2272131 -OEChem-04232409263D 44 47 0 0 0 0 0 0 0999 V2000 7.0763 0.4399 -1.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 0.5312 0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 1.6117 1.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -1.9206 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 -2.3050 -1.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 0.1591 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 -0.2994 -0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -2.0919 -0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 -0.2986 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 0.2118 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2289 0.5179 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 0.9952 -2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 0.0916 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -0.3534 1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 0.3649 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 -0.1758 2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.7208 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -0.0421 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 0.5291 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 0.2243 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -1.4223 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 -1.6107 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 1.5924 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -0.6493 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 2.0965 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 -0.1451 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9614 1.2279 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2538 -1.3607 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -0.1879 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 0.6882 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -0.8139 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2012 1.5690 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 0.1207 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7755 0.9468 -3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 2.0527 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 -0.7610 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -0.4167 3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 1.7408 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -3.0406 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 2.3062 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3888 -1.7123 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 3.1635 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6137 -0.8187 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9666 1.6205 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 2272131 > 0.8 > 1 8 7 2 5 4 6 3 > 36 1 -0.56 10 0.37 11 0.28 12 0.28 13 0.22 14 -0.15 15 0.09 16 -0.15 17 -0.11 18 0.03 19 0.62 2 -0.28 20 0.12 21 0.62 22 0.69 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.82 7 -0.24 8 -0.49 9 0.37 > 4.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 2 13 14 15 16 rings 6 1 6 9 10 11 12 rings 6 20 23 24 25 26 27 rings 6 7 8 18 19 21 22 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0022AB8300000001 > 92.4443 > 55.824 > 10 15 11819000694819596022 10554248 39 17971168384243934183 10591671 39 18409451392991866675 10638233 991 17530963592014713868 106641 1 15719399430483886833 10670039 82 18272091548153947969 10835480 77 17632008762975085216 11796584 16 17775280599630621318 12236239 1 18040150708572094936 12390115 104 17988364750908891153 12516196 113 14405187253520129042 12596602 18 16660361451232530865 12788726 201 18336544910983815240 12954195 1 17346325851816261753 13540713 4 17772459338144202202 13668630 136 15554444106761054733 13685833 64 15410897353691645312 13782708 43 16128371592747770813 14251752 14 18412542098523542362 14251757 52 17821728299750631525 14294032 229 18266182720937235705 14840074 17 17603586330960750237 14856354 85 18187086196125304871 15183329 4 17775569714894936378 15188451 53 11312058733914012516 15510800 12 16558485106265468614 15575132 122 17967527927066899837 15629462 23 14691741891903789729 15685185 35 16734412584369038116 15961568 22 17822011965350905501 17834072 8 17775283867504205811 17857418 61 12607404403240322117 18335252 114 17458060461398833828 18681886 176 18411693322543912449 20028762 73 12463573967808659028 21130935 74 13262668193964420649 21150785 3 18040998457843947433 21267235 1 18200871885851717483 21307412 95 17203338822604880566 21315764 119 18412833465036977998 22061861 79 16559030501759109348 22122407 14 17168439193752491652 221357 26 16917348121642690544 2215653 11 17060338526455564998 22224240 67 14129060326393247329 22393880 68 17489013950644841687 23559900 14 17703783773412338176 23569914 152 15691814633268535701 23569943 247 16128105429736211727 23576562 1 18265605662891382277 27425 322 17458355173565483914 2838139 119 17095240332846681188 3004659 81 18343297089499715296 3014063 24 13542470839174201540 335352 9 18201431494083101725 34797466 226 17167861933014902059 3545911 37 18131345311282118507 4058900 60 18187930525996470707 437815 12 16630527340593133793 46194498 28 17418371407404230952 5265222 85 18341050838451246015 58902169 19 18040998466644905302 5911458 16 17894638036595957900 59682541 35 12685103591424720117 59755656 215 17846497006605298639 59755656 520 17530960298128349379 6608658 132 18261960635004513493 9980921 221 17274277053534558177 > 511.36 19.6 1.74 1.64 6.01 0.24 -0.01 10.44 -4.95 -0.34 -0.39 0.9 -0.33 -3.05 > 1123.954 > 273 > 2 5 10 $$$$