54585165 -OEChem-04232414113D 55 59 0 0 0 0 0 0 0999 V2000 6.1458 -1.3018 0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 2.7202 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2260 2.1686 -0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0503 0.1430 -1.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -2.2511 0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -0.3754 1.6882 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -1.2777 0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 1.4956 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.5393 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.8651 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.4161 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -0.6279 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 0.7390 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -1.1588 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 -0.9138 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2136 -0.6302 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 1.5980 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 0.9682 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -1.0878 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 -1.4871 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 1.4864 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7541 0.6500 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 -1.6465 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 0.9138 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1204 -0.1027 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 -1.3829 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 -2.4870 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 1.2328 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7497 -2.9456 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2252 2.3848 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1207 -2.1931 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 3.2603 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7501 3.1495 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4178 -0.9503 -2.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 -0.4618 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 -1.9917 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 -2.2461 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 2.6846 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 1.5952 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 0.5530 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 1.3985 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 -2.6477 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 -2.2200 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -2.8439 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 0.3526 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3331 -3.7263 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2078 2.5584 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9988 -2.1698 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6924 4.2540 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2686 4.0859 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 3.3395 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0063 2.8924 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5690 -1.3064 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8945 -1.7547 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1655 -0.5764 -3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 31 1 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 24 1 0 0 0 0 3 33 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 19 2 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 54585165 > 1 > 2 31 48 26 62 32 24 8 63 54 52 41 66 69 60 73 71 46 35 55 14 16 34 25 5 13 51 56 30 44 4 59 67 17 37 57 15 9 21 38 19 72 27 29 49 12 45 70 68 36 28 47 7 43 40 22 18 33 42 50 65 53 11 23 10 20 1 3 58 61 6 39 64 > 47 1 -0.28 10 0.31 11 0.09 12 0.36 13 0.36 14 -0.15 15 0.44 16 -0.14 17 -0.15 18 -0.15 19 0.54 2 -0.28 20 0.09 21 0.09 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.01 32 -0.01 33 0.28 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.73 7 -0.62 8 -0.62 9 0.31 > 8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 5 1 20 27 29 31 rings 5 2 21 28 30 32 rings 6 16 22 23 24 25 26 rings 6 7 8 9 10 12 13 rings 6 9 10 11 14 17 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0340E74D00000002 > 101.7821 > 66.033 > 10162869 55 18272927237748035246 10554248 39 18342183249908265782 10835480 77 18261113018997245216 11408170 132 18335991891722418716 11475781 23 17095522924372210280 12082328 90 18411703197554453283 12124843 1 18338498795898810341 12838862 33 18268988851764827656 13008946 170 18060134380406315136 13383665 225 17677352566865477180 13782708 43 12391250261538102920 14400156 413 18337109064409482212 14512766 119 18113331995505530157 14856354 85 13768217120823814091 15064981 113 17203335446966333301 15064986 266 18412548722323118043 15082195 135 18041295347844088076 15183329 4 17632581573740478823 15276724 80 18410012121878159837 1577012 14 17917725599141004633 20105231 36 9150907087124733456 21792934 111 18409724046390939360 23081809 10 17774735202627985331 23522609 53 17558862608843146200 23576562 1 18194681707927172509 24771750 20 17393905271693592852 249057 25 17846229812822115818 255183 451 18056777451353560534 3633792 109 18409732833070866706 4073 2 18041005067835936259 4144715 1 17460051775197606833 4169191 19 18188217605779057389 504579 68 17775011210617482956 5104073 3 8358252601407903068 6328613 192 18334859437362919217 6698420 124 18041854917916022145 9689198 14 13407084669310485971 9831232 110 18129673989263148094 9953998 17 9367338259482624495 9962374 69 18343859997247671214 > 655.41 28.15 3.25 1.48 22.09 1.22 0.56 2.79 12.62 -5.23 0.31 3.54 -0.45 -1.12 > 1465.723 > 348.5 > 2 5 10 $$$$