69549879 -OEChem-04232416553D 53 55 0 1 0 0 0 0 0999 V2000 4.8208 0.0988 2.2470 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5076 -2.4508 -1.3668 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -2.8383 -2.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 1.2508 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 4.3564 0.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 2.8545 -0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3305 -1.3548 0.6042 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6232 1.5189 -0.3912 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.0706 0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -1.9069 1.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -1.5504 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 -1.0469 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 -2.6718 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 -0.2176 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 0.3524 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0474 -2.6782 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 -0.4664 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 2.3627 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 -1.5873 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 3.2149 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7281 1.8603 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -0.1498 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 0.9433 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 3.6880 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 0.3308 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -0.2462 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 -0.0319 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 -1.1857 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -0.9712 -1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 -1.5482 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9033 -1.7615 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -0.6041 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 -2.4942 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 -3.4845 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 -2.9148 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 0.6886 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 -0.0623 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -0.5292 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -2.4938 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 -3.6435 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.7123 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 3.0088 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 2.6748 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -2.2843 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 -0.8185 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 4.2894 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 2.8430 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 4.3289 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -1.9997 -3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 4.8861 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 0.4150 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 -1.6348 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 -1.2523 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 30 1 0 0 0 0 3 16 1 0 0 0 0 3 49 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 21 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 1 7 1 M END > 69549879 > 1 > 3 54 67 89 37 97 61 101 99 93 77 75 83 17 42 118 117 78 122 59 39 103 105 116 90 100 121 95 63 109 108 71 56 91 107 73 47 62 114 9 79 104 18 14 6 58 76 113 112 11 96 88 81 72 92 41 110 111 33 82 30 48 64 46 51 115 7 22 23 98 24 8 120 52 86 50 68 43 21 70 19 106 85 60 20 55 26 16 66 69 94 80 119 35 12 65 57 44 13 102 38 27 45 74 40 87 28 53 10 25 32 29 4 2 36 34 49 84 1 15 31 5 > 36 1 -0.19 10 -0.62 11 0.5 12 0.98 13 0.5 14 0.5 15 0.43 16 0.28 17 0.03 18 0.3 19 0.16 2 -0.19 20 0.28 21 0.62 22 -0.18 23 0.09 25 0.08 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.19 4 -0.16 44 0.15 45 0.15 49 0.4 5 -0.68 50 0.4 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.87 8 -0.48 9 -0.62 > 7 > 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 4 7 9 10 12 cation 6 25 26 27 28 29 30 rings 6 8 15 17 21 22 23 rings 6 9 10 12 15 17 19 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04253F3700000003 > 92.9957 > 50.781 > 10190108 129 17896342250244979041 1100329 8 18334295336417226681 11227688 84 18261954167311442819 11331351 85 18272656792268453049 12422481 6 17775012296933362807 12553582 1 18186802508258852715 12788726 201 18188220878459357840 12954195 1 18263368001212872201 13583140 156 15769775749436458443 13690498 29 18339373993530970532 13782708 43 18272930510392035970 14294032 229 17679306265441242149 14347332 77 18409166584598626386 14790565 3 17542223454783497040 14866123 147 18261959531571614257 14910302 57 18130782369549574442 14955137 171 18116731792700732267 15183329 4 17240481412002353566 15361156 5 18410586101481118268 15927050 60 17976537213717456841 16752209 62 18113901537879907090 1813 80 18341054137128424253 20775438 99 16969389390334894535 21236236 1 18261675882909084217 21279426 13 18114175363456631061 21307412 95 17981899536437476670 22620623 9 18411420574745334244 23536364 44 18115008771927375261 23557571 272 18338526227084516284 23559900 14 18114750459651275648 244849 19 17845634989927310640 24771750 20 16671357967269177341 25147074 1 17532083895921632760 2838139 119 13118277109884227022 3004659 81 17676210199784579594 3027735 51 18335704892768996787 44062 13 18339364042049495318 463206 1 18339364166440873938 484985 159 17701553804954276402 508706 21 18263377918677987230 59755656 215 18335701586034087715 59755656 520 18125447397709395401 > 559.44 13.54 4.1 1.8 12.6 3.85 -0.6 -10.74 -2.63 -5.75 -1.37 -0.37 -1.38 0.61 > 1192.17 > 314.2 > 2 5 10 $$$$