24671651 -OEChem-04262415313D 51 55 0 0 0 0 0 0 0999 V2000 -3.7887 -2.4014 -0.7859 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 2.7360 0.0803 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -4.8132 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 0.6822 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 0.2692 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 3.0266 -0.3026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 4.1674 -0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 0.2526 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.1207 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 0.7088 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 0.5723 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 1.8232 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 0.1770 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 1.7380 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 0.6357 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 2.9416 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -0.9986 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 1.2912 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -0.7687 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 1.0361 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 4.1127 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0367 -1.0599 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0926 1.2298 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7603 0.0542 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.3633 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -1.5332 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -2.7223 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -2.8923 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -3.4868 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -5.5355 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -0.8413 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 0.6544 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 0.4245 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -0.9741 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 0.2958 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 1.8019 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 1.6506 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 0.0570 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 2.2183 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 0.4205 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 5.0666 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5723 -1.9684 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6561 2.0977 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8434 0.0067 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -0.7816 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 -1.0836 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -3.1797 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 -3.4266 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -6.5733 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 -5.5497 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -5.1617 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 21 2 0 0 0 0 7 16 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 24671651 > 0.8 > 1 12 10 5 11 6 4 8 2 9 7 3 > 39 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.1 15 -0.05 16 0.3 17 0.18 18 -0.15 19 0.05 2 -0.08 20 -0.11 21 0.47 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 -0.62 7 -0.57 8 0.37 9 0.37 > 5.2 > 10 1 3 acceptor 1 4 cation 1 5 cation 1 7 acceptor 3 6 7 21 cation 5 2 14 15 16 20 rings 6 13 17 18 22 23 24 rings 6 19 25 26 27 28 29 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 16 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017875A300000001 > 122.7558 > 50.833 > 10411042 1 18049724010339766370 11135926 11 18410000048972581806 11421498 54 18060707203635014264 12107183 9 17910121214016163201 12236239 1 17988646345327209369 12553582 1 18267293236555346262 13533116 47 18343582924263571315 13583140 156 18265065785312013353 1361 2 18410574023901388355 13692114 37 17979624955379106059 13785724 45 17910121217941780535 14790565 3 18122626320942901261 14863182 85 18408042927313403028 15250474 111 18270949263442704343 15400415 2 18267303312717518317 15484559 13 18340214084923509862 15664445 248 18341059523213073110 15968369 153 16975889711319606590 16728300 4 17461685487169811672 16992752 21 17905897977170011574 16993438 75 17829894591543388147 17138139 8 17340952761550350383 17818456 19 17844536500654803193 17844677 252 18338804416691229753 19319366 153 18200869698700299567 19427546 62 18121501516543440892 19930381 70 18336543820040457395 20028762 73 18343300384251515934 20511986 3 17988915717391937553 20775438 99 17687703239588908276 21133410 32 16231734400760302586 21197605 99 17903362841967465755 21285901 2 17530962466901892701 21421861 104 18410008801989200328 21859007 373 17823125737029831045 22033318 11 17768846107688602025 23558518 356 17326044556968196868 23559900 14 17632027342665796127 239999 70 18343872108321794406 3421961 26 18338797801818828722 3633792 109 18335405891206657191 38695281 34 18266740371121487978 394071 54 18341341028433402611 404807 14 17691978064195086563 4073 2 18189059849371419593 4144715 1 18188501177480387801 463206 1 18261397697999115931 5309563 4 18122626050518918638 613672 6 17760621704081643798 6443956 14 18408609162568951252 70251023 43 18194975032681663994 8272917 22 18411141359037673700 86090 222 17241348901386667307 9777508 108 17619344750811824528 > 597.31 12.24 5.95 1.12 22.58 5.44 0.08 -2.07 1.04 -8.97 -0.87 -0.14 0.5 -0.77 > 1298.002 > 329.6 > 2 5 10 $$$$