5225796 -OEChem-04252400563D 45 48 0 0 0 0 0 0 0999 V2000 5.0075 1.6355 -0.1756 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -0.9343 0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 1.3858 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 -0.9294 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 2.3864 -0.2681 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 0.8307 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3127 -0.5429 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 -0.9861 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 0.1289 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 0.1215 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -1.0055 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 -0.9512 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 0.2763 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 -0.8587 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -1.0966 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 1.3759 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4313 -1.3990 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3976 0.1593 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -0.8411 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 -1.0789 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3517 1.3409 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2626 -0.8450 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7454 1.2817 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6562 -0.9041 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9124 0.5066 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7214 -0.8632 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 0.3395 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8877 0.0962 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 1.3707 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -1.9880 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -0.7729 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -1.1976 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9794 2.4443 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2935 -2.4707 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -0.7421 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 -1.1659 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 2.2185 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 -1.6794 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3120 2.1153 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1529 -1.7835 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9217 0.9081 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5808 -1.5240 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3257 1.0950 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2616 -0.5038 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2408 -0.3485 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 27 1 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 29 3 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 25 1 0 0 0 0 16 33 1 0 0 0 0 17 26 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 5225796 > 0.8 > 1 81 66 54 61 96 62 75 85 5 88 56 82 42 19 90 77 28 63 73 59 30 34 80 86 89 78 41 48 95 65 31 92 45 91 67 20 57 55 71 83 72 52 74 9 68 53 22 51 87 50 94 93 39 24 70 69 4 49 60 47 7 15 3 38 27 29 58 84 2 36 21 8 33 32 13 25 43 79 35 6 64 44 14 12 40 46 26 37 11 10 16 17 18 76 23 > 42 1 -0.08 10 0.11 11 -0.18 12 0.08 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.63 28 0.14 29 0.49 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.56 6 0.04 7 0.23 8 0.03 9 0.33 > 5 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 6 7 9 rings 6 13 18 21 22 23 24 rings 6 6 7 16 17 25 26 rings 6 8 12 14 15 19 20 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 004FBD4400000001 > 92.4486 > 35.595 > 10 15 14562528483597849355 10050765 1 18051976917842842628 10165383 225 16950281810577731002 10299344 5 18411981364403935284 106641 1 15213303036600211059 10670039 82 18272649018441223849 11135609 127 18339923848794400180 11315181 36 18413108356493104491 11408170 108 16773525357328163734 12082328 90 16486980553295874329 12522641 33 18413388718072011671 13540713 5 15359695407647069779 13914758 101 18272655632146832328 14118638 360 15195017006783740359 14123256 10 12103846756758485700 14150022 121 13984931901872173327 14251764 18 18409167718691324180 14251764 46 17489587861370151951 14294032 229 16844466929298201417 14359421 15 15865180280593567450 14849402 71 18334015025175796989 15131766 46 16985445442982433760 15183329 4 18410855455938702992 15301273 46 15574711374335957890 15347591 1 18121221141341562922 15461852 350 17489305325868958959 15840311 113 18260269681353547436 15849732 13 18131350821498072348 16120349 18 18410291441456163436 19611394 137 18116727390506908107 20105231 36 14273735136534767096 21150785 3 17846499235925550570 21792934 111 18412256252051138984 22224240 67 16732984232421741491 232437 2 18411700984675734926 23576562 1 17130972326404069873 249057 3 15195278750617123249 2838139 119 18411979170066407653 3092352 35 18413668015721647703 335352 9 18408044026671880996 335507 130 17846498175939125663 33684 2 18343019986461984539 3633792 109 17775013345337944566 395649 100 18336825394862498447 4073 2 18113904909097620146 4325135 7 18341892992382655101 437795 83 18338786803379132781 5758199 1 17967250892996507299 58902169 19 18271801379936077269 5969126 39 13254803416996741243 59755656 520 17894625980865545635 6691757 9 16630255795713271031 67123 10 18412262844034432695 99344 41 18273215292118986055 > 578.96 31.97 1.67 0.86 10.26 0.55 -0.06 4.12 0.26 -0.94 0.06 0.39 -0.18 -0.83 > 1269.586 > 312.4 > 2 5 10 $$$$