14536583 -OEChem-05072408493D 62 64 0 1 0 0 0 0 0999 V2000 -2.4697 3.2376 0.5764 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 1.8115 -1.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 0.2273 0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -3.3433 -0.4752 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3177 -0.1498 -0.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -1.1595 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2701 -1.9404 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 1.1411 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 0.5315 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -1.1522 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 2.5323 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 1.8623 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 0.7076 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -4.0885 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 -1.0811 0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6391 1.6084 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 -0.4703 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 -0.7659 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -3.9402 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 3.4342 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 0.1682 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 2.9731 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9473 2.1590 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 1.1152 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -2.0660 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 -0.1694 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -5.5376 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 1.1464 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 1.2084 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -1.5918 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 -1.4924 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 -1.8646 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -1.9196 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 -0.2488 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -1.5285 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -0.3149 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 -1.5766 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -3.6629 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 -4.0516 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -1.5233 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3859 -1.6999 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 -0.1476 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -4.9352 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -4.0076 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -3.3470 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 4.5087 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 -0.1410 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 0.6383 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 3.6942 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3011 3.1855 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.6775 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 -2.3911 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 -2.9595 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -1.6184 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1824 -0.9673 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -6.0160 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -5.6182 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -6.1199 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9419 1.3852 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 2.0007 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 1.6825 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4160 0.7617 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 24 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 20 1 0 0 0 0 12 23 2 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 27 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 29 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 14536583 > 1 > 47 72 152 76 134 36 173 49 144 159 67 165 120 181 84 62 141 138 117 188 154 191 143 122 5 78 166 110 189 106 139 186 31 164 6 43 29 130 160 22 61 56 156 99 34 51 11 57 168 190 96 147 151 75 101 27 136 158 92 24 174 171 149 9 116 129 169 89 93 16 82 148 94 38 109 145 86 32 65 73 140 10 68 111 128 30 163 102 119 137 105 133 70 95 115 185 48 55 50 157 175 176 126 26 170 25 100 153 8 59 58 91 150 74 3 180 121 39 184 112 192 104 146 135 80 33 21 194 46 167 44 124 97 113 85 127 179 90 54 20 162 155 123 53 1 4 2 45 28 15 193 182 88 87 142 60 172 23 132 14 178 118 103 183 81 41 114 161 131 18 52 108 125 83 66 187 19 107 177 35 79 69 63 71 42 13 7 98 12 64 37 77 17 40 > 31 1 -0.2 11 0.1 12 0.1 13 -0.15 14 0.27 16 0.09 17 -0.15 18 0.3 19 0.27 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 0.54 26 -0.15 28 -0.15 3 -0.57 36 0.15 4 -0.81 40 0.15 46 0.15 49 0.15 5 -0.73 50 0.15 51 0.37 55 0.15 59 0.15 6 0.37 7 0.27 8 0.1 9 0.1 > 9.4 > 9 1 2 acceptor 1 25 hydrophobe 1 29 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 11 12 rings 6 8 11 13 16 20 22 rings 6 9 12 17 23 26 28 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 00DDCF870000002F > 104.3279 > 45.701 > 10939801 23 18410011070375790120 1100329 8 18409447028835887947 11578080 2 16841640346737860201 12788726 201 18271542921906077912 12839892 36 18194959639049201337 13140716 1 18196370540253891832 1361 2 18266181638626101834 14394314 77 18336828589316074537 14705955 166 17488734567986936040 14725015 67 17979641135022245534 14790565 3 18267583498718269681 15131766 46 15432037767033354670 15403338 16 17096923564446889834 16719943 64 18411420605110961119 16728300 4 17679286490915412987 18681886 176 18411409627527961313 19319366 153 17821725010096158418 19591789 44 18339087111527998249 20028762 73 18272931601197113423 20511986 3 18114453535756822508 20775438 99 16763630044545934807 21133410 171 17191456559817075558 21703447 108 17622440962443873448 21859007 373 17896583021194951628 22113638 7 18409167718585874796 22223350 30 18128817632865576683 229767 44 18266167354081768754 23559900 14 18341053020738490952 3004659 81 18114191817608574948 3178227 256 18336561468926454785 3383291 50 18410295821906444555 38695281 34 18337673010456789955 3882209 13 17479984902923289838 4017518 198 17988648454805317726 463206 1 18334855069412957658 5085150 59 18264759983271370049 5104073 3 18341623632966284145 6138700 20 18265059045785476766 79837 15 18340780268850473123 9953998 17 18271227401677628160 9981440 41 18336837368861308099 > 579.84 12.35 5.67 1.16 10.78 7.57 0.06 -3.38 -2.89 -3.79 0.71 1.17 0.41 -1.22 > 1199.479 > 334.1 > 2 5 10 $$$$