44224069 -OEChem-04192402453D 50 53 0 0 0 0 0 0 0999 V2000 -5.4995 -3.2760 -0.1050 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -3.1624 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 2.6550 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 4.7279 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -2.5004 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -0.8217 -0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 2.0079 0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -0.2269 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8753 0.3250 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 -2.4063 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -2.2182 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -3.4213 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -1.2973 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -3.3271 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -1.2033 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -2.1209 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8744 -1.5306 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -0.4200 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 2.6972 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 0.6342 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -1.9784 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 0.9359 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -1.3795 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 3.9693 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 2.1077 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 1.3322 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1481 -0.9957 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0208 -0.9831 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 4.6517 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 2.7902 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3471 0.3727 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 4.0621 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -4.2899 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.5124 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -4.1267 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -0.3449 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -3.4274 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.0391 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 2.6026 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 1.6847 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5109 -2.4458 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 4.4392 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 1.1423 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2022 -1.2514 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -1.7293 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 5.6421 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 2.3239 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3906 0.6751 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8348 3.1765 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 4.1721 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 16 2 0 0 0 0 3 26 1 0 0 0 0 3 49 1 0 0 0 0 4 32 1 0 0 0 0 4 50 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 38 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 30 2 0 0 0 0 25 43 1 0 0 0 0 26 31 2 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 32 2 0 0 0 0 29 46 1 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 44224069 > 1 > 1 103 38 82 21 32 29 117 80 97 127 17 19 104 58 56 84 132 112 85 3 72 42 36 100 125 10 55 130 79 87 70 33 16 63 49 120 126 73 94 133 57 101 50 59 53 2 69 11 75 68 86 91 65 60 108 64 46 43 93 6 7 54 22 67 92 105 77 51 35 123 90 27 24 106 18 45 99 83 76 78 114 96 26 74 110 61 30 9 5 113 121 25 37 41 28 23 122 119 8 44 89 109 40 12 129 124 71 4 20 34 52 134 107 95 48 39 131 13 66 128 116 115 118 31 102 14 111 15 62 47 81 88 98 > 50 1 -0.19 10 0.1 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 0.41 18 0.12 19 0.1 2 -0.57 20 0.72 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.16 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 0.08 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.37 39 0.4 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.6 50 0.45 6 -0.55 7 -0.6 8 -0.62 9 -0.62 > 7 > 11 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 4 7 8 9 20 cation 6 10 11 12 13 14 15 rings 6 18 22 23 26 28 31 rings 6 19 24 25 29 30 32 rings 6 8 9 17 20 21 27 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 532 > 02A2CE4500000001 > 117.4933 > 55.824 > 10050765 1 18194682567105715078 100830 39 18338234865356801830 10087517 78 18412824685554125303 10670039 82 18411695461727542146 10951579 204 18195265343160107236 11973864 220 17827092994058600900 12107183 9 18046335346332655882 12788726 201 18334851706152982458 12857493 111 17689152739406607786 13561361 72 18339911693488229360 14028597 1 17749935710001654578 14394314 77 18339648837395330009 14765038 42 17986689077712769041 14790565 3 18337391518195208826 15320467 1 18338517559909656288 15347590 135 18040727978142557339 15400415 2 17546164100284136028 15419008 145 18262505998115598402 15961568 22 18412829079247445702 16067690 210 18040713645551308008 16992787 43 18194395595008858805 17899979 19 18408323294236335637 18336668 15 18186524323754657037 18608769 82 18341890801311264586 19611394 137 18043542822325214467 20721686 56 18265895937516973609 20771845 165 18201169766997682710 21344244 246 17764857388756336863 23516275 100 18339921645012434452 24771293 8 18130514025427130441 373842 8 18337112392570676052 392239 28 18411427184889874385 4197921 191 18259705601981449614 469060 322 18339654381474909937 5047190 69 18342449353672076720 550186 72 18409730638327604949 5776283 40 18196094568012009464 6036956 94 18263928743838804373 6201320 215 18200021847446530224 6608658 132 18342443859897488207 9961470 85 17909258423368179305 > 608.76 17 6.38 0.69 21.64 5.98 0.01 -0.96 -0.45 -4.51 0.15 -0.06 0.05 -0.06 > 1338.444 > 324.9 > 2 5 10 $$$$