44023556 -OEChem-04252402223D 51 55 0 1 0 0 0 0 0999 V2000 2.4003 1.2822 0.8337 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.7452 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6455 -0.9698 1.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 -2.2503 -0.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -0.0801 0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -1.0714 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 2.1058 -0.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0275 3.5061 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 4.1080 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 1.0808 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 2.9366 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -0.1075 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -1.2108 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 -0.7045 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 0.5579 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -1.1341 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 -1.4797 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 1.0700 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 -1.1985 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 0.2825 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 -0.9760 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 -1.0656 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 -0.9277 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 -2.8397 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 0.8014 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 -1.0466 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 -0.7701 1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 -0.8901 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2947 -0.7541 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 2.1406 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 4.0556 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 3.4751 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 4.9795 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 4.4071 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 0.8217 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 1.5115 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 2.8809 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 2.9776 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 2.0545 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 -1.3245 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 -1.5747 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -3.5886 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -3.1309 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -2.8600 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0422 1.3091 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7303 1.5088 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3861 -0.0119 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -1.1506 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 -0.6652 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6474 -0.8738 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0972 -0.6337 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 44023556 > 1 > 1 10 86 115 58 119 109 130 28 117 98 74 56 81 132 38 67 87 80 112 88 134 92 96 103 114 55 124 135 60 50 128 48 102 105 26 61 59 32 37 131 4 16 71 108 83 15 85 29 39 69 36 25 7 106 138 9 11 64 139 3 5 111 17 21 118 73 123 24 75 13 110 45 82 8 2 133 94 35 70 143 90 95 49 33 40 136 78 125 121 89 141 140 91 23 51 142 46 6 63 100 30 43 44 99 93 101 19 14 52 97 42 113 34 127 120 72 27 12 122 116 76 104 31 20 107 77 129 18 57 126 65 22 54 47 66 62 41 84 137 68 79 53 > 33 1 -0.08 10 0.3 11 0.28 12 0.44 13 0.71 14 0.23 15 0.04 16 0.05 17 -0.14 18 -0.15 19 -0.15 2 -0.56 20 -0.14 21 -0.15 23 0.14 24 0.14 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 39 0.15 4 -0.57 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 6 -0.57 7 0.28 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 6 12 14 15 rings 5 2 7 8 9 11 rings 5 3 16 19 22 23 rings 6 14 15 17 18 20 21 rings 6 22 23 26 27 28 29 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 029FBF0400000001 > 79.4656 > 40.773 > 10050765 1 18192708939285493370 10688039 33 18334296465760815453 12107698 1 18260544541848298760 12166972 35 18129660945831669179 12236239 1 17561366197220459163 12422481 6 18270976652295741225 12516196 113 18336547204875730155 12788726 201 18187074036217971513 13073987 5 18187920635198113858 13383665 225 18263948591330663140 13402501 40 18341892991364660311 13533116 47 17775289344300301386 14118638 360 18261111838693479082 14251764 18 17632860849325077795 14347332 77 18339075978456107666 14840074 17 18272089422012949495 14955137 171 18263652917196780803 15064986 266 18334867082668411136 15131766 46 14618796103282465834 15183329 4 17917993884099556146 15198563 99 18261108526688937989 15276724 80 18342454842017697580 15361156 5 18336553836558696374 15849732 13 18272933860555853455 16087824 20 18263922147802954013 1813 80 18341347655536415485 18336668 15 18201163239121490201 18608769 82 18412258446072337256 19301676 85 16684576815528284375 21033650 10 13335849415655187398 21236236 1 18411981326150442081 21267235 1 18272658914193371518 2132832 1 17894640261658133724 21360443 126 18116706327376001685 21641784 216 18114478785157478196 221357 26 18413386527869882998 22182313 1 18268971177088051368 23175994 123 18187649145909323469 23569914 152 17257905132249779807 23845131 108 17548428003331343385 249057 3 9727633913083712226 283562 15 18335136449820967785 350125 39 18342458136416005504 4325135 7 18131634508757447408 437815 12 18261392295646766089 469060 322 16732985275766530741 497634 4 17775291538526858408 5104073 3 18339919295801252946 513202 73 18337957770851431963 5171179 24 18129362943426158489 57527295 17 17751612470030282455 5969126 39 18409443683204310829 59755656 215 18334574629165006818 7226269 152 17967811678033015467 7237137 82 18335702706693946556 > 573.09 17.11 3.33 1.2 11.37 3.69 0.12 -6.74 2.63 -1.34 -1.32 -1.31 -0.02 1.93 > 1255.29 > 313.3 > 2 5 10 $$$$