17353743 -OEChem-04262401583D 57 59 0 0 0 0 0 0 0999 V2000 3.9886 2.1204 0.0683 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 2.8033 -1.6404 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 -2.0383 -0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 -2.7394 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6855 0.3390 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -0.6524 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4832 0.2040 0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 0.6392 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 1.2344 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9229 -0.1090 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 -0.8821 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 1.2612 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -0.0105 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 2.1522 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 1.3689 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 -0.4481 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 0.6073 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -1.8221 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 1.5165 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -3.3830 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -3.4173 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 0.2155 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 0.2481 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -0.9309 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 1.4574 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 0.3089 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -0.9005 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 1.4879 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3655 -0.8295 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7042 -0.4257 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7440 0.6246 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9674 0.0371 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8010 -0.7016 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -1.7398 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 -1.2727 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 1.1129 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9128 1.7687 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 3.0111 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 2.5396 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -0.2305 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -4.0307 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -3.7279 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 1.8606 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -4.4338 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 -3.0487 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 -2.7659 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -1.8823 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 2.4045 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 -1.8360 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 2.4338 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5202 -1.4948 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 -1.3513 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 0.2823 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2303 -1.3102 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6131 1.3582 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3181 -0.2331 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2993 1.0953 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 22 2 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 40 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 17353743 > 1.2 > 1 7 12 6 9 3 10 2 5 11 13 8 4 > 34 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.43 30 0.28 31 0.28 4 -0.57 40 0.37 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.57 7 -0.56 8 -0.49 9 -0.49 > 12.8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 13 15 16 17 rings 6 10 11 12 13 14 15 rings 6 23 24 25 26 27 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0108CC0F00000001 > 91.6433 > 50.844 > 10165383 225 18342454877226781424 10580692 12 18410856535247150825 11719270 70 18413387631908866074 12144603 126 17917712393087116623 12522641 33 18412545410191682735 12838862 33 18340472444190930626 13402501 40 18333733516355753976 1361 2 18410294709446429194 14117953 113 18408892841079753814 14251764 18 18412267246107093801 14251764 46 18413670218601598369 15264996 74 17844804974386259127 15840311 113 18411983594299557964 15849732 13 18408603686311341948 15890870 6 18341614837041559510 16087824 20 18409730682094442124 16120349 18 18410853299855259080 18365409 1 18128532850195108919 20771845 140 16773792555706910006 21197605 99 18410859892846407762 22224240 67 18343862243082205706 23559900 14 18336825424019707201 249057 3 17749390403789539601 335352 9 18186523228015782652 3633792 109 18335983083155730009 4073 2 18041566939710186298 4325135 7 18342457045562656583 4340502 62 18273496780523403948 45266715 3 17530964653061456362 59520647 119 18340485677503160855 59521120 56 17346024692667447382 6081469 158 17603300432600461726 67123 10 18411699898950842321 9663363 56 17167857582651251164 99344 41 18411982469023043607 > 606.36 27.87 2.99 0.91 53.99 2 -0.24 -5.21 2.21 -4.13 -1.07 -0.07 -0.02 0 > 1249.824 > 349.6 > 2 5 10 $$$$