68353006 -OEChem-04252410483D 46 48 0 0 0 0 0 0 0999 V2000 3.7391 -1.2658 1.0242 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 -1.6019 0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 0.9751 -0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 0.7483 -0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 -0.6716 -0.7867 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8297 1.6614 1.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -0.6144 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -0.2758 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -1.2695 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 0.3512 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 -0.2546 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 0.7740 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 0.0236 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1083 0.1113 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -1.9076 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 0.8848 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -2.2350 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -0.3636 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 1.7257 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -1.4785 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 0.5913 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 1.6232 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0591 2.3758 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 -2.1794 -1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 2.2718 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 1.3440 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -0.5540 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 0.8091 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 -2.7122 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 1.5460 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1517 0.1779 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 -3.2456 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2389 -0.6201 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 -1.1666 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 2.5360 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 2.3297 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 0.5252 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4632 2.3568 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3840 2.9449 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9142 3.0817 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8660 1.6826 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -2.8344 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -2.1173 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 2.8984 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 2.2511 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 2.7364 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 68353006 > 0.8 > 3 100 38 103 46 77 132 39 71 150 15 2 145 85 84 88 19 87 67 97 117 58 123 115 118 75 109 6 135 28 86 54 116 147 127 99 8 9 142 114 51 153 78 26 159 63 37 98 68 104 111 18 69 80 10 61 119 74 139 66 47 32 24 25 148 41 143 30 82 12 144 113 155 101 7 34 42 126 93 129 122 128 112 131 124 121 96 60 83 158 108 14 102 57 107 140 136 33 20 55 70 90 110 62 134 106 16 48 50 149 157 44 13 125 22 105 72 23 4 31 53 52 91 76 94 156 65 152 141 95 92 5 27 138 59 151 81 89 17 29 49 146 120 43 35 11 45 154 64 56 79 133 73 36 130 40 1 137 21 > 36 1 -0.08 10 -0.15 11 0.04 12 0.23 13 0.08 14 0.37 15 -0.15 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.16 20 0.18 21 -0.15 22 -0.15 23 0.27 24 -0.3 25 0.28 26 0.15 29 0.15 3 -0.36 32 0.15 33 0.4 34 0.15 35 0.15 36 0.36 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 5 -0.87 6 -0.9 7 0.05 8 0.33 9 0.08 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 1 4 8 11 12 rings 6 11 12 18 19 21 22 rings 6 7 9 10 13 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0412FBEE00000003 > 74.7207 > 50.821 > 10 15 17821451244801657481 106641 1 12324248282626675798 10906281 52 18335710454635567606 11646440 116 16153426155947197708 12236239 1 18408600392308906310 12788726 201 18272091569480844960 13533116 47 16588573233153300850 14251764 18 18409729582408351123 14394314 77 18335142028678550093 14790565 3 18407761447693721037 15183329 4 18262225707500328486 1577012 14 18334855048217494462 15840311 113 18264214617430718301 17980427 23 18334015033601513526 20621476 66 18410576180127737267 21033648 29 17916566748967916128 21236236 1 18408599262347418252 21304303 64 18040154045762184245 22224240 67 17458347434076199211 23081809 10 18338507638392693286 23402539 116 18338792420378034750 23559900 14 18190452964958534912 29717793 49 18341896312424315934 350125 39 18335419075733375608 397830 11 14707503558254176053 4073 2 17313669373467200778 4340502 62 16008748005064595858 5104073 3 17677326259789180114 5385378 56 18187081715899539154 5758199 1 18409451362953528225 59682541 35 17894921728624924273 59755656 520 17167858690351718618 6328613 192 18413672405293905105 7226269 152 18341894087098610473 > 491.66 20.22 2.42 1.09 5.74 0.12 0.24 13.96 -3.1 2.52 0.17 0.72 -0.25 -2.8 > 1038.435 > 277.8 > 2 5 10 $$$$