46882969 -OEChem-03282422253D 55 57 0 1 0 0 0 0 0999 V2000 7.5403 -1.3750 -0.2861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -0.0406 1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 1.5672 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -2.9300 -0.7418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 1.4644 0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 0.6848 -0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1913 1.8759 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 1.0910 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -0.5764 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 2.3893 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 2.7101 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 0.3468 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 -1.7614 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 -0.0348 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 0.4235 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 0.9172 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 -0.3397 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 0.1187 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -2.8165 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -4.1555 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2605 -0.2629 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 0.7854 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 1.4867 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -0.5838 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 0.8186 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -1.2519 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0463 -0.5508 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 1.6025 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 2.7068 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.9515 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 0.3123 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -0.3612 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -0.8346 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 3.2883 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 1.6430 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 3.0110 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 3.5567 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 -2.0005 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -1.5694 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 -0.1008 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 0.7084 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5889 -0.6365 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6426 0.1769 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 2.4533 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -3.7084 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -1.9734 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -2.7178 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -5.0351 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -4.1597 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -4.2809 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2820 -0.5005 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 2.5539 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 -1.1870 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8295 1.3777 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -2.3202 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 M END > 46882969 > 1 > 7 103 48 6 96 86 30 99 70 54 57 81 88 45 102 34 73 64 25 33 77 82 56 93 98 18 75 40 62 27 29 68 42 92 100 78 63 44 19 11 94 49 91 24 43 31 85 50 39 84 38 21 89 51 83 97 80 67 66 15 87 76 37 10 13 52 71 74 32 8 28 53 14 5 79 46 35 61 47 26 9 60 104 36 95 55 17 65 22 72 16 23 101 90 1 2 20 69 58 41 12 4 3 59 > 34 1 -0.18 11 0.3 12 -0.14 13 0.27 14 -0.15 15 -0.15 16 0.69 17 -0.15 18 -0.15 19 0.27 2 -0.57 20 0.27 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.66 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 5 -0.55 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.14 8 0.3 > 8.2 > 6 1 2 acceptor 1 4 cation 1 5 donor 6 12 14 15 17 18 21 rings 6 22 23 24 25 26 27 rings 6 3 6 7 8 10 11 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CB609900000007 > 85.6879 > 30.447 > 10299344 5 18131918156840137744 11036077 3 18343587339263435859 11524674 6 17917992780213846735 11578080 2 18124317095872251565 12011746 2 18040427807351813513 12236239 1 18202286922245063017 12633257 1 18202565102876011460 12788726 201 17489319568049318512 13402501 40 18343302552808989494 14617045 38 18410858754990797438 14790565 3 18412266099387911441 14840074 17 18334016103000909685 14866123 147 18270118045294680519 14955137 171 18261401104197877049 15183329 4 18342455941729804658 15439362 3 17400917501362401524 15537594 2 18186796998243216202 15575132 122 18114175298520562101 15849732 13 18260548956910902069 16110190 28 18337956800331065980 19141452 34 18339923830448063664 19319366 153 17894905239955532610 20721686 56 18340212878001626786 20771845 38 18340485560684385187 21033648 29 18268973402277107145 21267235 1 18409735037006391008 21304304 249 18263932210557634075 21344244 246 10739013151037303211 21403212 168 17917153806388178993 21639891 77 11887087999751396277 221357 26 18186237312771173844 23402539 116 10881400941446874017 23522609 53 17986418721853298680 23559900 14 17987224715473477640 23569917 315 18270403905807722695 3004659 81 18409445878538721344 3383291 50 18343862221138864898 340366 18 18261958569155964076 3633792 109 18270945956486639541 404807 14 14471107227042701781 4073 2 18056191613033875128 46194498 28 18040437685956215844 465052 167 18041570234324317033 54039377 194 18337675201433709222 58260988 521 18261970599887290075 6138700 20 18342455919906854151 > 536.7 15.43 3.13 1.32 15.18 2.67 -0.07 2.62 -1.64 -0.09 1.09 -1.33 -0.37 0.16 > 1119.229 > 305.3 > 2 5 10 $$$$