56821011 -OEChem-03282415513D 40 42 0 0 0 0 0 0 0999 V2000 5.7871 -0.5830 -0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 1.8528 0.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 -2.6068 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 1.3057 0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -0.6184 1.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 0.7599 0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 -0.8871 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 -0.4495 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -0.9997 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -0.1827 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -1.5029 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 0.9010 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 0.4554 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -1.8982 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 -1.4871 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 -1.4106 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 0.2810 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9329 1.2904 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 -1.0211 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4877 0.3294 -1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 1.5801 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5822 1.5098 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 0.1727 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 3.2085 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 -0.3630 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 -1.9587 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 0.2670 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 -2.9663 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 1.7410 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -2.2690 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 -2.4664 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 2.3190 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -1.7693 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1454 0.6314 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 2.4823 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2737 2.3307 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 -0.3752 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 3.5301 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 3.3820 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 3.8278 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 11 2 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 56821011 > 0.8 > 1 62 129 36 124 33 86 121 87 119 80 91 70 126 125 73 50 99 71 81 137 100 106 4 18 136 68 144 24 40 140 27 88 118 108 60 29 94 90 47 97 44 96 55 43 75 103 113 122 14 117 52 25 133 85 141 49 84 64 39 131 115 54 127 77 9 102 138 61 111 78 57 132 89 42 56 120 48 134 34 11 59 51 83 128 21 107 53 19 142 93 79 7 130 37 41 13 22 82 109 35 116 139 92 38 32 110 98 74 72 114 104 101 45 26 123 12 16 66 20 31 8 69 3 67 65 15 76 95 17 112 63 23 2 30 28 6 5 105 58 46 143 135 10 > 35 1 -0.28 10 0.15 11 0.62 12 0.08 13 0.62 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 0.28 27 0.37 28 0.15 29 0.37 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 4 -0.57 5 -0.73 6 -0.54 7 0.44 8 -0.14 9 0.03 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 17 21 22 23 rings 6 6 9 10 13 14 15 rings 6 8 12 16 18 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0363051300000001 > 63.5341 > 45.673 > 10554248 39 18187081750839350974 10595046 47 18412822465203713303 10670039 82 18411979148296100440 11036077 4 10953461817514958125 11089746 13 18411698799148966736 12166972 35 13326858859751802386 12422481 6 16370725971918188638 12616971 3 11023820699603562186 13103583 49 11097858462891660071 13782708 43 14476692871320151036 13941219 33 9295300447251555141 14251764 75 17693102860227340761 14528608 73 18342174479685156786 14790565 3 18336273413869857504 14931854 50 18340754971851607645 15183329 4 18334292055229997630 15348495 7 12107796228390141972 15716309 27 11312058755325487078 17780758 139 10737284645596282639 17980427 23 18335150781889990725 18335252 98 18187087270078132291 18608769 82 18261961847018111099 18927931 339 14189578546398481261 20281389 69 17530963596683798460 21033648 144 17968374555357296271 21150785 3 18130784598537212142 21236236 1 18411985741002327977 21279426 13 18338525136337104382 22393880 68 18060128826269536041 22950370 63 9439398034451380658 23402539 116 18202285800957534776 23402655 69 18413105035365299395 23559900 14 18270955872785404393 2838139 119 18409732846261944184 312425 54 11097858509993882524 328310 630 17968391125188332196 351380 3 11600006548214290132 4169191 19 17895484742934582276 465052 167 10375878485287765280 5104073 3 17967822600087454954 5283173 99 18343022185859936112 531348 171 18131352964497349207 5486654 36 10087623928349111341 59755656 215 18409456856676064494 6328613 192 18041569147766689292 7226269 152 15140676981759717660 7495541 125 11384110856443466194 999808 66 12751237051688809981 > 460.47 16.7 2.41 1.13 15.92 0.8 -0.15 6.3 -6.07 -1.78 0.43 -1.84 0.01 -0.87 > 1001.949 > 248.8 > 2 5 10 $$$$