653603 -OEChem-04192418513D 53 55 0 0 0 0 0 0 0999 V2000 2.0987 -3.0032 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 -1.6823 -2.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8475 0.6663 0.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 1.3400 -0.4543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -1.1560 0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 1.0173 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 -1.5739 0.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 1.5179 -0.9458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 2.7992 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 0.4883 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -0.8549 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 0.8102 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 -0.6756 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -1.4260 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 0.2360 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -1.7851 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 3.4093 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 3.3594 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 0.8389 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -1.3584 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -1.9401 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 -2.2276 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 0.0189 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 -1.4067 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 -1.2461 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 2.3302 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 -0.1890 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9154 1.6932 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 3.0752 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -2.5090 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 4.4611 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 3.3998 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 2.8982 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.8094 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 4.4057 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 3.3540 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -3.0167 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -2.7616 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 -2.9688 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 -1.2586 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9821 0.4066 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -2.0299 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6464 -0.7459 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6555 -1.7941 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 0.9425 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 2.6526 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 2.7794 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 2.7302 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 -0.6683 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8142 0.4081 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 2.3235 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0268 1.2628 2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7900 2.3140 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 40 1 0 0 0 0 8 12 2 0 0 0 0 8 45 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 653603 > 0.8 > 1 18 29 23 17 27 6 16 36 14 4 8 31 22 9 3 35 33 12 28 15 24 13 2 34 5 11 25 32 21 10 7 30 26 19 20 > 31 1 -0.57 10 0.27 11 0.01 12 0.49 13 0.03 14 -0.15 15 0.5 16 0.62 19 -0.12 2 -0.57 20 0.62 21 -0.04 22 0.3 23 -0.15 24 -0.15 26 0.14 27 0.28 28 0.28 3 -0.56 30 0.15 37 0.15 4 -0.52 40 0.37 41 0.15 42 0.15 45 0.4 5 -0.23 6 -0.62 7 -0.73 8 -0.85 9 0.37 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 1 8 donor 3 4 8 12 cation 3 9 17 18 hydrophobe 6 4 10 11 12 13 14 rings 6 5 15 19 21 23 24 rings 6 5 6 10 11 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009F92300000001 > 82.2722 > 50.802 > 10190108 129 18189629258370526858 10688039 33 18040710368332920716 10906281 52 18189350106907644070 1100329 8 18049719921493470630 11089746 13 17418087745998483227 11297750 10 17480324283118506143 12107183 9 18410299099567196019 12236239 1 18060137686434100855 12422481 6 18412829075253054477 13140716 1 18412252931181432732 13257819 101 14404911254363100321 13782708 43 16588018061021999603 14251764 18 18413109485690019803 14790565 3 17687193392489931725 14849402 71 18120942960542068977 14955137 171 18338518663161778844 15042514 8 18263923245984616509 15131766 46 15121504892918654426 15196674 1 18337379488328695414 15238133 3 18262533554024330583 16110190 28 18412265043147255135 17492 89 18263632971411629354 17980427 23 18060423513145956405 18785283 64 17680712832379527605 20642791 178 18045508774441771861 20739085 24 18336553792949107596 20775438 99 11605393185002485699 21267235 1 18408882932970399182 21304253 13 18343864437278263977 21421861 104 18261667069831631898 21641784 216 18114187423930761396 21792934 111 18338498803502320024 23522609 53 18191608499533500645 23845131 108 17474389076191432145 24771293 8 18127401474916827336 2838139 119 12391522983329500355 350125 39 18411130330495171744 5028188 123 17917435388960358718 5104073 3 18338220580321975826 6009941 240 17385721336634178453 6328613 192 18201720682462354233 9709674 26 18125427623895605950 > 533.71 15.03 3.55 1.28 11.83 2.12 0.15 -2.19 -9.13 -0.24 0.48 1.66 0.51 -1.35 > 1131.172 > 295.1 > 2 5 10 $$$$