54751243 -OEChem-04252410283D 68 70 0 1 0 0 0 0 0999 V2000 0.5826 -1.6411 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 2.5884 2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 4.0007 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 1.3879 -2.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 1.7074 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 -2.2144 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 0.3773 -2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -2.9579 -2.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 0.1394 0.8753 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1835 0.9978 0.7812 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5897 1.8390 -0.9848 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1287 0.5924 -0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8310 2.4856 1.0756 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1670 -1.3635 0.7709 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2482 2.9092 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 0.8906 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 1.3750 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 2.3665 -2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 0.8568 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 3.4224 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 -2.1893 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -1.7825 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 0.4320 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -2.8782 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -2.5270 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 0.0151 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -0.0408 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -3.8162 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 0.1835 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -0.5131 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9675 -0.6085 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -0.9689 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2057 -0.4490 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 -1.4415 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3806 -1.2605 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2495 -1.9146 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 0.3074 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 0.6856 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 -0.1726 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 3.1925 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 1.5849 -2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 2.7492 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 3.0955 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 4.4393 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 3.4869 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 -1.5618 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 -2.8731 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 -1.3476 2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 3.5254 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4035 -0.7213 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 -2.8064 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 0.0388 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -3.4580 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -3.9386 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -4.8047 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 0.7062 -2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 0.9326 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.5896 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 -1.3652 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 -0.9183 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3983 0.3048 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6134 -1.4963 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1529 -0.6045 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8043 -1.7943 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1147 -1.9978 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 -1.8314 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5041 -2.9634 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 -1.3232 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 23 1 0 0 0 0 7 56 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 26 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 54751243 > 1 > 1 28 14 31 17 23 32 26 24 21 19 8 25 29 5 12 6 27 30 10 15 16 18 13 20 22 11 3 9 7 4 2 > 43 1 -0.43 10 0.14 11 0.12 12 0.06 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 19 0.49 2 -0.68 21 -0.06 23 0.08 24 -0.12 25 0.71 26 -0.14 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 49 0.4 5 -0.57 50 0.15 51 0.45 52 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 7 -0.53 8 -0.57 > 7 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 14 21 24 25 rings 8 9 10 11 12 13 15 16 17 rings > 36 > 4 > 2 > 5 > 0 > 0 > 1 > 231 > 0343700B00000001 > 92.0383 > 60.9 > 10076449 9 18408041801778614378 10930396 42 18340186550199437850 1100329 8 18339081604878920899 11578080 2 17981611777175051156 12035758 1 18273502285843608050 12788726 201 18264509355013640572 13140716 1 18336272356959457440 14068700 675 18202563995270497169 15131766 46 15839270498873115682 15219462 58 16627418849918266617 15439362 3 16597288842736331036 15849732 13 18186518817121344846 16728300 4 18045486527134067138 16945 1 18041013816441581476 17492 54 18043272269280791509 20028762 73 17989492944053911343 20691752 17 17679282316328117177 21304304 249 18412825802403552879 23419403 2 17344608552198084970 24893992 56 17968101954437329067 3178227 256 18339657723650367715 3383291 50 18412824672928193162 4340502 62 15410898452638803709 57527295 17 17906178708198813511 57527452 28 18333453123141447050 58260988 393 15123240887912596651 9896288 288 17984424040192939008 > 693.91 13.92 4.15 1.9 1.31 0.59 -0.66 -10.84 3.98 -0.36 0.13 0.83 0.36 -0.65 > 1488.749 > 379.9 > 2 5 10 $$$$