60474359 -OEChem-04252404243D 53 55 0 0 0 0 0 0 0999 V2000 -0.8955 -2.3990 2.2651 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 2.4581 2.3879 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 2.8913 1.5011 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 0.8624 1.3769 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -0.6549 0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 2.5214 0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -0.6296 -2.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 -1.5372 -0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -0.0305 -1.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -2.1101 -0.2183 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 2.3010 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 1.3295 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 2.3593 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -2.2946 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.9178 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 -2.2972 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 3.2767 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 1.4963 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -1.9865 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -2.1449 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 3.3312 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 1.5507 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -2.4709 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 2.4682 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -1.3781 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 -2.4421 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -1.2251 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -1.6807 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -2.2892 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 2.1707 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.1920 -3.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -0.3367 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 3.3043 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 2.0230 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 1.3651 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 1.6053 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 -2.6891 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -2.9629 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 -0.3394 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 3.9528 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 0.7816 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 4.0474 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 0.8461 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 -2.6304 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -1.0347 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -2.9472 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -2.6514 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -1.0314 -3.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 0.5920 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 0.2560 -4.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 -0.3626 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 -0.2656 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 0.5392 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 15 2 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 27 1 0 0 0 0 7 31 1 0 0 0 0 8 28 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 39 1 0 0 0 0 10 16 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 23 2 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 60474359 > 1.2 > 1 82 68 194 149 57 13 27 117 53 144 127 40 81 191 86 95 3 176 15 159 110 145 119 49 109 88 22 105 74 21 72 10 92 157 173 161 142 2 122 29 188 140 4 120 75 156 164 33 5 62 46 155 103 65 23 177 89 80 28 39 14 175 180 135 101 104 67 138 139 158 165 126 179 70 59 36 132 73 71 131 178 47 17 168 38 77 192 6 151 169 137 24 90 58 41 186 100 7 166 35 94 43 162 87 55 50 148 83 171 195 34 152 26 141 125 143 123 18 31 116 121 112 111 133 170 147 193 174 160 25 184 190 8 106 124 182 76 56 66 93 107 146 130 9 60 108 63 45 78 134 172 118 64 12 54 196 84 96 79 42 32 167 44 61 128 185 97 99 154 129 150 51 113 16 183 48 114 20 69 19 115 163 102 187 181 153 30 91 37 189 52 85 98 11 136 > 41 1 -0.08 10 -0.57 11 0.14 12 0.3 13 -0.14 14 0.24 15 0.57 16 0.05 17 -0.15 18 -0.15 19 0.05 2 -0.34 20 0.33 21 -0.15 22 -0.15 23 -0.11 24 0.08 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.34 30 1.3 31 0.28 32 0.28 39 0.37 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.36 9 -0.73 > 11 > 9 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 10 16 20 23 rings 6 13 17 18 21 22 24 rings 6 19 25 26 27 28 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039AC3F700000001 > 92.8274 > 45.678 > 10032420 55 18047740512589935196 108634 29 18267593416341438854 11285246 1 16618732600474385046 12107698 1 18272080592113933919 12156800 1 16735197510631427604 12422481 6 17984105358330703450 12788726 201 18189620449245156403 13140716 1 18266733598496528737 133893 2 17766592365541772019 13402501 40 18412541024428296968 13617811 41 17967809402560932797 14251757 17 18411978066222519035 14787075 74 18268146449172954788 14790565 3 17475235700366333257 14931854 50 18261670360113892159 17093844 170 18337385071074472057 17357779 13 18272938214940599858 17492 54 18190457152324600333 19319366 153 17680429940865514531 20609170 92 18266191711559041356 20642791 35 18410001114773271955 20691752 17 18187921747188552281 20764821 26 18189350124245632445 20905425 154 18342453802387431945 23419403 2 17631996590694792578 23559900 14 18411128147892428917 238918 7 18053926618495016168 3052486 1 18259702294213085912 3493558 16 17678195969112682038 4093350 32 17418094326141360783 463206 1 18119252757471395869 508706 21 18407758131867984601 5171179 24 18272930557472574440 > 607.13 8.95 4.67 2.12 1.06 1.94 0.62 -2.07 2.39 1.31 -1.65 -1.6 0.13 1.82 > 1287.865 > 343.9 > 2 5 10 $$$$