68352973 -OEChem-04232414453D 39 41 0 1 0 0 0 0 0999 V2000 -2.8677 -1.6132 0.0086 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 -0.4518 -0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 1.7480 0.7133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 0.9577 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 0.4757 0.4912 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5348 -0.4464 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 0.7658 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 -0.7861 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -0.3790 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -0.2324 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 -0.1569 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -1.4705 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 0.7858 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -1.3972 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 0.8589 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -0.7007 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 0.6622 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -1.1580 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0757 1.5984 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6826 -0.2106 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3984 1.1502 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 -0.0327 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9915 -1.3870 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 0.0132 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 1.4348 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 1.2640 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8469 -1.2081 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4008 -1.5270 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5658 0.0935 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 1.5884 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 2.3438 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 -2.3778 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 1.6473 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -2.2715 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 1.7739 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8856 -2.2190 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 2.6639 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7162 -0.5434 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2098 1.8725 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 11 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 68352973 > 0.8 > 1 14 12 4 7 23 16 26 17 10 21 25 5 15 13 24 8 11 2 18 9 19 22 20 3 6 27 > 29 1 -0.08 10 0.05 11 0.33 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 3 -0.99 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.27 7 0.28 9 0.08 > 5 > 8 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 8 hydrophobe 5 1 4 11 16 17 rings 6 16 17 18 19 20 21 rings 6 9 10 12 13 14 15 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0412FBCD00000001 > 50.3835 > 40.667 > 10 15 18259705626875865544 10050765 1 18048032970124555620 10299344 5 17967253088083276898 10411042 1 17978511159935535755 11315181 36 18202849863856027777 11524674 6 17489868249805085838 11719270 70 17917711271700518878 12091667 2 18272651251559921039 12166972 35 18260551143071017324 12236239 1 18410573993767915447 12616971 3 16950287346516373022 12838862 33 18262783130511321653 13073987 5 18262238824947466435 13533116 47 14045470999570586302 13968360 50 16056884594285307110 14251764 18 18114180835097331506 14251764 46 18411138030326814190 14849402 71 18264775535142987220 14933364 13 18413389843547764224 15048467 5 18342737420563483377 15196674 1 18336548223073123047 15461852 350 17988634217151384309 18681886 176 18412258471530729419 20281389 69 18408602565514911312 21033648 29 18129649933229586936 21130935 74 18408885131250136122 21150785 3 16702296858880278549 21267235 1 18334583468792816163 21315763 28 18412825802176680092 21641784 216 15123246449974022512 220451 1 16370723747193823898 22224240 67 18187080671916076098 23035841 295 18260547818707710090 23402539 116 18343298193000043431 23536379 177 18343302561308934730 23559900 14 18272646865775754897 23622692 88 15791734117972519802 2916195 48 18342735247378739904 300161 21 18333446517992954879 335352 9 18334860532690271838 34797466 226 17417819469366706412 3545911 37 18411138030479950911 4073 2 18114749342992018642 4325135 7 18410292514992083895 4463277 17 18410855464428410348 465052 167 11746932080101444912 5104073 3 18261679160585985387 5758199 1 18187085057162016482 59755656 215 18409453553360943006 59755656 520 17894346700321750170 67856867 119 18261958573783695381 8209 1 18408041805672732822 > 420.19 20.42 1.58 0.7 18.12 0 0 -2.57 -2.03 -0.6 -0.12 0.28 -0.04 0.31 > 892.136 > 236.1 > 2 5 10 $$$$