60188710 -OEChem-05052421183D 66 70 0 1 0 0 0 0 0999 V2000 -2.9840 3.5197 1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 3.0484 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -0.7134 2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -0.4926 0.6566 N 0 0 1 0 0 0 0 0 0 0 0 0 0.8192 -0.2507 0.8816 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 3.3386 -1.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 0.0575 1.9043 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2863 0.2532 -0.3721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6098 1.5786 1.6434 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6273 1.6804 0.1025 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0090 -0.3342 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -1.9386 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 -0.0263 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 -2.4189 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 2.1575 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 2.7468 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4570 -2.1096 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -3.9362 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 -3.0363 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -4.2181 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -0.0604 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -0.4958 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -0.4966 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -0.2948 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 -0.7196 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 4.3872 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 2.9504 -2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 -1.9666 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 0.1199 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 -1.8983 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7220 -0.4313 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -0.2447 2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 0.0679 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 2.1218 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 1.9013 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 0.2826 2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -1.3730 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -2.3249 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -2.3894 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -1.9757 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 1.6327 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 2.0906 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 -2.3483 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 -1.0593 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 -4.3082 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -4.4313 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 -2.5196 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 -3.3589 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 -5.1692 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 -4.2835 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 0.1099 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -0.2935 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 3.8704 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 4.0320 -3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 4.6442 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 5.2755 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 3.3866 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 1.8661 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 3.3290 -3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 -1.9598 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -2.8743 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 1.0933 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 -2.5092 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 -2.2881 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 -0.3373 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2086 0.0850 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 16 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 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 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 52 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 60188710 > 1 > 1 2 6 11 10 8 4 9 5 7 3 > 28 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.01 24 -0.15 25 -0.14 26 0.3 27 0.3 28 0.14 29 -0.29 3 -0.57 31 0.14 4 -0.81 5 -0.47 51 0.15 52 0.15 53 0.4 6 -0.66 62 0.15 7 0.27 8 0.41 > 8.4 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 5 14 17 18 19 20 rings 5 25 28 29 30 31 rings 6 5 13 21 22 23 24 rings 8 4 5 7 8 9 10 11 13 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0396682600000001 > 85.6787 > 45.677 > 10483366 6 18262502716496736551 10721379 63 17903082475445063509 11045515 52 18261389000642004893 11115154 58 18041267868679822839 11445158 3 15360272547934690214 11552529 35 18343303630903601602 11720765 8 18123744525054560605 12166972 35 18194117649767174287 12633046 712 17987790788527427754 12788726 201 18041266695378387907 13004483 165 18271802488127751391 13009979 54 18198915893025295331 133893 2 17758139346265380105 13583140 156 18129363935831972890 13631057 29 18343863342605220930 14068700 675 18271245044396146175 14347332 77 18335129870132296818 14508225 48 18262514904817402077 14556957 393 17894926147760864838 15198563 99 18261103067658176805 15361156 5 18043554741333941150 15439362 3 17685773919315826421 17686467 74 18338517577642809672 1813 80 18193824058434071883 18365409 1 18130795500319840993 20587220 17 12761048874886966815 21033648 144 18341886343689553908 21120745 212 18270974542902426441 21304303 172 18202007651013427083 23419403 2 17915153901705495361 23559900 14 17909537704160206271 255183 313 18195544609806585657 255183 451 18048872194108723487 3380486 145 18263943071616977697 376196 1 16306251412750391828 4280585 95 18264761237154030574 46194498 28 17538826380829176159 497634 4 18273222988910863440 5080951 261 18268410378960458038 5081480 168 17827051182076219919 531348 171 18117275844724541722 5924683 9 18413112740774278154 59755656 520 17984984791228255265 70251023 43 18335136552947830850 7471813 234 18265058105235007972 9981440 41 17541650621909705128 > 605.41 11.11 5.2 2.14 16.98 2.25 0.37 -12.78 -2.1 -8.16 -2.82 -1.41 1.86 -2.14 > 1304.802 > 334 > 2 5 10 $$$$