4021743 -OEChem-03282408213D 45 46 0 0 0 0 0 0 0999 V2000 -0.4380 1.5157 -0.1461 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 1.6776 -0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 -2.9844 -0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 -3.0574 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 1.6401 -0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -0.4770 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 0.4800 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -0.6607 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -0.1674 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 1.1825 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 2.2532 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 0.7416 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1786 0.0967 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -0.9446 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -0.1540 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -2.3838 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 0.6024 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 -0.3338 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 -0.1787 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.4156 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4146 0.7559 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7210 -0.0195 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -1.0249 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -1.4985 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 3.0014 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 2.7657 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -0.1249 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5110 1.6085 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 0.9631 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9007 0.8954 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5398 -0.8265 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1746 -0.0407 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -1.4719 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 1.2041 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 1.3053 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -0.9445 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -1.0111 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2662 -0.8935 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 -0.7607 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3728 1.4574 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3930 1.3512 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7891 -0.6031 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5718 0.6684 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8085 -0.7062 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -3.9625 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 16 1 0 0 0 0 3 45 1 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 4021743 > 0.8 > 1 28 65 59 47 46 44 68 12 16 6 73 57 19 2 78 81 43 63 17 56 15 18 33 7 61 26 66 21 36 39 45 27 5 52 23 29 75 84 13 76 8 53 77 25 55 74 4 22 41 37 80 86 82 34 48 24 62 49 30 70 20 11 58 83 35 54 72 31 85 40 67 38 51 10 32 3 79 50 42 60 71 64 69 14 9 > 18 1 -0.08 10 -0.14 11 0.46 14 -0.09 15 0.1 16 0.81 18 0.06 2 -0.56 20 0.57 3 -0.65 33 0.37 4 -0.57 45 0.5 5 -0.57 6 -0.49 7 0.28 8 0.18 9 -0.18 > 7.8 > 11 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 4 16 anion 3 7 12 13 hydrophobe 4 17 18 19 21 hydrophobe 5 1 9 10 14 15 rings 6 2 7 8 9 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 003D5DEF00000001 > 48.6634 > 55.94 > 10 15 18260546749767522160 10165383 225 18343023264302734049 10411042 1 17978508964684995255 10906281 52 18129964337499301548 11315181 36 17561366214589745496 11524674 6 17489584572158673942 12091667 2 18259985967875695240 12236239 1 17749107794798960004 12390115 104 18128548080465462577 12616971 3 17385725846476108956 12788726 201 17916866803556606360 12838862 33 18336809944878099988 13140716 1 18265345078635098657 13533116 47 17846216593335225650 13583140 156 16950275213824286633 14251764 18 18410853257564235034 14251764 46 17131832062190849316 14866123 147 18337111288553454891 15021287 119 17458348563104108340 15042514 8 18264211486162624155 15131766 46 15721950430129385550 15183329 4 18410852153747265978 15537594 2 17822284691863946458 15849732 13 17748828514371105588 15927050 60 18408884027486329962 20281389 69 18335417972485923776 20645477 56 18410290311441752268 20681677 155 18334292089695361362 21236236 1 18342174522255534983 21267235 1 18335987544540099409 21756936 100 17632303350454821107 22224240 67 18412550903712706977 23035841 295 18409728461727803136 23198884 109 16845576404606316674 23402539 116 18342170089954332573 23559900 14 18201150049092164616 23622692 88 18186522120336090220 283562 15 18269838623375296841 335352 9 18410571816208940797 3545911 37 18413951685615874948 4073 2 18187648072595008202 4214541 1 18410854391377799796 474229 33 18409450284948469511 5104073 3 18266455585210386872 559249 180 18410571821094985278 59755656 215 18341898459728622462 59755656 520 18409160026204852958 6669772 16 18201443523569808006 7226269 152 18131634465285990328 > 428.14 17.76 2.3 0.79 39.1 1.66 -0.22 -4.47 -1.39 -2.22 0.15 -0.78 -0.06 -0.22 > 872.465 > 250.2 > 2 5 10 $$$$