10180742 -OEChem-04192419423D 44 46 0 0 0 0 0 0 0999 V2000 5.9459 2.5535 0.0939 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -5.0078 -0.0496 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 -5.0336 1.0127 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 -4.9852 -1.1612 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9809 2.5556 0.0828 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 3.9384 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 2.1526 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -0.3736 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.2500 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 -2.3800 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -0.0762 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 1.5411 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -0.9153 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -0.5313 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 1.1876 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 0.2773 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 1.9962 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 1.0503 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -2.2893 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 -1.0337 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 1.4532 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 -2.9779 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8212 2.1252 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 1.6491 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 1.6245 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -4.4696 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 2.0228 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 1.9983 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 2.1976 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -1.4976 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 1.5673 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.0967 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 2.9730 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 1.4743 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 1.4903 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -2.8140 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 -0.9671 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 1.0660 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 2.7321 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 2.3406 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 1.5138 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 1.4700 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5761 2.1773 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5082 2.1337 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 29 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 10 22 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 M END > 10180742 > 0.8 > 2 33 14 36 8 39 47 30 54 23 43 58 10 26 15 60 44 16 48 42 37 22 20 25 57 41 7 35 34 5 12 11 38 3 46 40 9 59 13 17 24 53 31 18 49 1 52 51 29 32 21 19 56 6 27 55 45 4 28 50 > 38 1 1.2 10 -0.62 12 -0.01 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.51 19 -0.15 2 -0.34 20 0.72 21 -0.14 22 0.17 23 0.11 24 -0.15 25 -0.15 26 1.16 27 -0.15 28 -0.15 29 0.19 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.4 4 -0.34 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.19 6 -0.65 7 -0.65 8 -0.87 9 -0.62 > 6 > 8 1 10 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 8 9 10 20 cation 6 11 12 14 15 16 17 rings 6 21 24 25 27 28 29 rings 6 9 10 13 19 20 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009B588600000002 > 69.1316 > 40.614 > 10 15 17749111097254972441 10675989 125 18270122305969822482 12107183 9 18335688431087421922 12293681 160 17917997174054951216 12390115 104 18341341079461339552 12788726 201 18052239980453965983 13248334 5 18122907529648379594 13540713 4 18339381719845566662 13540713 5 18266156448906914714 13631057 29 18271514408614595735 13673619 4 11891326552684020460 13955234 65 18120659033223279251 14251764 75 18410009939981388849 14294032 229 18268998755289291251 14400156 413 18121769536010755221 14565420 104 18337389344819684579 14790565 3 18410855460329076584 14849402 71 18123192303307367986 15131766 46 18270669880416130325 15439362 3 18341050731799964646 15475509 35 15937244479204051400 15684973 49 17984959713553251462 15890870 6 18411420609163809416 15927050 60 18412265064564985526 16087824 20 18122904498551858487 16126227 98 18340490083416458793 1813 80 10809631359447012355 19319366 153 18271800169235164999 19427546 62 18409450250314736435 1979834 28 18114754724448812605 20505436 4 17968096456504085264 20691028 202 18339360880738365816 21033648 144 18113610180146615949 21033648 29 18341323504872526392 21049683 271 17902525787217077158 21716022 299 14978563754910844542 22311459 1 18123189000583337006 23522609 53 17533223205640377572 23559900 14 18047755902117197971 23729398 52 18050579443350498182 23845131 108 18407761434998950923 23929065 36 17840003471578957474 249057 3 18410576159581237638 249999 5 18265896856724825555 27425 322 18272651250979699181 283562 15 18266734869775647871 3004659 81 12031788054519327276 3178227 256 18191866726189809026 3627633 1 17689720087400979279 4058900 60 18340497676744181856 4073 2 18337114476373054729 4403749 210 18264207074941073969 504843 32 18261673778644238315 5104073 3 17969490680271962704 5219985 13 18409448093839915620 6058803 2 17899406778383033554 6327066 14 18409728486516983828 6898599 12 18193842776307814572 77188 2 16897647389823774799 9896288 288 18044098075596956042 9981440 41 18335986441071167059 > 544.88 17.71 6.22 1.04 9.13 11.35 -0.03 -29.78 0.41 -1.52 -0.34 0.26 -0.36 -0.38 > 1172.02 > 304.9 > 2 5 10 $$$$