16801148 -OEChem-05042405293D 50 53 0 1 0 0 0 0 0999 V2000 5.6173 -2.0890 0.3994 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 3.5174 2.8327 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 -2.9440 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 -1.1474 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -2.4687 1.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -0.0420 -0.8649 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -0.6902 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 -3.5073 -0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 1.2574 -1.4725 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5843 1.2078 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 -0.0078 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 2.3686 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -0.5164 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 -0.3690 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 2.4255 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 3.3481 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -0.1254 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -1.3906 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 -1.4981 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 0.4156 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -1.4829 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 3.4620 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 4.3845 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -0.6085 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 -1.8738 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 4.4416 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 -1.8427 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 0.0710 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9548 -1.0581 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5820 -3.2378 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 1.3625 -2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 0.9974 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 2.1104 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 1.6804 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 3.3167 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 0.5406 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -1.7082 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -2.1221 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 1.2974 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -0.2986 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -2.5573 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 5.1471 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 5.2485 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4696 0.6813 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 -1.2679 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -4.4104 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 -3.5092 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0746 -2.4440 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1042 -3.4601 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -4.1449 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 27 1 0 0 0 0 19 38 1 0 0 0 0 20 28 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 16801148 > 0.8 > 5 104 120 101 117 100 79 78 74 73 82 107 114 76 81 123 64 103 106 105 125 113 102 111 97 121 3 124 53 87 70 63 116 75 80 50 108 93 119 55 85 112 118 92 86 51 57 72 89 83 115 54 122 11 94 84 69 77 95 49 71 98 52 40 58 110 68 12 28 67 91 59 62 61 65 13 90 31 35 20 56 88 99 18 30 34 109 60 45 66 43 24 25 44 19 17 27 48 14 21 26 23 39 4 32 96 15 47 37 8 41 16 38 29 36 6 2 33 42 7 9 22 46 10 1 > 44 1 1.45 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.01 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 22 23 26 rings 6 13 17 18 21 24 25 rings 6 14 19 20 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 01005D7C00000005 > 87.821 > 45.691 > 10074138 170 17910954643133769609 10165383 225 17690574395493977893 11456790 92 18340782460153979289 11963148 33 17546164564356726247 12156800 1 16127280843133490728 12166972 35 17894633626286374478 12516196 113 18413102840457825782 12788726 201 18046898290808993426 131258 43 18270703995224467710 133893 2 17766237180399637653 13533116 47 18194690495862867243 13540713 4 18042953445922414365 13782708 43 18261396715158272271 13955234 65 18124036998941635385 14068700 675 18040995082274193302 14444916 359 17907570677932273536 14713325 29 17912081643105815678 14950920 106 18127148557562718755 14955137 171 18413670214354149639 15131766 46 15982246532520053586 15338160 23 17702663229672903928 15475509 84 18271822224225228377 15803439 3 12396304763566539632 15927050 60 17835803376147608476 17492 89 18043535126207717951 17686467 74 18338789028371826642 17980427 26 17555157413429308445 1813 80 17989494004187906548 20600515 1 18265059028769443997 21033648 29 16415205512345164727 21049683 271 18189060940056249388 21120745 212 18198071283274692068 21304303 172 18058167224611892433 21344244 78 17632589279075279907 21796203 349 18196115384726586091 21927370 108 18340775845239535480 23559900 14 18114176501997407333 244849 19 18044066125540345941 249999 5 18122625212878723149 283562 15 18192710038670410130 2838139 119 10663808672425724566 3004659 81 17676489415250147366 32027 91 18263076760230175319 3418910 222 18410857621921342984 3421961 26 18262521523720714199 3552219 110 18336844021713252652 437815 12 18411412887223366543 4408954 87 16768471864121307065 469060 322 18268155253824341352 5104073 3 18267317594142751771 5385378 56 18053387883493759185 5895379 119 16628311791021176289 613672 6 18271807874159062087 6371380 46 18189321400290659101 6703917 75 17327196831942806637 6823239 73 17895747521786212369 8863177 126 18188777279031082523 9962374 69 18270391832707147775 > 581.41 13.9 5.44 1.64 5.93 5.38 -0.64 -20.85 -2.29 -3.51 -3.05 0.14 0.95 1.31 > 1265.527 > 321.9 > 2 5 10 $$$$