53299592 -OEChem-04162404353D 42 44 0 0 0 0 0 0 0999 V2000 6.6628 2.8474 0.2764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -2.7046 -1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -1.8569 0.7832 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 -1.3523 -0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -3.3821 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -1.6423 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 -0.2904 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 -2.4978 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 0.5270 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 -1.3130 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -2.0044 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 0.7485 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 0.0685 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -0.0115 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -1.9704 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 1.4213 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7541 0.3887 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 2.1468 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 0.6646 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 2.1775 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 1.1447 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 2.7969 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 2.0546 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5461 2.0392 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -1.4690 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -2.2154 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 0.3006 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 -0.4544 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -3.4586 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 -2.6998 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 -1.2768 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 0.6277 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 1.5362 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9621 -0.3062 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 2.7374 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 0.0919 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 2.8736 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8035 1.0367 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 3.8788 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3578 2.6277 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -3.8363 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -3.9022 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 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 29 1 0 0 0 0 8 30 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 53299592 > 0.8 > 1 62 33 35 2 61 11 46 55 54 23 14 41 26 65 6 20 13 8 30 50 22 59 19 10 4 32 42 21 56 39 63 18 51 60 34 7 38 15 37 49 3 17 43 28 64 31 27 16 45 57 9 48 58 53 36 5 40 47 25 29 52 44 12 24 > 34 1 -0.18 10 0.09 11 0.54 13 -0.15 14 0.31 15 0.41 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 3 -0.73 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.4 42 0.4 5 -0.9 7 0.14 8 0.3 9 -0.14 > 6 > 8 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 12 14 18 19 22 23 rings 6 4 10 12 13 14 15 rings 6 9 16 17 20 21 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 032D498800000001 > 69.4231 > 40.627 > 10 15 18113902684377913401 10319688 77 15833993615305032967 10411042 1 17763748689830024134 10816530 90 18409738344632336854 10835480 77 18335977572328418461 12107183 9 18189041041457033882 12403259 415 18261965055105226323 12769317 202 18342734113549409585 13103583 49 14201122301814488977 13402501 40 18334294249848048885 13540713 4 18338537307705495058 13878862 14 18263908982466402399 14251764 38 18268150855809673137 14739800 52 17677323889157117145 14790565 3 17975138961593003476 15238133 3 17895483626142201924 15519825 34 16226904396750108457 17980427 26 18188755189418608938 18608769 82 18337956813775267523 20157964 124 18341334414036287931 20715895 44 18411418405992474488 21033648 144 18411704292238194983 21033648 29 17894919507846782721 21279426 13 18342469157760568286 21315764 268 18187923916099330333 21388113 180 18263076639881128181 21421861 104 17749935705891076090 21475661 188 18333732429027524978 23227448 37 18410575094144836623 23559900 14 18341618053540008938 2748736 6 18412537713219891937 2838139 119 18409441467159084439 2916195 48 18333453132184776539 335352 9 18413111646084878878 5104073 3 18113898294710678626 59682541 35 18187097161534943345 5969126 39 18124031493543115787 60123966 16 18200880560952653958 6327066 14 18411134758063083165 636775 72 17549540056786057872 > 474.97 17.35 3.87 0.92 12.2 1.05 -0.06 -17.67 0.54 -2.66 -0.47 0.91 0.05 1.93 > 1018.311 > 263.2 > 2 5 10 $$$$