19187807 -OEChem-04232422083D 46 48 0 0 0 0 0 0 0999 V2000 -0.5443 2.7068 -0.3751 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 3.0241 1.2768 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 -1.8362 0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -1.7713 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 0.3751 0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -1.0651 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 0.8033 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 0.9466 0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 0.9653 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 0.2451 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 2.3138 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 0.4267 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 1.0707 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 3.4059 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -1.1779 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3723 -0.0036 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 0.3340 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 -0.5270 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 -0.1896 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3360 -0.6199 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 1.5505 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 -3.2534 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -3.7914 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 -0.2889 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -0.5620 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -1.6360 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4857 -1.3398 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 -0.1059 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 3.2237 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 4.3873 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 3.4701 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 0.0606 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 0.6639 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -0.1753 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -0.8632 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2382 -0.2630 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3417 -1.0283 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -3.4701 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 -3.7198 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.5008 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 -3.3193 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -3.5648 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 -4.8742 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -2.5237 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3526 -1.9493 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2633 0.5325 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 21 2 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 15 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 24 2 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 34 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 19187807 > 1 > 1 30 27 18 22 16 19 33 26 24 5 21 23 17 4 35 14 13 31 9 34 8 6 11 15 28 32 25 2 12 20 29 3 10 7 > 37 1 -0.08 10 -0.09 11 -0.14 12 0.05 13 0.1 14 0.18 15 0.81 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.5 22 0.28 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.43 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 -0.05 > 9 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 13 rings 5 5 25 26 27 28 rings 6 12 16 17 18 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0124C85F00000001 > 72.3079 > 45.708 > 10411042 1 18120376707906646059 11524674 6 17489870435932720959 11756154 67 18408609187974413806 12166972 35 18409732846679084884 12516196 113 18059853953106108112 12616971 3 14117503364385502840 12643181 29 18408037429539427922 12760667 363 18342739615360466721 13140716 1 18193840581716474737 13402501 40 18341895177914600678 13533116 47 17988639740121169848 13685833 64 18342739603092678352 13862211 1 18410294731242557853 13911987 19 18187911856248343207 14251764 18 18060420226973800292 14790565 3 17188696342590310273 14849402 71 17274251881311218936 15042514 8 18336269058699108011 15131766 46 15337118036319610080 15183329 4 18409164394714087530 15361156 5 18337393867531055934 15439362 3 17398100557273091461 17492 89 17977667842278434019 17627616 140 18041267765089547955 18608769 82 18335985345522443738 21236236 1 18339643334750666517 21267235 1 18409171008346343305 23522609 53 18056227797569789752 23559900 14 18267578181660085472 23569917 315 18340210803980952319 23576562 1 17459747211157286247 283562 15 18338516318874877129 3004659 81 18333452028773605748 335352 9 18409447003593351799 3383291 50 18408322198291967770 350125 39 18337671915129606657 4073 2 18336264665079426802 437815 12 18202847656042552928 5104073 3 18270398433480174304 563151 74 16915361411769622488 59755656 215 18335415746949007582 6138700 20 18410292497685614015 999808 66 18113632178594449483 > 550.49 17.61 3.59 0.99 26.73 0.24 -0.03 7.91 1.13 -2.59 -0.5 -0.77 -0.16 1.56 > 1162.67 > 311.2 > 2 5 10 $$$$