441871 -OEChem-05102416133D 88 93 0 1 0 0 0 0 0999 V2000 -4.3796 -1.1325 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -1.0567 -1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -2.8982 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -0.8123 0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1067 -0.6296 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 0.6891 -0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 -3.4244 -0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1342 -0.4885 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4983 -1.0474 2.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1248 -0.5208 1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 1.9792 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 2.8619 -2.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -0.0688 0.4789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9606 1.1997 -0.2567 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0325 -0.5689 -0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9814 0.5849 -0.0597 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4824 0.1497 -0.4769 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0959 1.7033 0.6940 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8516 2.2844 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 1.7694 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 0.3386 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 -1.7419 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 1.3932 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 -1.1085 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 -2.2383 0.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4934 0.9382 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 1.3303 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -0.1281 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4498 1.0841 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 0.9076 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -1.2218 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -0.1796 0.9575 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3850 1.7455 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -0.0526 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -3.4495 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6021 1.2364 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 0.1241 0.7704 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0169 -0.0208 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7148 -0.6208 1.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7518 -4.1060 -2.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9518 0.2759 1.1885 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7321 1.6566 -0.5279 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0590 0.9887 -0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7787 2.2749 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 0.9487 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 2.7936 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 2.7128 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 3.1238 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 1.4881 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 2.6042 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 0.7716 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 -0.5210 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 -2.5856 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -1.4374 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 1.1005 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 2.3031 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 -2.9880 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2570 0.1563 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 0.6366 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 1.8506 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 1.7548 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 2.1452 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 -0.8392 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 0.7905 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -0.5391 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -1.4319 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -1.9500 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 1.7968 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 0.5714 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 -2.1139 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 0.2595 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0919 2.6703 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 -0.6684 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3120 1.7286 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 0.9196 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 -1.5259 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4163 -3.3630 -3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -4.9048 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -4.5419 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9478 1.0032 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4786 2.4516 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 0.2668 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 -0.2567 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5444 3.0524 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 1.5184 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0337 -0.9905 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8222 2.6309 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 2.1592 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 66 1 0 0 0 0 2 15 1 0 0 0 0 2 67 1 0 0 0 0 3 25 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 4 37 1 0 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 37 1 0 0 0 0 6 42 1 0 0 0 0 7 35 2 0 0 0 0 8 38 2 0 0 0 0 9 39 1 0 0 0 0 9 83 1 0 0 0 0 10 41 1 0 0 0 0 10 86 1 0 0 0 0 11 43 1 0 0 0 0 11 87 1 0 0 0 0 12 44 1 0 0 0 0 12 88 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 23 1 0 0 0 0 18 29 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 36 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 43 1 0 0 0 0 41 80 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 441871 > 1.2 > 3 10 5 24 26 23 21 16 8 22 13 15 17 19 9 2 11 1 12 25 18 14 20 7 4 6 > 43 1 -0.68 10 -0.68 11 -0.68 12 -0.68 13 0.28 15 0.28 17 0.14 18 0.14 2 -0.68 24 -0.28 25 0.42 29 -0.14 3 -0.43 31 -0.29 32 0.42 33 -0.15 34 -0.07 35 0.66 36 -0.14 37 0.56 38 0.71 39 0.28 4 -0.56 40 0.06 41 0.28 42 0.28 43 0.28 44 0.28 5 -0.23 6 -0.56 66 0.4 67 0.4 7 -0.57 70 0.15 72 0.15 73 0.15 74 0.15 8 -0.57 83 0.4 86 0.4 87 0.4 88 0.4 9 -0.68 > 9.2 > 22 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 5 13 14 18 21 23 rings 6 13 14 15 16 19 20 rings 6 15 16 17 22 24 25 rings 6 17 24 27 30 31 32 rings 6 5 29 33 34 36 38 rings 6 6 37 39 41 42 43 rings > 44 > 13 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BE0F00000003 > 161.5523 > 111.937 > 10 15 18113617880484920336 10165383 225 18131067134312829154 10369192 42 18272931617780935372 10674148 151 9727631705043397031 11135926 11 18271795814381076663 11443803 9 18341890813901183274 12202916 173 18040437681423644347 13150687 139 16630812114484341062 13782708 43 13407066008405358096 13811026 1 18408606946228455699 13947947 19 18410572937638659485 14118638 360 17417534606056249841 14294032 229 18130224977126111566 15064986 96 18334584537923239950 15131766 46 17389397210064622676 15183329 4 12535348991731764536 15392192 104 18411417310892423698 15406563 5 16225764125386866428 15840311 113 17894353285223526604 16120349 18 17749107811631085444 16758388 162 18334285471346372592 18365409 1 17845647170349249151 20105231 36 10951759803796418013 20554085 129 17989207040860234582 21033648 29 17773857844500518666 21792934 111 16370723733944996620 21792938 169 18270387287904014759 21792961 116 10015592683608360513 24771293 8 18409735024359359617 24771750 20 17845661348173800606 249057 3 16630519661487111129 3411729 13 18338800009706916698 4093350 32 16917072101248130518 4112364 45 17894918464312246340 45377200 153 14764049209042763165 4625314 4 17894912936014173961 504843 32 18411982502666221262 5219985 9 7853853888686928774 5265222 85 18271526524337353752 6081469 158 14707204400870454608 6523845 18 17989199339514452760 6691757 9 18059582416821150155 > 835.07 27.51 3.07 1.85 2.24 2.9 0.24 -14.15 -5.39 2.22 2.17 1.68 0.33 -1.61 > 1805.734 > 449.6 > 2 5 10 $$$$