16316926 -OEChem-04262404133D 46 49 0 1 0 0 0 0 0999 V2000 2.0280 -1.7646 -1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 1.0958 0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 0.9781 -1.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -0.1199 0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 1.2937 0.9825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -0.5741 -0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7501 -1.7361 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 0.5649 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 -2.4088 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 2.0449 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 2.2221 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 -1.9348 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -3.4875 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 2.8455 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 3.2546 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.7651 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 3.8684 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 4.0709 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 -2.5560 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 -4.1086 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4732 -3.6428 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 -0.0913 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -0.5717 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 0.0210 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -0.3899 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9097 0.5031 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1662 1.3878 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -0.9915 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 -2.4891 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -1.3657 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 0.5723 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 0.6853 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 -1.0937 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -3.8555 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 2.6862 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 3.4201 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 4.5176 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 4.8742 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3619 -2.1941 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 -4.9544 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4176 -4.1265 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 0.7871 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 -1.4510 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2034 -1.2219 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9849 0.5020 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 2.2359 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 20 2 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 16316926 > 0.8 > 1 40 45 62 60 65 56 22 42 2 63 57 28 38 59 7 34 64 16 58 53 46 35 13 43 50 6 20 30 52 25 49 36 14 41 61 23 39 24 9 21 51 4 8 29 55 31 32 54 5 18 37 10 26 3 27 47 12 17 33 15 44 19 11 48 > 43 1 -0.57 10 -0.15 11 0.23 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.14 23 -0.11 24 0.09 25 -0.15 26 -0.15 27 -0.01 3 0.03 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 0.48 7 0.14 8 0.01 9 -0.14 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 3 5 8 cation 5 2 24 25 26 27 rings 5 3 5 8 10 11 rings 6 10 11 14 15 17 18 rings 6 9 12 13 19 20 21 rings > 27 > 1 > 0 > 1 > 0 > 0 > 1 > 2 > 00F8F9FE00000001 > 48.5987 > 45.779 > 10050765 1 18338517435508923346 10290309 65 18272379629043781758 10319688 45 18125155189234917582 10411042 1 18121783000627239307 11101153 10 18045227287202820564 12107698 1 18264204884881760138 12403259 118 18334856160899036364 12741549 16 17605271981867593671 12788726 201 18262227915377743691 13540713 4 18199767859638853142 13540713 5 17968921003909600242 14028597 1 17530960306892344723 14068700 675 18116429447771275790 14347332 77 18265335186887611428 15439362 3 17979072674371932558 16087824 20 18410293611132053095 16114785 44 18261684696757073755 17844677 252 18338803420506379416 21033648 144 18336821975582468236 21236236 1 18408041827490681426 2132832 1 17896323687084978772 23929065 36 18339348768860973800 249057 25 17749393719778456404 255183 313 18267606666552566929 27425 322 17911802371410736493 2747138 104 18190750932578423466 283562 15 18334009527665254571 4073 2 18412265009246530830 4258327 124 18040727969188450028 4409770 3 18410288125820603863 5104073 3 18334007260586771018 5969126 39 18269548493775545871 59755656 520 18263643974309901604 6677587 24 15872737149994059735 6698420 124 17984998002452920712 > 528.97 16.57 5.65 1.13 46.81 0.24 -0.05 5.08 0.72 -14.98 -0.25 -0.81 0.42 1.28 > 1161.98 > 286 > 2 5 10 $$$$