75578 -OEChem-04192406343D 61 64 0 0 0 0 0 0 0999 V2000 -1.6779 2.3426 -0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 -2.1583 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -1.5023 -0.9653 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7369 -2.3288 -1.9821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.1021 0.6978 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 -3.6294 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -0.2830 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 0.6279 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 1.6414 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 -2.3501 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 -1.1918 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 0.4538 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 1.2923 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 2.3066 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 2.4810 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -0.0026 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 -0.0455 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 -1.1791 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 1.8471 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -2.3986 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 1.2907 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 1.3217 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 0.1453 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 -1.1481 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -1.2630 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 3.2201 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -2.4369 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 2.5411 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 0.1882 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 2.5794 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4436 1.4055 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 -4.8694 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.6180 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.2092 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 -3.3056 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 -1.8341 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 -2.5232 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 -0.6149 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -0.6794 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7288 -2.1420 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -0.3166 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 -2.5731 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4552 -1.8107 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 3.2691 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.9508 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 1.5207 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2841 2.9243 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 1.4044 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -1.3298 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 3.8797 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 3.8561 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 2.6467 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -3.3512 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 3.4716 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4548 -0.7115 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -3.6314 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 3.5258 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 1.4382 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 -4.8723 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -5.1201 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -5.6761 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 32 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 M CHG 1 3 1 M END > 75578 > 0.8 > 4 40 26 27 41 16 15 12 34 38 10 24 17 33 28 7 23 30 13 25 5 14 35 36 22 18 3 29 8 20 2 32 11 6 1 31 9 21 19 39 37 > 44 1 -0.57 10 0.5 11 0.5 12 -0.15 13 0.1 14 -0.14 15 -0.15 16 0.09 17 0.1 18 0.09 19 0.14 2 -0.57 20 0.1 21 0.4 22 0.09 23 0.09 24 0.4 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.75 30 -0.15 31 -0.15 32 0.37 4 -0.48 41 0.15 42 0.36 43 0.36 44 0.15 45 0.4 49 0.15 5 -0.6 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 6 -0.87 7 0.65 8 -0.14 9 -0.14 > 5 > 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 16 17 18 20 25 27 rings 6 16 18 21 22 23 24 rings 6 22 23 28 29 30 31 rings 6 8 9 12 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0001273A00000004 > 143.03 > 55.863 > 10254770 206 17975121060254366234 10670039 82 17895191043932249493 10835480 77 18341328985493576984 11796584 16 18335137609963375642 12202916 173 18129942257458127022 13402501 40 18412545418296041508 13544592 145 18411699897990980265 13583140 156 18057891440365972814 13944108 23 17615117794603018813 14068700 686 17835517502734230192 14790565 3 18263923238022162921 14840074 17 16515691026579220557 14910302 57 18334851719238344148 14931854 50 18265912284911926518 15183329 4 18410294666443696908 15351339 4 18194678159877685776 15392192 29 17770813163986339182 15721738 15 18269284452272030718 15927050 60 18408597064137195603 16067689 134 17693950591522401312 17349148 13 15482680095249574284 18608769 82 18261960764490978723 19301676 85 18124607375158178510 19958102 18 18261384538329298567 21033648 29 18337380630553438161 21279426 13 18411420587640564869 21781051 124 18040444299957737035 21859007 373 18042105584454677044 221357 26 18343580711712472076 22393880 68 18408880728797296275 22440779 20 16738095969264187234 23559900 14 18339921623157075256 23572383 38 18272938207020747350 244849 19 17702088364947167889 27425 322 17023191578120635580 3004659 81 18335422331914191268 3298306 158 18412825750616610439 350125 39 18189326871361464993 3729539 64 18267586814607257635 4015057 19 17989487437335969545 4058900 60 17824261497906680337 4073 2 18337672031146315256 4403749 210 17627494271621985784 508706 21 18336541736960070263 513532 50 18129926937124347320 5283173 99 18409448124078961120 59755656 215 18335980861486428653 6695519 79 17196578127701309744 7399639 24 17478605072002115808 9709674 26 18268711778184687074 > 626.88 15.42 4.52 1.32 3.39 3.65 0.01 -3.82 7.4 -1.44 -1.46 1.08 -0.18 3.54 > 1377.696 > 339.4 > 2 5 10 $$$$