56593273 -OEChem-04252400053D 56 59 0 0 0 0 0 0 0999 V2000 4.6799 2.2157 0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 3.2080 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 1.8499 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -0.4061 -0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 0.6734 -0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 -2.3745 0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 -2.2986 0.1614 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 0.0199 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -0.7395 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 1.1237 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 0.3797 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -1.0336 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 0.1621 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 -0.2610 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 0.9399 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -1.1411 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -0.9600 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 1.1388 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -2.9331 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 0.4144 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 -1.6667 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -0.2207 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 1.8524 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 1.1717 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 -0.8890 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -4.3797 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 3.2541 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 3.8248 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -5.2117 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2950 2.2867 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 0.3986 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 -0.8477 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -1.7024 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -0.8555 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 2.0350 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 1.3713 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6955 0.1136 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 1.2858 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 -1.7807 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 1.6289 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 1.0141 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -2.6815 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5939 -0.7371 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5194 -1.2982 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -4.8222 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 4.2070 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 3.1093 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 3.2895 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 4.9033 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 3.5114 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 3.6705 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 -6.2815 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 -4.8545 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2392 2.8162 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 2.9727 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 1.4298 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 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 35 1 0 0 0 0 10 36 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 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 56593273 > 1 > 2 24 6 8 16 4 28 17 26 25 27 14 21 20 1 22 18 23 13 19 10 11 5 15 12 7 9 3 > 38 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 -0.15 17 0.31 18 -0.15 19 0.65 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.18 27 0.28 28 0.28 29 -0.3 3 -0.36 30 0.28 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.84 52 0.15 53 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 19 cation 6 13 15 16 20 21 25 rings 6 14 17 18 22 23 24 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 17 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8B7900000002 > 150.7413 > 56.002 > 10165383 225 18341616950350222257 10319926 262 18340756135840264994 10411042 1 17905889537453734107 10835480 77 18272080639353637232 10940486 97 18260838141443651838 11049842 53 18118431486815719062 11405975 8 18408600383987704834 11720765 8 16764479979814112807 11796584 16 18412827997781233394 12107183 9 18335694984875206058 12236239 1 17603308154344966028 12788726 201 17755037615162798135 13402501 40 18272930501274632601 13583140 156 17988075733615907546 14068700 686 17909548703343831504 14117953 113 18187645735616439245 144659 178 17973727171192536238 14790565 3 18266177236463581875 14844126 61 18190743227090765163 15042514 8 18263368152212383043 15131766 46 15794572082132873279 15183329 4 18410571739368832720 15230672 131 18263643966712757090 15927050 60 18411979122864666759 17818456 19 18333734624024650484 17844677 252 18337394932846579344 17913733 40 18195267550367524523 19141452 34 18334011701055440478 19301679 30 18046637977332323091 19958102 18 18335976489246852726 21033648 29 18342164558021008072 21065198 57 18410291441445496998 21315764 268 18409161100152769004 21859007 373 17896308117454393837 22122407 14 16486978418148600297 23559900 14 18343018892120874538 23569943 247 16661745693353598738 25019877 29 18273498945023372391 255183 313 18270136685958790531 350125 39 18264772060887880163 4073 2 18334858368375213010 4144715 1 18266464385345109944 4214541 1 18410854378265869162 5104073 3 18334853965685204994 5283173 99 18412260615083666864 5385378 56 18122353384962841195 59755656 520 18408879616701538159 6700243 42 17551273912647436750 7226269 152 18131070394171765089 7399639 24 17479723266911767776 9981440 41 18262525780376300043 9995097 60 18343018883246051310 > 579.85 14.93 4.98 0.96 11.44 4.13 0.12 -7.43 -3.01 -5.3 -0.4 0.34 -0.19 0.45 > 1255.156 > 316.3 > 2 5 10 $$$$