5284538 -OEChem-04232403023D 69 74 0 1 0 0 0 0 0999 V2000 -2.6124 -0.1889 -0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 0.3050 1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -3.1707 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 2.1369 -1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -1.8091 -0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3331 -0.7151 0.8193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1503 -0.9468 1.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4180 -1.3431 -0.1083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9408 -0.9431 -0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3248 -0.6170 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -0.8886 1.3227 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1978 -1.7578 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -1.9331 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -1.1171 -0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7010 0.1086 2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -3.2383 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 0.0085 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 -0.0113 2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -2.3669 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3097 0.7872 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3192 -1.0288 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8238 -2.5016 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 0.3863 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 1.0457 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -2.3613 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 0.9714 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 2.1114 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 1.2426 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 2.9785 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 2.4570 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 4.1918 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 3.6702 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 4.5376 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 0.2491 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 -1.9197 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 0.0569 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.3865 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 0.3597 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 -1.6004 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -0.8006 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -2.5406 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -2.9656 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -1.7885 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 0.0109 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.1142 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -3.9791 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -3.5435 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -3.3382 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -0.9302 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 0.8163 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 -1.6722 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.4195 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -3.3059 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -2.5524 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 -2.7402 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 0.8285 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 0.3762 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 1.8301 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3290 -1.5491 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -2.2662 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1131 -3.3101 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 0.0345 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2845 1.7183 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 1.2726 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 2.7354 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 1.8029 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 4.8682 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 3.9406 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 5.4825 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 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 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 5284538 > 0.8 > 1 > 27 1 -0.56 11 0.28 14 0.14 17 -0.28 18 0.14 19 0.45 2 -0.56 20 0.7 23 0.06 24 -0.14 25 0.06 27 -0.14 28 0.49 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 58 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 8 0.34 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 2 8 11 20 rings 5 5 6 8 10 11 rings 6 14 17 21 23 24 28 rings 6 27 29 30 31 32 33 rings 6 5 6 7 9 12 13 rings 6 7 9 14 15 17 18 rings > 33 > 8 > 0 > 0 > 0 > 0 > 1 > 10 > 0050A2BA00000001 > 111.47 > 51.553 > 10006869 2 18120088391457788291 10165383 225 17913222970424422553 10369192 42 16769836731660498408 10498660 4 18410284822188555404 10670039 82 18336838485537156028 10871710 139 18409450293237827725 11059048 146 17910123408491613560 11488393 25 16967453175964569787 11513181 2 18340494374473572342 11578080 2 17914922883624399644 11595378 159 18040433278691742920 12156800 1 11289979574113714953 12596602 18 17240488021887924504 12788726 201 18262788674665248002 13224815 77 17632856447310744522 133893 2 17755865573899681337 14251764 38 18265899047369000052 14466204 15 17759234099322820938 14790565 3 18194967327579523809 14840074 17 18042420044822659005 14910302 57 18060412500121763566 14955137 171 18411141377193034593 15021287 119 17315352528058340354 151778 21 17547860650582405409 15876981 60 18190184661986911516 15961568 22 18338236093554522612 15975801 100 17388838379206085668 1813 80 18126273380202678991 19315092 285 16445283876487387354 20764821 26 18196649588643113560 21033650 10 18265355983488517230 22393880 68 18272940397390732366 22907989 373 18340757178800120189 23559900 14 17916870093676264302 469060 322 18267315390134017275 508706 21 18200026240385852588 5252454 2 18127979611251719241 5895379 119 18336823088279918120 6036956 94 18188503482823551460 6287921 2 17905899071447246501 6371009 1 17976520741963988717 6608658 132 18338517572762494644 6700243 42 17769973321306440470 7808743 9 18411141290423601128 > 655.65 9.9 4.72 1.91 10.04 4.12 0.23 1.59 -2.35 -4.63 -0.82 0.68 -0.13 -0.93 > 1443.981 > 350.5 > 2 5 10 $$$$