44825289 -OEChem-03282413393D 46 49 0 1 0 0 0 0 0999 V2000 -2.3698 -2.6770 -0.3832 S 0 3 2 0 0 0 0 0 0 0 0 0 -2.5832 -3.6461 0.6699 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7673 -2.9566 -1.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6942 4.1149 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0240 2.6265 -0.2756 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8246 0.7705 0.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -2.1928 -0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -0.8679 -0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 2.4083 1.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 1.4474 0.1256 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3838 -1.0736 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -1.9724 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -0.9815 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -1.8877 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 -1.1663 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 -0.2904 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 0.9290 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 -0.2417 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 -0.9085 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 1.1725 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6448 2.0841 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 0.2777 1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 1.0190 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -1.0237 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 3.0280 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 1.5948 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 -0.4478 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 0.8613 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -0.1236 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 -1.2449 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 -2.7999 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -1.0415 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -1.8776 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 -0.1243 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.6472 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.8627 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 -0.4214 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -1.6263 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 1.7832 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 2.5774 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 0.4796 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 1.6113 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -2.0502 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1952 2.7977 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 2.6180 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 -1.0498 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 9 25 1 0 0 0 0 9 44 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 4 1 1 2 -1 5 -1 10 1 M END > 44825289 > 0.8 > 1 22 37 9 41 3 12 36 5 8 31 40 13 33 29 39 6 11 35 17 30 23 15 38 34 19 14 2 7 28 25 27 26 16 18 42 10 21 20 24 4 32 > 36 1 1.45 10 0.91 11 0.36 12 0.36 13 0.37 14 0.37 15 -0.01 16 0.1 17 -0.14 18 -0.15 19 -0.15 2 -0.65 20 0.12 21 0.2 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 0.13 3 -0.65 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.52 6 -0.52 7 -0.85 8 -0.84 9 -0.55 > 5.6 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 cation 1 9 donor 5 9 17 20 21 25 rings 6 15 17 18 19 20 22 rings 6 16 23 24 26 27 28 rings 6 7 8 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02ABFAC900000001 > 82.5751 > 55.994 > 105312 117 17274830180960362214 10554248 39 15625958560205667900 11101153 10 17979634863884118284 11135609 201 18271534083601381121 11370993 144 18187082810794250854 11963148 33 10591227716224641900 12107183 9 18191013513746183050 12422481 6 17240765034430700486 12895837 130 18410014355493067109 13073987 5 18261672675159637314 13103583 49 12685387197390829885 14202776 33 17985829469788129902 14251764 30 9006764393624074277 14251764 75 18196942063474213537 14294032 229 18130787876499540191 14790565 3 18192435384518458140 14950920 106 14851902364817241829 14951699 99 18187937174737525172 15021287 119 17023182773337316180 15064981 113 16916222140210714084 15183329 4 13398632736676612556 15510800 12 11097849670782811257 16120349 189 18336261233274080333 16992828 155 18335413552542921805 17780758 139 12685085973853773103 18927931 339 11530474536728057275 19438510 23 18261114007156436345 20775438 99 9506608912905719533 20982279 24 14635688824630189736 21033648 29 18263658285610378445 21054139 6 11023831674047012524 21130935 74 18262509412757640850 21302155 148 18335148600014988140 21307412 95 9943229391711947921 21401589 2 18340496573728663147 21756936 100 18412260653421913223 22393880 68 12895068462437707003 23522609 53 17531824549355123932 23559900 14 17917437458808560910 23569914 2 17270556388328606936 270888 7 18339359639829725757 2748736 6 18339635638206357961 2838139 119 18343297098163470116 4015057 19 12679177276066639858 4144715 1 18335711576250104306 4169191 19 17751357520618676412 44802255 64 17489029391932596342 474113 269 11531351969669445169 484985 159 9007061266954943813 5104073 3 17749384858739107706 5372103 7 17897427417004305237 57724786 102 18124599674222611971 6034566 193 18129384805157263561 6086070 43 16917056777237529682 6327066 14 18339638937284267997 636775 72 18194960971465762856 7226269 152 18272654549804966192 7808743 9 18411979152833310019 7970288 3 9222643610919033953 > 530.81 17.26 3.89 1.35 25.56 0.79 0.04 17.98 2.1 -5.59 -0.44 -1.48 -0.37 -0.3 > 1143.95 > 293.4 > 2 5 10 $$$$