20969430 -OEChem-05102419173D 49 52 0 0 0 0 0 0 0999 V2000 -2.3885 -2.6714 -0.3837 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -3.6409 0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 -2.9493 -1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6990 4.1272 -0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 2.3168 -0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 -2.1897 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -0.8704 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 2.4172 1.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -1.0702 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 -1.9722 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -0.9814 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 -1.8901 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -1.1599 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -0.2957 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 0.9379 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -0.2337 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -0.9030 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 1.1804 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 2.0946 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -1.0322 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 1.0140 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 0.2841 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 3.0384 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 -0.4588 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 1.5872 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 0.8509 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8941 1.4489 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8824 1.0214 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -0.1199 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -1.2393 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 -2.8001 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -1.0411 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -1.8778 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -0.1240 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -1.6510 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -2.8656 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -0.4126 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 -1.6221 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 2.5870 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4824 1.7958 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -2.0600 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 1.6091 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 0.4853 2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 2.8062 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 -1.0600 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 2.6114 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5452 1.8612 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3589 0.7544 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4743 0.1764 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 4 23 2 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 20969430 > 0.8 > 1 26 50 23 42 29 28 35 13 34 43 45 39 15 51 19 5 46 48 14 41 38 37 32 6 31 9 40 27 33 30 20 16 24 49 47 17 21 36 10 18 2 11 8 3 25 44 22 4 12 7 > 36 1 1.45 10 0.36 11 0.37 12 0.37 13 -0.01 14 0.1 15 -0.14 16 -0.15 17 -0.15 18 0.12 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.09 27 0.42 28 0.06 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 -0.57 6 -0.85 7 -0.84 8 -0.55 9 0.36 > 5.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 5 8 15 18 19 23 rings 6 13 15 16 17 18 22 rings 6 14 20 21 24 25 26 rings 6 6 7 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 013FF7D600000001 > 80.6712 > 50.855 > 10391435 84 9222952522230506572 105312 117 17346606300047946766 10533779 1 18267294344678994889 11135609 201 18199757960245190057 11370993 144 18187082810794250870 11963148 33 10447390704590593788 12107183 9 18191013513751457802 12422481 6 17240765034457080750 12760667 363 8286196137737365937 12895837 130 18409732876242481677 12975358 362 18120397375158074729 13073987 5 18261954141535889866 13103583 49 12685388301181600669 14202776 33 17985267619346362350 14251764 30 8934704600657803869 14251764 75 18197224637962545481 14294032 229 18130788980295592279 14950920 106 15936705851228679797 14951699 99 18187937166131733844 15021287 119 17095239263558093028 15064981 113 16987999363104887212 15183329 4 13039191394772296396 15510800 12 11097851869800779057 15803439 3 16486682585465426141 16110190 28 18114185245981713964 16120349 189 18336543812052111301 16992828 155 18334849503072604501 17780758 139 12829483736407391935 19438510 23 18261958432081274073 19958102 18 12967122813933822684 20511986 3 18272080605146522530 20775438 99 9506610012396248301 20982279 24 14708309360015695800 21033648 29 18263376814902267821 21054139 6 10952056654502749756 21130935 74 18262509412752359602 21307412 95 9799115303142432105 21401589 2 18340496573728656651 21756936 100 18412822508137542607 2303208 19 13840251599468735914 23522609 53 17531824553650162692 23559900 14 17845662439258997446 23569914 2 17270837863315847616 270888 7 18339359639813901501 2748736 6 18339354171840622456 2838139 119 18271520983423606860 4015057 19 12823012088682674618 4144715 1 18336274517550345954 4169191 19 17751919366765463644 44802255 64 17417251069532096182 474113 269 11603408468464312921 484985 159 9079118860982309237 5104073 3 17749384854417799146 5372103 7 17824805777796263061 57724786 102 18124035624752281603 6036956 94 18410865330122679881 6086070 43 16845562133153023002 6327066 14 18339357462297007837 636775 72 18195242446442447544 7226269 152 18272655653637954496 7808743 9 18411979152838584771 7970288 3 9222643606634616165 999808 66 12251895993618557816 > 541.66 18.18 3.84 1.4 27.77 0.73 0.1 18.34 2.65 -6.37 -0.44 -1.13 -0.27 -0.38 > 1163.058 > 300.2 > 2 5 10 $$$$