5771238 -OEChem-04252413433D 47 50 0 0 0 0 0 0 0999 V2000 -0.7543 -1.7670 -0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -1.0210 0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.8545 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 0.8919 0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 1.6966 -0.6532 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 2.7365 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 -0.4572 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -2.3199 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 -0.4310 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -2.2538 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 -1.7417 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 -0.4667 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 -1.1075 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 -1.3052 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 1.5140 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 -0.3345 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -0.2236 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 -1.0429 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 2.7981 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 0.2344 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -0.1924 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9784 1.0838 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 0.2412 1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 1.5174 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3464 1.0961 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 0.5529 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -1.0774 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 -3.0821 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -2.6252 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -0.0676 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 0.2951 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -1.6028 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -3.2599 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -2.7524 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 -1.1022 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 -2.1263 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 -1.9501 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 0.3758 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5043 -2.0631 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1367 -0.4879 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 -1.0803 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 3.6769 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 -0.8385 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 1.4197 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6186 -0.0822 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8209 2.1831 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2311 1.4348 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 5771238 > 0.8 > 1 23 37 47 22 18 46 39 4 48 5 29 42 13 45 38 30 12 6 16 21 27 3 19 41 20 34 10 36 44 31 8 35 33 7 24 2 9 43 14 28 25 17 40 11 32 15 26 > 34 1 -0.81 10 0.27 11 0.41 12 0.07 13 -0.14 14 -0.29 15 0.31 16 0.37 17 -0.18 18 0.06 19 0.37 2 -0.84 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 0.6 36 0.15 37 0.15 38 0.15 4 -0.58 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.71 6 -0.57 7 0.37 8 0.37 9 0.27 > 5.2 > 8 1 1 cation 1 2 cation 1 4 acceptor 4 3 4 6 15 cation 5 3 5 6 15 19 rings 6 1 2 7 8 9 10 rings 6 20 21 22 23 24 25 rings 6 3 4 12 13 15 16 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00580FE600000001 > 68.562 > 40.744 > 10 15 18259708904526528603 10319926 262 16877668946594282463 105312 117 16559030511029468319 11089746 13 16988835090631156003 12107183 9 18409720751739780506 12236239 1 18342731957850606810 12422481 6 18113333128833525437 12596602 18 18113622292212762753 12616971 3 18408598188605405919 13167372 99 18410854356358749913 13668630 136 11602824584153624337 13782708 43 15502918745932184514 13785724 45 18122904227520285346 14251764 75 18120383304485887100 15183329 4 18060704991642323709 15238133 3 17989203776320910810 15348495 7 17822297915788559043 15419008 145 18188761730880271200 15475509 35 15936956463055491248 1577012 14 18341048613832247140 16760501 71 18335144219717629413 17810953 82 18411420626506488180 18335252 114 18340759373370153132 20715895 44 18272369780519520598 21150785 3 13110955431800067147 21298829 104 18340200916723110968 21774942 28 15984829190190297274 22122407 14 18336838541224187425 249057 25 18267571584574300255 2748736 6 18131351904141372417 2838139 119 18410003339244597613 312425 54 16732985306627587977 3178227 256 17967247577645654314 34797466 226 14117505563804189155 397830 11 17677061238927171035 4340502 62 17676489419365675931 44880568 143 14405190564660255881 5104073 3 18116704300219477058 5364581 5 17969233390303541801 5385378 56 18059294257936641614 57724786 102 17968658349616301732 59682541 52 15410625731148314397 6058803 2 18049991497008771558 6608658 132 16630523983010201361 > 484.6 19.91 2.52 1.31 19.07 0.75 -0.21 8.95 -7.42 -2.54 1.11 1.03 -0.17 -1.61 > 1042.255 > 259 > 2 5 10 $$$$