59444391 -OEChem-12282220053D 56 58 0 1 0 0 0 0 0999 V2000 -1.1221 2.3018 -0.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -2.3666 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -2.6692 1.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -2.7217 -1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 1.0098 -0.1924 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3890 -0.1994 0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4187 2.3340 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 0.9727 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 -1.5069 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -0.0784 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 1.1480 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 -1.5082 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 3.6067 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 2.4899 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2534 -0.3839 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -1.1729 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 1.2579 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 0.1553 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -1.0586 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 -2.8372 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 0.3109 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 0.4615 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -2.2077 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 0.6864 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 0.8569 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9953 1.1189 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 0.9022 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -0.2042 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 1.6850 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 1.2732 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.3525 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -1.7065 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 3.5429 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0841 3.7671 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 4.4915 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 2.5561 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 1.7012 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 3.4158 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 -0.4270 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 2.2166 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -3.2638 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3249 -2.7578 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -3.5345 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 -0.5113 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 1.2014 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 -0.4274 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 1.3066 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2176 -3.0531 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 1.5791 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9892 -0.1637 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -0.0445 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 1.6922 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -3.4403 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 2.0339 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6280 1.2361 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3907 0.2879 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 23 1 0 0 0 0 3 53 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 59444391 > 0.8 > 1 14 13 10 11 15 9 7 3 5 4 2 8 6 12 > 23 1 -0.36 10 -0.14 11 0.08 12 -0.28 15 -0.29 16 0.08 17 -0.15 18 -0.14 19 0.09 2 -0.53 20 0.14 21 0.14 23 0.63 3 -0.65 39 0.15 4 -0.57 40 0.15 48 0.45 53 0.5 6 0.14 7 0.28 8 0.14 9 0.14 > 5.8 > 11 1 1 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 3 7 13 14 hydrophobe 4 21 22 24 25 hydrophobe 6 1 5 6 7 10 11 rings 6 10 11 16 17 18 19 rings 6 5 6 8 9 12 15 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 13 > 038B0CA700000001 > 76.9174 > 55.923 > 10050765 1 18266457612076377110 10411042 1 17977666734382716739 10906281 52 18115609139303621356 1100329 8 18120094141364170246 11578080 2 18199462173783633137 12236239 1 17676204702041733348 12390115 104 18270692982696490552 12403260 363 18261395589328078396 12788726 201 18408317796393256651 12838862 33 18337098017736947597 13140716 1 18047476908961196914 13631057 29 18341611551085324141 13862211 1 18262799695403662214 13914758 101 16443331057868753076 14251764 18 18113334250489616100 14466204 15 18410290303464228248 14787075 74 18340208599691207021 15196674 1 18264493892872509229 16087824 20 18410575056128674789 17349148 13 17894635871968863244 17492 89 18338239250234555359 17980427 23 17822300093310955492 18603816 31 13407064972849008352 20511986 3 18042113285298792189 20691752 17 17168718409929182470 21033648 144 18266173920633129620 21236236 1 18411418419088489508 21267235 1 18337965596682791487 22393880 68 18193849149648645014 23402539 116 18409727408553551991 23559900 14 17910674259474481566 283562 15 18410012139505947483 34934 24 18409446960559315047 350125 39 18339361976260520132 392239 28 18343027721708927080 469060 322 18337967756497726841 5104073 3 18191595150727321321 57527585 103 17315386788632763051 59554788 281 17386013862139950394 9709674 26 18335714818501694903 9981440 41 18260834799732534498 > 511.59 13.93 3.44 0.96 22.19 0.14 0.13 1.34 2.44 -3.32 0.14 0.42 0.16 0.08 > 1084.215 > 285.1 > 2 5 10 $$$$