20849244 -OEChem-04262408333D 51 51 0 1 0 0 0 0 0999 V2000 2.8440 -3.3743 -0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9371 -0.2968 0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 -2.1140 0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 0.3495 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 -0.8248 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -2.1714 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 0.1663 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 -2.2606 -0.6200 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8509 -1.0092 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 1.6350 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0351 0.4297 2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 1.3289 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -1.2112 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 1.2521 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 2.3732 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 3.7561 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 2.2469 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 1.0380 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 1.0518 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 -0.1058 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 -1.4622 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 0.1170 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7311 -0.9139 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 -0.8013 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -0.7198 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 -2.3496 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 -2.9773 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 -2.4646 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 2.5446 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3872 1.6910 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 1.6619 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.4395 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 1.3213 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 0.4831 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 2.2838 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -1.9006 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -0.2990 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -1.6546 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -4.1670 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 0.2893 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 4.5326 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 3.8197 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 4.0096 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 3.1574 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.0978 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 2.0152 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -1.6586 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 -2.3049 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -1.5029 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 1.1354 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6755 -0.9335 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 39 1 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 M END > 20849244 > 0.8 > 31 30 6 40 53 3 23 9 33 37 47 34 42 39 26 8 4 36 27 2 44 57 1 28 32 51 38 17 16 55 5 29 52 20 7 12 35 56 49 14 21 10 50 24 15 43 22 48 11 19 41 25 54 13 46 45 18 > 27 1 -0.68 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 0.14 22 -0.14 23 0.71 3 -0.57 35 0.15 39 0.4 4 0.14 40 0.15 44 0.15 45 0.15 46 0.15 50 0.15 51 0.5 7 -0.14 8 0.42 9 -0.28 > 5.8 > 9 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 23 anion 3 4 10 11 hydrophobe 6 4 5 6 7 8 9 rings > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 013E225C0000001F > 59.5484 > 45.727 > 10165383 225 18130783530177513392 11828532 37 17677341653153033251 11963148 33 18408315597244075594 12107183 9 18269006297874576529 12166972 35 17530686489409311854 12596602 18 16128370532154696387 12623949 98 17916595224137098958 13402501 40 18409449189410309035 13533116 47 18202846556546502585 13685833 64 18334860537196391265 13955234 65 18125444361251971673 14251740 57 18201446826583735358 14251751 18 18113899360336912149 14341114 328 15769770273379470897 1454969 45 18337394941600460308 146900 427 17632007641772323432 14790565 3 17689437505034811060 15183329 4 13912323460902815303 15250474 111 18056755662472680527 15352361 1 18409168792390950117 15927050 60 17549261884259012724 16992610 120 18122914390146384420 17492 89 18193837038178557806 1768 124 18271806856668621807 1813 80 17821733823052545037 18335252 114 9078847246633474881 1979834 28 17775295958238246759 20261772 1 18131624587166742326 20403669 9 18409452475165434831 20567600 70 18335139851292647825 21197605 99 18341332287848635014 21315764 119 15502365721885248755 21585482 310 18114474435099314371 21623969 137 18344146990475979479 22224240 67 18130499851301960448 23424784 1240 18270966717556734150 23559900 14 18336823217208136241 3004659 81 17967254204015248709 314194 84 18341609356246604053 3421961 26 18411419552849540533 46194498 28 17458345290339146069 465052 167 18411698781768897372 5104073 3 18129941157049154680 5718773 13 18189330170070857282 > 455.72 17.11 3.34 1.09 31.28 0.66 -0.19 -9.67 -4.69 -1.98 0.65 -1.31 -0.13 0.96 > 920.151 > 266.3 > 2 5 10 $$$$