59444401 -OEChem-12282223293D 57 59 0 1 0 0 0 0 0999 V2000 -0.9163 -1.5823 -0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -1.8521 1.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 2.9684 1.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -2.6788 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -1.7771 -2.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 0.3236 0.6677 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0013 -1.2107 0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2718 -2.0348 0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0523 0.7677 -0.5324 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0079 -1.5577 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -0.0654 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 0.6539 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -0.4788 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 -3.5323 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 2.2229 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 1.8545 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -0.4573 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 0.7492 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 3.0950 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 1.8956 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 2.7149 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 0.8516 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -1.6593 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 0.2836 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 0.4667 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7439 -0.0871 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2013 0.1263 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 0.7143 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -1.4421 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 0.6099 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 -2.1027 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -1.7634 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8665 0.2217 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 0.1150 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 -4.1119 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 -3.7645 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 -3.8896 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 -2.1828 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 3.0444 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 2.7708 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 4.1455 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 2.8274 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 3.7696 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4665 2.0883 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 0.3820 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 1.9078 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 3.7018 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -0.7830 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 0.7779 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 -0.0414 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0077 1.5327 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 -3.4837 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 -1.1587 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.4036 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4256 1.1918 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8568 -0.2782 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4407 -0.3772 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 16 1 0 0 0 0 3 47 1 0 0 0 0 4 23 1 0 0 0 0 4 52 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 59444401 > 0.8 > 1 12 20 29 17 38 23 10 36 35 27 42 33 37 25 11 32 14 2 40 41 28 13 7 30 34 9 4 24 8 3 15 21 39 22 31 6 19 18 5 16 26 > 26 1 -0.36 12 -0.14 13 0.08 15 -0.28 16 0.08 17 0.09 18 -0.14 19 0.14 2 -0.68 20 -0.15 21 -0.3 22 0.14 23 0.63 3 -0.53 38 0.4 4 -0.65 42 0.15 43 0.15 44 0.15 47 0.45 5 -0.57 52 0.5 6 0.14 7 0.28 8 0.28 9 0.14 > 7 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 4 22 24 25 26 hydrophobe 5 1 6 7 12 13 rings 6 12 13 16 17 18 20 rings 6 6 7 8 9 10 11 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 12 > 038B0CB100000001 > 76.5022 > 61.253 > 10165383 225 18263640672356718765 10319926 262 18339626920245316720 10411042 1 18120936376436345075 10675989 125 17401763025920023765 10906281 52 18057608672330228136 11315181 36 18040997371491664560 12236239 1 17968097556268965636 12403259 226 18124311872563758881 12403260 363 18263925599816384460 12596602 18 18260823822629315744 13009979 54 17677339444937916749 13140716 1 17908993453955827955 13782708 43 17417545622969209014 13862211 1 18270399516049659782 14466204 15 18408880725061712576 14790565 3 17621609315295408377 15021287 119 16805325487875563612 16945 1 18198347449734459363 17980427 23 18114470019640780396 18927931 339 18410296946886877271 19489759 90 18334289873064935880 21236236 1 18410571790608117060 21279426 13 18268431244428521142 22182313 1 18130525053943096502 23402539 116 18410851062609424884 23557571 272 18343025479783061524 23559900 14 18338507663962225712 2748010 2 18343029860960965831 335352 9 18410007771708765365 3380486 145 18341067258601803409 34934 24 18270679762174872956 350125 39 18338805635802610665 4409770 3 18335693949545312429 5104073 3 18340775827854211370 5283173 99 18337108939147646132 559249 180 18260261941468473602 59554788 191 18409167748946473788 59755656 215 18412543201971298607 7226269 152 18340763741737489144 9709674 26 18341900653607454695 9981440 41 18408043987627441682 > 526.3 12.98 3.46 1.19 29.34 0.13 0.22 -0.07 -2.34 -5.07 0 -0.21 0.06 1.12 > 1119.101 > 294.5 > 2 5 10 $$$$