69852493 -OEChem-04262409573D 51 53 0 0 0 0 0 0 0999 V2000 3.5330 0.8806 -0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 1.5153 1.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8255 -1.8495 0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0378 -1.0746 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 0.2735 -0.5113 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 1.3180 0.3234 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4065 -0.2701 -0.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -0.7738 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 0.5172 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1249 1.5672 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6168 1.7587 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 0.8098 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 -0.0281 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 1.6694 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4760 1.2978 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 0.4093 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 -2.8527 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 -1.9536 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 0.4075 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 0.7164 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -0.1947 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3205 -0.3541 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 -0.0432 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 1.1483 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -0.0644 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 -1.3120 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 -1.4792 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 -2.0393 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 2.5990 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 2.1920 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 2.4336 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 2.6845 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 1.2216 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1840 2.1085 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -0.2800 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 -3.4978 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -2.3883 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 -3.4880 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -1.7630 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 -1.2684 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 -2.9670 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -0.7855 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6666 0.0249 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4851 -1.4365 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9249 0.0915 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -0.5079 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 1.6594 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6176 0.5100 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7136 -1.7171 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0940 -2.0060 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 -3.0139 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 13 2 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 20 2 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 27 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 69852493 > 1.2 > 1 26 65 56 38 24 2 29 7 40 43 66 16 46 37 67 63 60 23 11 69 21 28 27 44 68 41 54 64 61 49 5 47 12 8 53 51 17 33 20 34 19 32 13 4 58 31 30 39 36 18 48 25 55 62 35 14 57 6 42 45 15 3 52 10 9 59 22 50 > 38 1 -0.36 10 -0.15 11 0.14 12 0.54 13 0.17 14 0.28 15 -0.15 16 0.12 17 0.37 18 0.37 19 0.17 2 -0.57 20 0.39 21 -0.15 22 0.14 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 0.15 3 -0.84 34 0.15 35 0.37 4 -0.62 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.62 7 -0.62 8 0.41 9 0.09 > 8 > 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 7 acceptor 6 4 8 9 10 13 15 rings 6 6 16 20 21 23 24 rings 6 7 19 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0429DD4D00000001 > 106.4851 > 40.597 > 10 15 17561078133916579064 10076449 9 10737292334046723973 10299344 5 17894912915156379274 10319926 262 18342733039949977824 10883706 142 12175621763945517036 11315181 36 18342746251649526153 11331351 85 17458063763601308092 11524674 6 17917709115020132103 11638347 137 18408606959255567875 11719270 70 17989209235509441062 13782708 43 18187643630902335530 13885169 127 18335981986773634957 13914758 101 18334576819708883321 14347424 109 18413384359391699968 14840074 17 16370719331476891786 15183329 4 7925913694944153278 15348495 7 18201434839614634296 15352257 5 18040434382941793874 16994733 274 11743844650897145078 18608769 82 8214138547794640189 19377110 9 14117525302919831372 20281389 69 11671788152465650370 21150785 3 8790885194326421156 22224240 67 15841550773254570125 23522609 53 17678767590827490460 23559900 14 18269833284873314353 23569943 247 17096354047957419754 23576562 1 12902129642444796643 34797466 226 11602821277313564944 4073 2 17969507185593637696 4098825 35 8574440828260805244 445580 167 10015577290260883889 5085150 59 18273495680242351311 559249 180 18334013895925796035 59755656 215 18040715844584923874 59755656 520 18261106409485889743 6081469 158 18334008394120630829 > 539.58 25.14 2.16 1.27 13.39 1.01 0 6.85 -3.07 0.04 -0.28 1.16 0.28 -0.18 > 1152.21 > 296.4 > 2 5 10 $$$$