 9 18410293592622836398 3411729 13 18190737725780711312 4073 2 17968944222381125378 4098825 35 18113338626597268996 4144715 1 18334866064534523379 437815 12 18339646642112549750 45377200 153 14996867471524109225 5104073 3 18335986466682585547 59755656 215 18188209793091043231 59755656 520 16805325487944330395 6371380 46 18260266334735376818 8988823 20 16773790399226826986 9658208 31 17530971327361590715 > 545.45 17.92 3.27 0.96 13.75 2.11 -0.11 -4.05 3.1 -4.42 -0.38 0.22 -0.21 1.69 > 1219.749 > 286.9 > 2 5 10 $$$$