7059500 -OEChem-04262400383D 44 46 0 1 0 0 0 0 0999 V2000 1.2874 0.9650 -0.7502 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -2.5631 1.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 0.9869 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 0.3512 -1.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -1.1929 -1.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 -1.5864 1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -2.8099 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -1.0077 -0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 -1.5043 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -0.7443 -1.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5808 1.2445 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 0.1190 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0405 -1.8689 -0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2414 -1.9747 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 2.6594 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 1.1454 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 0.4866 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -1.1929 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -0.8516 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0258 0.5774 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 -1.8508 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 1.5967 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 0.8133 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 2.9072 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 2.1239 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 3.1709 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -0.9329 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -0.1903 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -2.7709 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 2.8467 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 2.8321 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 3.4208 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 1.9086 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.1700 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 1.3015 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -1.4799 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -0.9336 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5797 1.2314 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 1.4005 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 0.0172 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 3.7225 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 2.3300 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 -2.2415 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 4.1915 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 M END > 7059500 > 0.8 > 1 20 21 19 3 37 36 39 5 28 34 32 25 29 15 23 31 26 22 11 14 33 16 17 35 2 38 30 4 6 27 7 13 8 24 9 18 12 10 > 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 > 6.8 > 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 006BB82C00000001 > 70.6588 > 66.332 > 10366900 7 18263083373846535979 10498660 4 18411418405839740105 10616163 171 18412544314494707969 10646746 165 18341895186277688420 10759866 29 18335987454709614328 11370993 70 18340198609766282929 12107183 9 17829601760582956274 12107698 1 18338233881139410522 12403259 415 18201719604172576168 12596602 18 16660931096517473649 12633257 1 18047748200617908691 12788726 201 18338225059910431767 13140716 1 18117275861229132395 13224815 77 18342739624192806075 13583140 156 18410007741327405071 14223421 5 18413392051034347335 14251751 93 18343587364700644492 14251757 17 17774179915413106644 14466204 15 18411131446959971704 14739800 52 18341032052870883864 14790565 3 18262523710302894188 15238133 3 18123463887184729864 1601671 61 18409167684764362412 17492 89 18409167680222215891 18608769 82 18411141359680894817 21033648 144 18189890929484962629 21033648 29 18059565901716861537 21279426 13 18270127812445099902 21864079 5 18271232898243957148 221357 26 18202569513664798228 22393880 68 18413110550293081700 22749437 52 18340483374846256329 23227448 37 18412260606577972325 23557571 272 18340773727662519991 23559900 14 18055351332040795270 27425 322 17313680234917856465 3052486 1 18335422378853259804 350125 39 18411707603531314657 392239 28 18190192371617329171 46194498 28 17844543286681642020 469060 322 18116170998641500025 5081480 168 16985501281012770828 5104073 3 18187365376602763754 5895379 119 17628914534900294168 7097593 13 17973151842806329627 9709674 26 18271807865732228589 > 493.74 10.7 3.4 1.33 2.34 0.44 0.05 3.38 -0.94 -2.88 0.49 0.39 -0.02 0.32 > 1042.787 > 278.1 > 2 5 10 $$$$