60242899 -OEChem-04252405433D 53 56 0 1 0 0 0 0 0999 V2000 2.3848 -3.8810 -0.2543 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -3.3921 -0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -0.5422 0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 1.1050 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 0.1267 -1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 0.8646 0.0171 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0590 -2.6435 0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -1.4436 0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1785 0.8816 -1.4437 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2698 2.0406 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 2.0701 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 2.8156 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 -0.0789 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 1.1037 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 2.5767 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 4.0558 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 -1.4832 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 3.8318 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 4.5665 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 -2.1292 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 -2.4088 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 -3.5543 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 -1.7070 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -2.5027 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -1.7325 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -0.6803 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -3.0034 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 0.2110 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 2.0077 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 2.9255 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -0.0561 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 2.6438 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 1.6496 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 0.1515 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -0.0356 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0425 2.0228 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2707 0.2745 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 1.1775 -2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 2.0289 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 4.6159 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 4.2421 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 5.5379 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 -2.2629 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 -4.5198 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -3.5620 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 -0.0364 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -1.1401 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -3.4470 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 1.4373 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 2.5999 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 3.6305 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1790 2.3463 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9043 3.4896 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 24 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 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 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 60242899 > 1.4 > 1 87 137 151 76 130 69 97 68 138 119 61 162 46 8 148 110 56 146 41 99 73 98 80 4 26 53 104 44 120 55 161 39 121 163 156 63 92 164 142 113 10 35 37 165 25 62 154 116 166 168 27 21 90 82 36 43 86 101 18 7 152 45 109 128 52 159 67 118 147 89 158 71 153 117 114 50 145 129 70 123 54 2 31 59 48 58 66 40 88 34 103 136 144 111 122 131 83 6 127 51 141 107 30 74 160 155 115 157 13 15 49 132 139 85 65 33 57 94 93 38 11 167 126 124 84 95 19 125 106 79 64 23 91 81 133 140 17 100 112 29 96 28 42 9 134 143 5 47 135 60 3 72 16 24 20 75 22 32 149 150 108 78 102 105 14 77 12 > 36 1 -0.08 10 0.14 11 0.1 12 -0.14 13 0.55 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.28 20 0.05 21 -0.15 22 -0.01 23 0.71 24 0.44 25 0.05 26 0.24 27 -0.11 28 0.66 29 0.28 3 -0.57 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 48 0.15 5 -0.57 6 -0.84 7 -0.49 8 -0.57 9 0.37 > 9.6 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 1 8 24 25 27 rings 5 2 17 20 21 22 rings 5 6 9 10 11 12 rings 6 11 12 15 16 18 19 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03973BD300000001 > 61.7142 > 45.761 > 10670039 82 18335995237638981798 10951579 204 18266763384728119820 11059048 146 18053674568518441956 12788726 201 18334568049438724827 13627167 48 18263664930251852892 14251764 38 18194962946559180118 14363568 33 17904771320794218635 14394314 77 18338525235063544401 14674994 50 14529807326730130177 14790565 3 17907581329123619657 15347590 135 17751085914701690354 15575132 122 18335138752113615342 15961568 22 18338802337589370550 16992787 43 18410005512952100373 16994733 274 15794538779595198621 17899979 19 18118684550651785479 19611394 137 17609787756983879002 20764821 26 18339635771671980576 21049683 271 17975133450965398007 21623110 236 18335423405028677101 21716022 299 16262051574127524407 21795232 40 18042390477850725228 22907989 373 18341601569708182203 22956985 138 16745103324303467819 23559900 14 18127403446085945770 4487111 67 18411135849137835024 469060 322 18337123365715732617 4756261 7 18125754252038060865 50150288 127 16915961585740511184 6036956 94 18335141981360096005 6371009 1 17905586835919770195 6608658 132 18269832193687955142 > 582.82 13.13 6.64 1.4 26.3 1.93 -0.19 4.81 -2.74 -1.65 0.8 -1.22 1.29 -0.93 > 1244.42 > 327.2 > 2 5 10 $$$$