58006175 -OEChem-05082414423D 59 61 0 0 0 0 0 0 0999 V2000 5.1223 4.0943 -0.1784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 1.8587 -1.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 -3.2190 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -3.2468 -0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 1.5967 0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 -1.3040 1.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 1.6818 0.8745 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 2.7673 0.3637 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 1.5023 -0.3011 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 0.3065 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 1.3691 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 2.6214 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 -0.9761 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 2.8781 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 0.6113 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -1.9543 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 1.6032 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 0.3573 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0279 -0.3669 -2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 -1.6496 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 0.3580 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 -1.1204 2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 -1.8200 2.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -0.8452 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -2.0583 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 -0.8701 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 -2.0704 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 2.6447 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 2.0798 -3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -3.1152 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 -3.7141 -1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 2.2959 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 1.1249 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 2.3047 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 3.5599 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 1.8892 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 3.6749 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 3.2286 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 0.9726 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 -2.9575 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 -0.2048 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7022 -2.4120 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -0.9540 3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1879 -2.0086 3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2233 -0.2559 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -2.1138 3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.0684 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 -2.7076 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -0.7974 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 -0.8990 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 3.1224 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8037 1.9624 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 1.4588 -3.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -2.7008 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -2.5666 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 -4.1330 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -4.6628 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 -2.9976 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -3.8836 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 17 2 0 0 0 0 8 28 1 0 0 0 0 9 21 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 58006175 > 1 > 2 7 25 67 103 149 41 9 124 152 56 127 76 128 115 133 134 104 159 29 12 30 49 65 136 84 145 78 113 89 52 63 154 4 43 53 99 58 48 60 153 106 22 42 68 69 111 131 47 107 13 86 120 118 143 156 82 74 51 57 1 27 50 77 72 6 40 61 18 95 26 75 83 17 73 144 11 59 155 130 21 135 108 87 71 15 33 80 38 14 138 151 112 157 97 16 109 122 125 141 139 116 150 34 162 158 160 137 146 114 10 121 62 142 44 102 148 39 132 64 3 70 79 37 94 96 140 8 117 20 105 91 35 90 5 36 110 93 46 66 32 28 31 100 54 23 45 88 101 123 55 147 92 119 24 129 19 126 81 161 98 85 > 37 1 -0.18 10 -0.14 11 0.41 12 0.27 13 0.1 14 0.37 15 0.08 16 -0.15 17 0.41 19 -0.15 2 -0.36 20 -0.15 21 0.31 22 0.37 23 0.37 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.8 29 0.28 3 -0.36 30 0.28 31 0.28 36 0.36 39 0.4 4 -0.36 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.9 50 0.15 6 -0.84 7 -0.87 8 -0.62 9 -0.62 > 10 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 7 donor 3 7 8 17 cation 3 8 9 28 cation 6 10 13 15 16 19 20 rings 6 18 21 24 25 26 27 rings 6 8 9 17 18 21 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03751A9F00000002 > 141.3693 > 61.075 > 10928967 22 17418087749924198901 11135926 11 18341619273510960208 11136131 41 18337100272768942802 11315621 136 18412543189455616398 11434127 23 17676761093311016517 12596602 18 16414920880077050633 13383661 66 16542397382709300903 13402501 40 18189906494488725883 13911987 19 18050015681379264880 14251757 17 18186519912664852009 14347329 18 16878517743068717230 15537594 2 18059867202579153889 16989378 47 17845107198981986372 19315092 285 16270770447784231081 19319366 153 18057034921172556076 21033648 144 18265059213321564498 21033650 10 16515693203785273705 22393880 68 18041273275325982673 235170 7 18040427819788757949 23559900 14 18337947887994495200 23572383 38 18334286595751765952 314194 84 18272655696234361928 3882209 13 17613411373773233754 46194498 28 17605567745546038585 463206 1 17905340532968212816 508706 21 17676486129779020231 > 597.32 14.71 4.93 2.14 2.42 0.17 -0.32 1.15 -5.61 -7.4 -0.71 4.7 0.24 3.17 > 1256.832 > 339.8 > 2 5 10 $$$$