57611439 -OEChem-05092405323D 52 53 0 0 0 0 0 0 0999 V2000 -5.0313 1.3602 1.2007 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 0.1948 0.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 1.0748 2.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 2.6482 0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 -1.7064 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -0.5645 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 -1.9675 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -0.3618 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -3.0950 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1473 0.7544 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -3.3413 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 0.9779 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -2.1677 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 2.1021 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 -1.1977 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -0.0976 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 0.0202 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -2.0517 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 -0.9655 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 1.1203 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6428 2.3107 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 0.8882 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 2.0904 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 1.9745 -2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 -2.6255 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -1.4767 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -0.7875 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.3613 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -2.2074 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 -1.0314 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9047 -1.2957 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 -0.1170 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -2.8581 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -4.0214 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 0.5001 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 1.6851 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -4.2167 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -3.6144 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2638 1.2103 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 0.0470 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 3.0392 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5145 1.8821 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -1.2983 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -2.8048 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -0.9726 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4834 2.5691 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2042 3.1241 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2552 1.4044 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 0.8181 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 2.9505 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 2.7292 -2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 -0.7332 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 20 1 0 0 0 0 2 52 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 57611439 > 1 > 4 114 144 31 103 187 64 15 139 62 142 127 99 190 149 75 172 35 141 189 152 123 170 56 91 86 146 174 9 47 165 175 50 46 87 39 25 167 63 183 55 23 156 42 128 138 178 3 6 109 17 177 94 26 171 163 92 38 93 52 7 77 186 184 122 150 185 70 179 33 173 182 29 166 61 162 30 8 188 129 11 161 137 136 157 168 74 153 48 12 133 73 169 164 154 5 117 124 110 180 45 76 176 28 121 65 78 126 36 148 51 90 98 49 120 160 14 107 191 130 69 43 24 10 19 101 151 71 34 84 140 118 104 143 68 72 54 155 106 132 79 40 158 108 85 22 97 57 96 59 112 119 100 102 32 37 145 41 134 20 13 181 89 88 147 105 21 44 58 80 159 16 83 53 18 66 81 115 1 113 125 27 131 67 60 116 2 135 111 95 82 > 20 1 1.49 11 0.14 13 -0.14 15 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.01 22 -0.15 23 -0.15 24 -0.15 3 -0.65 4 -0.65 43 0.15 44 0.15 45 0.15 49 0.15 50 0.15 51 0.15 52 0.5 > 10 > 7 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 13 15 16 17 18 19 rings 6 16 17 20 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036F14AF00000004 > 37.7892 > 35.604 > 10 15 17894348874244380472 10319926 262 16734676243056577890 10369192 42 18202570595981213638 10730089 88 12175322679513397059 10930396 42 17022900173037007817 11135609 201 18410570686870145970 11273773 42 18202275909816618621 12760667 363 9439400241848351535 12895837 130 18130787910415647476 13782708 43 11025784389913432892 13828863 39 18270964544698446727 13885169 86 18410016559159332548 14150022 121 18264492947769285987 14251764 75 18411699855579436018 14765038 42 18342179951537230660 14950920 106 15719400576728211470 15131766 46 18200304408591511049 15183329 4 14189582940709454540 15510800 12 9871458812735808636 15519825 34 15936701457492662368 15530120 55 14906748277276332424 16110190 28 18113621222592267956 16126227 98 18412829109676148370 18393751 57 18113344115222991067 20691028 202 18342174492797458080 21307412 95 11239989049791325989 21401589 2 18333728005332815370 270888 7 18341613694400780914 392239 28 16081667637361135977 4756326 101 16082748372072344599 50009960 94 16518534488798904467 5104073 3 17387691604855759266 5252454 2 18340194224641740074 56638632 10 18413385428200727333 5718773 13 8214138543425261448 57724786 102 18198340659249447514 58260988 647 9294698993396541949 636775 72 18122618629975909304 6431902 208 9583528637792648220 7808743 9 18335695066363922858 9980921 52 8067443931031289773 > 480.15 21.23 3.56 1.65 61.92 1.52 0.18 -23.9 -8.01 0.12 0.07 -3.01 -0.95 0.38 > 971.959 > 280.4 > 2 5 10 $$$$