68908655 -OEChem-04262408233D 56 59 0 0 0 0 0 0 0999 V2000 2.1235 -1.8341 0.7677 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 3.4535 0.0325 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 -2.6236 0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 -1.1200 0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 2.1406 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 2.4036 -1.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -0.5246 -0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -1.2265 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -2.3953 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -1.0757 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 -3.6912 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 -2.3821 -2.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 -3.4746 -1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 0.0533 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -1.5582 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 1.1962 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 0.0697 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -0.4697 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 0.5068 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 0.1280 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 2.3557 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 1.2292 2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -1.1250 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 0.8995 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 2.3722 2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -1.7837 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 0.3071 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 1.7479 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 3.3628 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 3.0581 -2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -2.0911 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -2.6221 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -0.3220 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -0.7400 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -4.1557 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7834 -4.4182 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 -2.2081 -3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -2.7122 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 -3.2005 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -4.4098 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 0.3130 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 1.2408 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 -0.8051 2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 1.2430 3.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 0.8199 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 1.9591 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6141 3.2753 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9814 -1.7243 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -2.8352 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9720 0.7120 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 0.5490 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 3.7853 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 4.0973 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 2.6487 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 2.3065 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 3.9623 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 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 17 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 68908655 > 1 > 1 21 75 25 7 52 60 33 57 36 80 58 13 81 55 44 54 39 73 32 56 30 45 64 59 5 16 42 43 67 24 14 65 71 22 68 29 61 69 46 17 40 31 19 23 70 66 47 18 6 77 62 72 27 15 76 49 78 26 82 79 8 48 37 63 12 41 4 50 53 74 51 35 34 28 9 2 10 38 20 11 3 > 29 1 -0.08 14 -0.14 15 0.57 16 -0.15 17 -0.15 18 0.1 19 -0.09 2 -0.19 20 -0.18 21 0.19 22 -0.15 23 -0.14 24 0.18 25 -0.15 26 0.46 27 0.28 28 0.81 29 0.28 3 -0.57 4 -0.56 41 0.37 42 0.15 43 0.15 44 0.15 47 0.15 5 -0.43 6 -0.57 7 -0.49 8 0.2 > 9 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 1 18 19 20 23 rings 6 14 16 17 21 22 25 rings 6 4 20 23 24 26 27 rings 6 8 9 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041B766F00000001 > 77.3116 > 40.661 > 10721379 63 16332986579952545263 11014199 57 18191310570531537482 11513181 2 17912644605595875967 11552529 35 18131060558981408906 11578080 2 18056733590013572336 12107183 9 18123466073598163802 12156800 1 16676047096624907413 12422481 6 18263928735659345144 12553582 1 18186809084586901534 12788726 201 18056775444791358311 13009979 54 18270403926564172466 13140716 1 18334019388841210816 13965767 371 18052555278133751784 14068700 675 18127393764912389679 14142880 1 18411133607117232327 14294032 229 17917720076456588107 14856354 85 17387439894403531530 15420108 30 18052815854358723449 15484559 13 15805491976390457212 17349148 13 18265889340790565834 192875 21 18193268826373143358 20511986 3 18339067216822817336 20775438 99 16039385110368044287 21133410 90 17916568960823961893 2132832 1 18196644305558415439 23559900 14 17828751077890858606 23598288 3 18129111193922715391 7471813 234 18054216898107139158 > 585.5 10.07 4.5 2.13 15.31 0.46 -0.13 -1.67 3.15 -5.03 -1.85 -2.09 0.76 -3.44 > 1250.212 > 326.7 > 2 5 10 $$$$