53245546 -OEChem-04252400403D 50 54 0 0 0 0 0 0 0999 V2000 -7.6513 0.9711 0.4040 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -0.8548 0.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -3.2131 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 0.6657 0.9094 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -2.7483 -0.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -2.4837 -0.8929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 4.5657 -1.4219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 -0.2921 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -1.5105 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 -0.7266 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -1.7326 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 0.3960 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 1.9168 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 -1.3277 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -0.1045 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 -2.4862 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 -1.0794 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -2.2647 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 2.8431 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 -0.7269 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 3.2470 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 3.2994 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -0.9983 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 0.1181 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2083 -0.4249 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4178 0.6916 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 4.1013 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 4.1514 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4426 0.4200 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -0.2057 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 -4.2069 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 1.2049 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 1.7348 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 2.4321 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 0.7691 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 -3.4120 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 2.9247 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 3.0264 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 -1.6501 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 0.3122 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0061 -0.6349 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 1.3404 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 4.4478 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 4.5394 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8451 -0.1041 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 0.7929 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -0.8007 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 -3.7462 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 -4.7856 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 -4.8839 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 7 27 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 22 28 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 29 2 0 0 0 0 25 41 1 0 0 0 0 26 29 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 53245546 > 0.8 > 1 13 11 8 5 10 15 9 3 6 7 12 14 4 2 > 42 1 -0.19 10 0.03 11 0.35 12 -0.05 13 0.51 14 0.35 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.14 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 0.19 3 -0.36 30 0.28 31 0.28 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.45 6 -0.45 7 -0.62 8 0.1 9 0.09 > 5 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 5 6 10 11 14 rings 6 20 23 24 25 26 29 rings 6 4 8 9 10 11 12 rings 6 7 19 21 22 27 28 rings 6 8 9 15 16 17 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032C766A00000001 > 138.7274 > 57.166 > 10074138 170 15810833382272040035 10411042 1 18195245512521355186 10483366 6 18263939877063636972 10675989 125 18338802350664812776 10688039 33 18264207998374626238 10721379 63 18340781424106998156 10763959 59 18335412436230758117 10937287 8 17761495089775714644 11578080 2 16444492254259997800 12166972 35 18342738482063912451 12422481 6 18048001286199157056 12788726 201 17827920629164389426 13004483 165 18267860584745325506 13590594 115 18264775363596840497 14020679 6 18113340842362862515 14117953 113 18341897385954922758 14790565 3 17834677475908982256 15064981 194 18201162148558258807 15081414 286 18411418375948977606 15163728 17 17828213421042100509 15439362 3 18337110188793660104 15475509 8 18201454531802374630 15664445 248 18341909497773370542 1601671 61 18342737403526214354 16628084 112 17978793406951572006 1813 80 18336541625602215786 18785283 64 18262802998243763417 20612939 158 18339640144038111713 20642791 178 18193835079794530464 20642791 239 18265075655036135038 20739085 24 18271530784111831994 21033648 29 17095507514688870613 21298829 104 18268428126161561760 21641784 216 18192450575659288766 23366157 5 18264199373864342914 23558518 356 17975685405222397107 23559900 14 18272642468346825099 24771293 8 18201141248645867176 24771750 20 17972613344296312388 249057 25 17917996071361113969 3103668 31 17831300501979951021 3178227 256 18339654365049726499 335352 9 18272649051898595942 350125 39 18413388718351073129 4409770 3 17543343861146774852 46194498 28 18261104201698528957 474 4 18190171485481109241 5081480 168 18408601465744854109 513532 50 17560526212985896132 57724786 102 18335420205863616913 70251023 43 18121501254962152946 9981440 41 17689710183284672248 > 599.03 13.41 5.5 1.15 21.09 4.32 0.03 -3.15 -0.29 -9.77 1.9 0.21 0.64 -1.41 > 1336.229 > 321.5 > 2 5 10 $$$$