70484901 -OEChem-05042402183D 61 61 0 1 0 0 0 0 0999 V2000 5.8692 -0.6388 0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 0.2742 -1.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 -2.0736 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 -2.4604 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3383 -0.6086 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -2.3131 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 0.3824 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -2.7669 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 1.8456 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -2.6447 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3893 2.3775 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -3.1044 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 2.3655 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -2.9560 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 1.4384 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 0.0652 -0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1672 1.5004 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 1.6761 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 1.6147 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 1.8793 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 1.1787 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 1.9365 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 1.2359 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 -0.1341 -2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6202 -0.0697 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 -2.3037 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4248 -2.7112 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -1.8952 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 -3.5123 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 -0.4155 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3817 -0.4574 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -1.2643 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -2.8815 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 0.2680 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 0.1523 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -3.8102 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -2.1712 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 2.4704 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2968 1.9682 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 -3.2483 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 -1.6053 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 1.8232 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 3.4165 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -4.1517 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -2.5108 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 2.9727 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -1.9225 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -3.5936 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 -3.2490 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 2.2266 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 1.7022 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 -0.7464 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 1.1031 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 2.1313 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 0.8787 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 2.2170 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 0.9809 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 0.6837 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 -0.1937 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -1.0657 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 -0.7297 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 61 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 18 2 3 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 52 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 70484901 > 1.6 > 1 16 28 31 61 56 27 51 45 10 4 34 6 26 20 64 17 18 57 41 55 11 58 8 14 40 60 24 50 29 53 33 23 54 38 44 13 52 9 48 47 43 21 35 39 3 59 2 49 7 62 32 30 46 5 63 42 12 22 37 36 19 25 15 > 21 1 -0.65 11 0.14 13 -0.29 15 0.14 16 0.06 17 -0.14 18 -0.18 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.66 46 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 61 0.5 > 14 > 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 24 hydrophobe 3 1 2 25 anion 6 17 19 20 21 22 23 rings > 25 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 043383A500000001 > 29.0186 > 30.505 > 10670039 82 18336259128650310727 11186622 123 18411975871536746887 11513181 2 17987794099625811231 11796584 16 18202003183799481557 11828532 37 17977947114469970983 12035759 4 18409729577501694803 12498461 61 18263634084493851338 12788726 201 18196389210798520012 13941206 138 18040996250152221283 14117953 113 17042036867885834343 14251740 79 18341055194017485193 14251751 18 18272091629520533892 14251757 17 18202014213343790511 14251757 5 17975705200952692669 14289585 56 17385433306741062845 14464042 87 18410007750134241194 14617045 38 18411139122171680017 14931854 50 18340478990032391783 15183329 4 18408884061618175431 15351339 4 18409722941930599739 15790856 291 18267592475216931758 16067690 210 15069999223855699855 17093844 170 18267018539231824010 17138139 8 18200860846809762303 17627616 140 18263646152106942083 21054139 6 18409448085550687100 21279426 13 18413390916820291638 22393880 68 18341890792695027561 23559900 14 18200868586346799833 3052486 1 18335700563489051502 338550 245 18334577931994305438 463206 1 18336832970123706552 5085150 59 18271799104004738918 59755656 215 18410569613814013711 6437827 68 18412825763501141855 9862886 166 18272090517308704964 > 502.75 13.27 4.06 1.37 4.39 2.72 0.06 -0.23 4.24 -3.07 -0.65 0.97 -0.09 -0.94 > 983.59 > 301.5 > 2 5 10 $$$$