59986358 -OEChem-03292410083D 31 32 0 0 0 0 0 0 0999 V2000 3.6321 -0.5821 -0.0478 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 -0.9105 1.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -1.8539 -0.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 0.5005 -0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.0552 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 -0.3348 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 1.5441 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 -0.6921 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -1.1951 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 0.6748 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -0.8236 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9582 -1.6204 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 0.0456 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4838 1.9155 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 1.4126 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 3.0023 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 -2.1381 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -2.2663 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 1.0585 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -1.8933 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 -1.1162 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.4703 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 2.9893 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 2.1073 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 3.3759 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 3.5761 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 3.2011 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6719 -2.6872 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3059 -2.8143 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 -1.3149 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 -1.2842 1.6766 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 13 1 0 0 0 0 2 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 59986358 > 0.6 > 1 2 > 20 1 1.49 10 -0.15 11 -0.15 12 0.14 13 -0.01 14 -0.15 15 -0.15 16 0.14 18 0.15 19 0.15 2 -0.68 20 0.15 23 0.15 24 0.15 3 -0.65 31 0.5 4 -0.65 7 -0.14 8 -0.14 9 -0.15 > 2 > 7 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 11 13 14 15 rings 6 5 6 7 8 9 10 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039351B600000001 > 38.866 > 35.604 > 10062212 137 18189609462792140066 10616163 171 18340488846523789406 10967382 1 18051692436536945285 1100329 8 17472417647758404411 11132069 177 18268705018054038048 11543360 7 16008750259590356591 11806522 49 18335701684512361076 12032990 46 18337675325333295311 12553582 1 18270113646804512358 13140716 1 18412824681507305481 13296908 3 18271806770568425974 14178342 30 18265319613251878322 14252887 29 18202288021909580214 15042514 8 18338240336850082209 15196674 1 18411982442741277036 15475509 84 17987541311083505545 15885798 251 18338240470194353107 16945 1 18340204081649453197 17492 89 18409731733839508390 17804303 29 18343585148392174025 18186145 218 17749112132689464430 19422 9 18260547788663849602 200 152 17989197175441499823 20281475 54 18335700495033299234 20510252 161 18272652333237591128 20645477 70 18266729363410809687 20871998 184 18130786737573136101 21029758 27 18336833103657978949 21267235 1 18411428331973274550 21296965 67 18412263973431347065 21501502 16 18410298020686879324 21501925 9 18340477950180735554 221490 88 18337957890809718953 23402539 116 18272644680233747151 23463225 33 18410573964067095892 23557571 272 18129953268957032548 23559900 14 18055632807745045142 2748010 2 18340473578263114277 3091708 16 8846734904787495457 312423 11 18262533566376670780 474 4 17241900976646626244 5104073 3 18341891853704755906 54173680 148 18340208475300763669 573450 72 18189322494805342146 7364860 26 18198059394620593880 8809292 202 18334860532611260635 9709674 26 18056762031323513862 > 336.09 8.12 2.57 0.82 2.95 1.21 0.17 -4.88 0.7 -2.04 0.19 0.22 -0.27 0.21 > 710.69 > 190.9 > 2 5 10 $$$$