60554844 -OEChem-04252413023D 46 48 0 0 0 0 0 0 0999 V2000 2.9061 1.4979 0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 -2.5374 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8637 1.0025 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -0.6125 -0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -0.2814 1.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 1.9268 -0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7427 2.9461 -0.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 -0.6410 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -1.0698 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 -0.1902 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 0.4989 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 0.2754 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 -0.5929 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -1.9711 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 -2.4000 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 -1.3344 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -2.8506 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 0.7030 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 0.7880 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 -1.2626 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5421 0.8293 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3518 1.4990 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5353 -0.5514 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 -0.3456 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0169 -0.1238 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7901 1.5704 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2009 2.1050 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0616 1.1222 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 0.8448 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -0.0242 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 1.4673 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 0.3581 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -2.3564 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -3.1393 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -1.2770 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 -3.8845 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 1.3471 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 -2.3372 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 2.5663 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4494 -1.0953 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -1.3139 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6755 -0.9202 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 3.0938 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7483 1.3176 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9155 3.4872 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5996 3.4871 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 2 0 0 0 0 3 26 2 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 27 2 0 0 0 0 7 26 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 29 1 0 0 0 0 11 18 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 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 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 60554844 > 1 > 2 35 45 11 12 72 85 56 63 24 6 48 64 22 29 58 73 53 51 40 25 84 10 81 15 20 23 46 37 70 30 71 55 7 74 69 65 8 75 47 28 61 1 57 13 14 80 5 66 18 44 59 16 43 76 38 62 36 60 26 79 78 33 39 42 67 68 87 27 9 77 3 4 32 31 89 88 50 86 54 49 41 34 21 17 19 82 52 83 > 44 1 -0.57 10 -0.15 11 0.44 12 0.54 13 0.09 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 0.17 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 0.16 28 -0.15 29 0.15 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.37 5 -0.73 6 -0.62 7 -0.8 8 0.09 9 0.12 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 6 13 19 20 21 22 23 rings 6 6 18 24 25 27 28 rings 6 8 9 10 14 15 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 039BFE5C00000002 > 87.5577 > 50.748 > 10 15 18113618972071089273 106641 1 11746938703099127750 10670039 82 14979962441666212899 11135609 99 8430302550683645361 11211813 128 11674874490574833608 11991303 11 17489021686387260262 12516196 113 11314302841594478714 12539765 74 18408046204258054926 13383668 362 12181000638572579253 13685833 64 10737286827033519395 14251757 52 18259986016032919628 14251764 18 17968092049086936627 14849402 71 17168431566111789100 14931854 50 17489869315236017193 14933364 13 18407759252975709458 15183329 4 17203618094717002698 15198563 99 16486707882865497840 15461852 350 18130783504175094295 15475509 8 18409172130319030716 15690457 1 11527954439815197164 15706992 2 17313396629821236348 1577012 14 18334850632289721627 15778101 99 18412543236706018359 15840311 113 17749394780588094228 16989713 51 17702093880524595815 18603816 31 8141791765451385337 190975 80 7925913673569283654 19302320 297 18114188548827590141 19611394 137 17969795274904647019 20165401 70 11239459072840615108 2026 5 11383843653116053492 21033648 29 18199731696087294528 21033650 10 14045751400774629443 21095123 293 18040719164331543196 21585482 111 18265051341464422189 22149856 69 12829759657891148646 22224240 67 14923941267252079530 22864921 47 9006785237580773680 23524908 199 16988566749653880780 23559900 14 17345468370591615018 24771293 8 18335983091661509229 3092352 35 17967531285678584218 3411729 13 18408600332111331778 3711267 37 18410022056480776880 4073 2 18259706696840245971 4169191 19 18410289173913949757 445580 37 18272656744153361713 474113 269 14979408266589336300 504579 68 14979954757547602983 5104073 3 12108598825103269860 5283156 175 12031793569182871624 5718773 13 9367343739048419757 5758199 1 17385442124282151066 5911458 16 18041003972798727628 59682541 35 12107789636047924110 59682541 52 16702308936570934174 59755656 215 18060702780245804198 6004065 56 8502652615020094838 6081469 158 12463569569861504065 6201320 82 17201369461075977121 6438161 24 10375867472179254496 9689198 14 18186524323706969378 9953998 17 15791453742776345817 9962374 69 11603118201161129801 > 538.69 28.33 2.61 0.99 2.63 0.37 0.07 -21.19 -3.73 1.69 -0.51 -1.99 -0.19 -0.78 > 1169.828 > 291.6 > 2 5 10 $$$$