25041869 -OEChem-04192403183D 53 55 0 0 0 0 0 0 0999 V2000 0.5402 -1.6176 -1.0852 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 0.9034 -0.2511 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 0.6225 0.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -2.6843 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -1.8407 -2.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 1.2716 -1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -1.6256 0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -1.1416 -0.9634 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -0.4225 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.2240 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -2.0313 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 -2.4370 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 0.7626 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 2.1142 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -1.5818 2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 -1.8819 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 1.1227 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 2.2887 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 3.2325 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -1.9431 4.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6526 -2.6703 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 3.5789 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.1491 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 4.5169 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 4.6899 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 -0.6676 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -1.3346 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 -0.5453 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 0.6946 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -3.1244 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -1.6398 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -3.4779 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -2.4747 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -2.0375 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 -0.4974 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 -1.8817 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 -0.8379 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 -0.3493 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 3.1250 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -3.0259 4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -1.6095 4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -1.4656 4.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 -3.7143 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6157 -2.2401 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 -2.6516 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 3.7391 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -2.1679 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -0.5024 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 5.3823 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 5.6901 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 -2.3406 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5563 -0.8705 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 1.4879 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 23 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 25041869 > 1 > 1 63 26 50 55 37 39 60 43 53 29 13 36 2 20 28 48 23 44 25 33 57 42 21 16 7 35 17 62 54 58 41 10 46 18 49 45 6 27 56 14 59 32 11 22 24 51 9 34 52 61 19 47 38 30 40 64 5 8 31 3 12 4 15 > 32 1 1.45 11 0.37 12 0.37 13 0.47 14 0.09 17 0.47 18 0.09 19 -0.15 2 -0.08 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.11 3 -0.57 38 0.42 39 0.15 4 -0.65 46 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.84 8 -0.91 9 0.11 > 9 > 11 1 20 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 26 27 28 29 rings 6 14 18 19 22 24 25 rings 6 9 10 13 14 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017E1BCD00000001 > 70.1812 > 55.86 > 10366900 7 18261385672633525570 10906281 52 18265917794780200717 10930396 42 17837168862346934738 11578080 2 17559413360946598867 12156800 1 17907816753312705217 12160290 23 18118425967650705613 12166972 35 17771335663415995143 12293681 160 18041821962115260619 12788726 201 18261658312197610186 13004483 165 18198605795816636534 13140716 1 18336559299234636305 133893 2 17764888174511682267 14068700 675 17630598127863187759 14844126 61 18409729564695745418 15361156 5 18264222335513771286 16087824 20 18270112415467904925 16992727 255 18190440694300736157 17980427 23 17987806335907865943 20101258 96 18338804510816533032 21049683 118 17903050267280232344 244849 19 13407376125970151782 283562 15 18337942433412591286 3380486 145 18129961004251025051 3380486 77 17913777390287925175 376196 1 17473554546933872205 469060 322 18272372018023720190 5104073 3 18261945251575202816 57527452 28 16271347721806942191 57527585 103 17677637339601382819 7808743 9 18268706117998397072 9981440 41 18268429027745374482 > 571.07 9.92 5.1 2.26 20.58 7.06 1.91 -4.66 -0.27 -5.69 -0.08 -2.73 -2.69 -1.34 > 1189.882 > 324.9 > 2 5 10 $$$$