50944082 -OEChem-05042407213D 61 65 0 0 0 0 0 0 0999 V2000 -5.8300 1.6321 0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 0.8483 -2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 3.7483 1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -0.5280 0.5286 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 2.2958 -0.7317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 0.3393 -1.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8676 -2.6584 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -2.8226 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2503 -1.2002 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.4985 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 0.8535 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 1.4351 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 3.1292 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 0.6742 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 2.5364 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 1.1380 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 1.8365 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 -0.8796 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 2.7166 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 1.7511 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 1.6702 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 2.3015 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 2.2207 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -2.1116 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 -0.1348 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 2.1862 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 0.2116 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.3722 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 -3.1027 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -2.2664 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -4.4035 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 -4.2486 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 -3.4125 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -5.6294 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5591 -2.8282 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6862 -3.3449 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 -2.9401 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -3.6832 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9113 -1.0713 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7285 -0.7566 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 -1.5115 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 -1.2295 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 3.2454 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 4.1389 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -0.9101 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -0.8524 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 1.5730 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.4271 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 2.5473 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 2.3974 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 -1.0242 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 3.0897 2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0362 -0.4220 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 1.6444 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 -3.0151 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -1.5108 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -5.0157 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -3.5212 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -6.4971 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -5.8730 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -5.4800 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 25 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 24 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 50944082 > 1 > 1 62 48 69 53 40 55 23 59 12 24 50 47 49 45 10 38 7 42 67 30 58 41 43 25 57 32 18 66 65 22 31 46 44 63 15 5 17 39 26 33 64 54 70 52 29 71 13 61 68 9 36 16 11 51 14 60 20 6 28 34 2 21 8 56 3 19 4 35 27 37 > 44 1 -0.57 10 0.3 11 0.54 12 0.09 13 0.44 14 0.12 15 -0.14 16 0.69 17 0.09 18 0.44 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 0.14 4 -0.66 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.48 9 0.3 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 4 7 8 9 10 rings 6 12 15 20 21 22 23 rings 6 14 17 25 26 27 28 rings 6 24 29 30 31 32 33 rings 6 5 6 14 16 17 19 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0309585200000001 > 98.9046 > 40.624 > 10794284 68 17468482964274356388 10928967 22 17832453924121517943 10939801 23 17975692007051133936 11070050 100 17917413363882963320 11443803 9 17750817613291262868 114674 6 18340214071447783295 12422481 6 18341046414893355027 12925494 130 18268156353905759089 12977781 61 17972858290270475053 13561361 72 18337669835901198939 14950920 106 17916032256887562129 15815584 197 18200018556948440484 17809404 112 18189043205903980549 17909252 39 18121787123225917154 20028762 73 18270397333779090127 20764821 26 18044404723128561307 20775438 99 17902471993294312567 20775530 9 18048322137134778399 21133410 58 17685483644416083679 229767 44 18193822967612424114 23572383 38 18335413552731974093 238918 7 18339918311795286418 354706 109 18123725772931707289 373842 8 17903920303242963027 392239 28 17702936062658306889 437795 96 18335409124631488295 4403749 210 18193534861249010176 463206 1 18120671144830353339 484989 97 18339933598317297998 50080093 196 18054497278010549751 59444896 2 17027971297159358644 66674814 147 17690823984860057119 86090 222 18411708694189517330 > 667.15 12.28 6.47 1.79 15.57 8.14 -0.17 2.1 6.36 -2.59 0.67 -1.57 -0.91 2.61 > 1465.004 > 359.2 > 2 5 10 $$$$