24747801 -OEChem-04242411163D 56 60 0 0 0 0 0 0 0999 V2000 -7.3647 1.0020 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -2.8924 0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 -3.0278 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 -0.4477 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 6.9911 -0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 0.8893 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8860 -0.7303 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 -1.1045 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 1.1798 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 -0.3539 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -1.0261 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 -0.3502 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 -2.4165 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 -2.5005 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -0.6457 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -3.1932 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -1.8126 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -2.1245 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 0.6714 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.6518 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -2.9005 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -1.9551 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -3.2039 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 -2.7310 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 1.7827 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 3.1058 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 3.7031 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 3.7988 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 4.9936 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 5.0894 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 5.6868 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 -3.8256 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 1.6355 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 0.9710 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 -0.1356 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -1.7852 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9499 0.5320 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 2.2167 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9735 -0.4518 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6949 -1.0111 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 0.7338 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -3.0780 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 -4.2754 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -1.0490 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -3.2751 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -1.5850 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 -3.8108 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 3.1754 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 3.3466 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 5.4481 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 5.6192 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 -4.8227 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 -3.3163 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7968 -3.9631 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 7.4950 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 7.4255 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 31 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 25 3 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 24747801 > 0.8 > 1 5 4 3 2 > 44 1 -0.56 10 0.28 12 -0.15 13 0.14 14 -0.15 15 0.02 16 -0.15 17 0.09 18 0.05 19 -0.02 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.07 26 0.07 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.1 32 0.28 4 -0.84 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 55 0.4 56 0.4 6 0.37 7 0.37 8 0.1 9 0.28 > 4.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 2 11 13 15 17 rings 6 1 4 6 7 9 10 rings 6 18 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings 6 8 11 12 13 14 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01799F1900000001 > 106.5063 > 55.925 > 10050765 1 18265895938171906483 102385 1 18121502615860279747 11062273 19 18341614875026060199 11297010 23 18268420403234922821 11331351 85 17916585319425152501 12107183 9 18046890839463442952 12166972 35 18272647918628487027 12549972 3 17749686193581200835 12788726 201 17972036934147831698 13540713 4 18042971059499632963 13590594 115 18265057933848221009 13835254 42 18050286964688076414 14068700 675 18129942269793700977 14068700 686 16391569035594696000 14394314 77 18122911923873800473 14849402 71 18410579487516565697 14937079 2 18411135827161767211 15082195 135 18196073659372311959 15131766 46 16054307425330878370 15198563 99 18051416171682671508 15230672 131 17615972545310250692 15400415 2 17690563408894002120 15439362 3 18265330788398319788 15980000 95 18339083671032951596 16087824 20 18050008792678444313 16990350 14 18122347040827159624 17627616 140 18339932635775261689 17980427 26 18125433357307726996 18681886 176 18270672083433387139 19309040 13 18198904910967941181 20238998 120 18339360739087970676 21033648 29 17702926081213003003 21133410 127 17969774362609708629 21133665 82 17833275599507221388 21304253 13 18339642239517863523 21304303 172 18056765333942133912 21796203 349 17832468299165964681 23559900 14 18340762728061702259 23576562 1 18341332283680314535 24771293 8 18272076185166368842 24771750 20 18192726741386625455 283562 15 17902516991361255978 3103668 31 17975977557524423708 3178227 256 18264223435099291275 335352 9 18410573942798708967 5171179 24 18262786403128968533 5219985 13 17762058048487895237 53794403 172 18337952393784135235 563151 97 17763456614614427663 9896288 288 17253993564067838312 9961470 85 18336822087605395861 9981440 41 17687183501400937883 > 630.97 15.26 9.02 1.06 22.19 18.59 0.03 -8.97 1.33 -19.18 1.13 -0.47 0.41 0.07 > 1395.361 > 340.3 > 2 5 10 $$$$