6249 -OEChem-03112017143D 43 45 0 1 0 0 0 0 0999 V2000 -0.5402 0.6609 1.0826 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -2.1944 -1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 1.6026 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 -0.5119 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -2.0152 1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -0.8786 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -1.7828 -0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 -2.1792 0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -0.9926 1.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1535 1.4644 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 0.4391 -0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6744 -2.0731 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8408 -1.8263 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 1.7308 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 2.7834 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 0.4262 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 -1.7785 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 -1.4271 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3056 0.0677 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 0.8483 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 0.6182 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 2.2249 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 1.9949 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 2.7983 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -1.3276 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 0.5810 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -3.0788 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 0.8051 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 2.3598 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 2.2624 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 3.4790 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 2.6302 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 3.2850 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -1.5698 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -1.7709 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 1.6146 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 -2.0218 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 -3.1784 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 0.4121 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 0.0230 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 2.8506 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 2.4423 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 3.8704 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 6249 > 0.8 > 5 29 23 19 28 6 25 12 20 3 2 16 26 13 1 27 22 18 24 8 17 10 9 30 7 15 21 4 14 11 > 31 1 -0.45 10 0.23 11 0.36 12 0.28 13 0.58 16 0.66 17 0.57 18 0.47 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 34 0.37 36 0.5 37 0.36 38 0.36 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.59 7 -0.65 8 -0.99 9 0.44 > 5.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 1 8 donor 3 10 14 15 hydrophobe 3 3 4 16 anion 6 19 20 21 22 23 24 rings 7 1 6 9 10 11 12 13 rings > 24 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0000186900000005 > 65.7104 > 55.876 > 10366900 7 16878798092737037922 10498660 4 18271529817986510484 10673678 19 18195519291454852525 11370993 70 18408882962349355132 11640471 11 18410860975135299146 12403260 363 18339358548417039032 12788726 201 17346888827476384865 13224815 77 18337400430109299824 13583140 156 17750244603685527195 13617811 41 18339629149339240889 14251764 38 18188771622174272653 14787075 74 18335986480090207059 14790565 3 18200884963832241265 17492 89 18412265055943434830 20715895 44 18264197011969881981 21033648 29 16950562134566321581 21623110 236 18411989065823908537 21864079 5 18336549421136701670 22149856 69 18271536355755209731 22749437 52 18335985371661278460 23227448 37 18409165554001563343 235170 7 16271379637403358844 23557571 272 17916585500135967734 23559900 14 18343299237115251274 345986 75 16737465653334232114 4340502 62 17458348554941383195 469060 322 17901971942498527121 474 4 18114464543472730410 5048184 11 18336558204266194612 526903 126 18338801237739944136 5895379 119 17844819087995952928 6034566 193 17463153553292641332 6328613 192 18188498007995054780 9981440 41 18048875492748290010 > 459.34 9.38 3.29 1.38 0.3 0.3 -0.08 3.75 0.9 -1.4 0.19 0.23 0.07 -1.14 > 967.077 > 260.6 > 2 5 10 $$$$