60192396 -OEChem-04252412563D 64 68 0 1 0 0 0 0 0999 V2000 -2.1276 4.2818 0.1034 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -2.8142 -0.9005 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 2.2128 -1.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 4.6444 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 4.8606 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3309 -5.5455 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 2.5664 0.0458 N 0 0 1 0 0 0 0 0 0 0 0 0 2.5258 0.7435 -0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7763 -0.7039 0.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.6197 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 2.0399 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 0.0646 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 0.6991 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -0.2469 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 1.7662 0.3929 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8657 0.3108 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 0.7867 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 1.3804 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.6660 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -1.9171 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 2.0836 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 1.3756 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -2.7712 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 -3.2052 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 4.4951 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 0.4867 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 -4.0650 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 -4.2771 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 -0.7768 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8148 0.9264 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 -1.6006 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 0.1025 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -1.1609 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7356 -5.6966 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 2.7400 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 1.9810 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 -0.9974 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 0.1222 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 1.2213 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -0.3148 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 1.9915 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 1.8190 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 0.2775 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 1.2948 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 2.4522 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 -0.5846 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8933 2.9874 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 1.2900 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 2.3597 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 1.5641 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -2.6389 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 -3.3025 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 5.5607 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 3.9398 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 4.2029 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -4.9074 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 2.4132 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 -1.1316 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 1.9076 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 0.4444 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8317 -1.8025 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9558 -6.7678 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3075 -5.2114 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0438 -5.3609 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 31 1 0 0 0 0 3 21 1 0 0 0 0 3 57 1 0 0 0 0 6 28 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 60192396 > 1 > 1 6 51 53 21 5 22 49 54 27 17 19 10 28 29 30 56 26 7 24 40 16 37 55 9 35 50 48 36 34 23 11 18 32 15 46 45 58 52 12 39 43 8 13 25 57 38 41 3 44 14 42 4 20 31 33 47 2 > 40 1 1.33 10 0.18 11 0.36 14 -0.18 15 0.54 16 -0.33 17 0.27 18 0.27 2 -0.19 20 -0.15 21 0.28 22 0.41 23 -0.15 24 -0.15 25 0.11 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.28 4 -0.65 46 0.27 5 -0.65 51 0.15 52 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.85 8 -0.81 9 0.03 > 6.6 > 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 cation 1 9 donor 5 9 14 16 19 20 rings 6 19 20 23 24 27 28 rings 6 26 29 30 31 32 33 rings 6 7 10 11 14 15 16 rings 6 8 10 12 13 17 18 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396768C00000001 > 91.7918 > 66.166 > 10411042 1 18122061180947133723 10622 236 18114737261212143178 10864689 126 17762629391562040526 10940486 97 18261689086334937036 11049842 53 17832177959745792828 11135609 149 17476900816511386511 11136131 41 17902801752520204977 11445158 3 14347237492930528398 11763715 3 18046933715873623060 11796584 16 18410852136767993434 12342043 65 17057284087923500830 12608794 3 18128559122847844249 12788726 201 18190477128027739284 13583140 156 17846207874509209096 13911987 19 18190725467902084717 14068700 675 18189332553671607134 14347332 77 18263925616943967078 14394314 77 18194971961447608419 14790565 3 17834394519083645322 14844126 61 18335704961614697425 14866123 147 18340212985644562083 15042514 8 18339084886249694339 15230672 131 18048602513418253206 15250474 111 18334013913338260982 15297060 5 18197213646872560553 15361156 5 18189070806023226610 15400415 2 17978229362118671296 15439362 3 17328019876520295165 15927050 60 18268425729458754975 17492 89 18338239392241983766 17818456 19 18334864887845638868 19301679 30 18266185113371078570 19311894 1 18408886252077701419 19319366 153 17696194703972283425 19958102 18 18266175024845490484 20775438 99 17333890612040721111 21703447 108 18052536866342527192 22223350 30 18270684302314599337 22956985 138 17762331813866531761 23559900 14 18341888589704138472 23572383 38 18130509639759359502 24771750 20 16384799999900520325 255183 313 18198926754981795625 283562 15 18198621039342067169 32027 91 17762614389019858887 3383291 50 18410575042151399025 3504750 166 18334846187705257298 3886686 26 18196380208679514678 397830 11 18200018677840053496 4015057 19 16987980748822342288 4073 2 18411980240198592218 4144715 1 18343585119261554368 4409770 3 18408035213552217077 463206 1 17903079168089065634 5028188 123 18408611367136933604 513202 73 18189627197097922659 6057620 51 17901675083740843628 6201320 77 16663201648433720531 6700243 42 17840346424796606692 70251023 43 17832427875350434059 7970288 3 17978793741842859306 79837 15 18339652118106168216 9961470 85 18124307208752515210 9981440 41 18192719942881040289 > 657.86 13.86 7.63 1.16 30.92 2.49 0.05 9.99 -0.85 -15.37 -0.41 0.34 -0.84 0.74 > 1418.276 > 368.5 > 2 5 10 $$$$