17271409 -OEChem-05082404353D 55 58 0 0 0 0 0 0 0999 V2000 -2.7717 -2.6124 0.3948 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 3.4358 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 1.6055 3.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 2.9778 1.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 2.0035 -1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -2.8932 1.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 -0.2786 -0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -1.1022 -0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 -2.3591 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 -1.7876 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -2.1376 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -2.2396 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -3.0325 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 -1.1897 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -1.0037 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -1.7413 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 1.6179 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 1.1324 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -0.6880 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -3.1720 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -0.6000 -2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 -0.9643 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 1.3844 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 2.3075 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 2.7637 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 1.8404 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 2.5301 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3824 -0.6740 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 -1.7423 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 3.6324 -2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 0.8936 3.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 2.0932 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -3.5977 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -3.2871 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -0.7091 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -2.0240 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 0.0374 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -1.6582 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 -4.1271 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 0.0049 -3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 -0.6394 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 0.8633 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 2.4542 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5826 0.2646 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8961 -1.6672 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 -2.7012 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 4.1841 -3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 4.2530 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.6803 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 0.7913 4.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 -0.1210 3.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 1.4538 3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 1.1640 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 1.8713 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.5844 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 25 1 0 0 0 0 2 30 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 18 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 20 2 0 0 0 0 13 33 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 19 28 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 17271409 > 1 > 1 35 10 20 3 38 31 9 42 39 33 11 26 8 32 15 19 41 22 34 25 29 14 24 17 23 30 27 28 40 37 2 12 18 36 5 7 21 4 13 16 6 > 42 1 -0.08 11 -0.15 12 0.23 13 -0.3 14 0.44 15 -0.15 16 -0.15 17 0.09 18 0.54 19 0.44 2 -0.36 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 -0.29 29 -0.3 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.15 34 0.27 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 0.03 7 -0.42 8 -0.57 > 9 > 11 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 1 8 12 14 20 rings 5 6 9 10 11 13 rings 6 10 11 15 16 21 22 rings 6 17 23 24 25 26 27 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01078A7100000001 > 114.3997 > 55.922 > 12156800 1 16158445293510576844 12166972 35 18114463349551534734 12422481 6 17906690943331183608 133893 2 18338816601022734185 13617811 41 18040992999399730389 14931854 50 18334588927374607614 17492 54 18189341177564965567 20028762 73 16757179282545415055 20600515 1 17841980105453734617 20642791 105 17610884704262178239 20642791 239 18189071900274575254 20642791 35 18412825815589550919 20691752 17 18189599571572186529 20764821 26 17974004252138193503 20775438 99 17767091553018171543 20905425 154 18126557045121769006 22182313 1 18189873427846730597 23559900 14 18263647427532277271 238918 7 17693931204329307034 3298306 158 17837496610604991980 35225 105 17767384804678168846 469060 322 18192443977856389715 5265222 85 17548694540369528608 > 623.97 8.13 4.89 2.56 7.2 1.54 -1.58 -5.51 3.8 -2.62 -0.24 -1.19 1.81 0.41 > 1351.659 > 346.9 > 2 5 10 $$$$