@MOLECULE DB04054 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5089 -3.2210 0.2891 F 1 noname -0.0898 2 C1 -0.2240 -2.0203 0.7011 C.2 1 noname 0.1328 3 N1 0.0573 -1.7788 2.0349 N.2 1 noname -0.2111 4 N2 -0.1961 -0.9660 -0.1774 N.2 1 noname -0.2029 5 C2 0.3622 -0.5432 2.5464 C.2 1 noname 0.0844 6 C3 0.1395 0.2767 0.2826 C.2 1 noname 0.1135 7 N3 0.5905 -0.3625 3.8544 N.3 1 noname -0.1006 8 C4 0.4245 0.5319 1.6285 C.2 1 noname 0.0117 9 N4 0.3403 1.4288 -0.3922 N.3 1 noname 0.0222 10 N5 0.7948 1.8097 1.7615 N.2 1 noname -0.2226 11 C5 0.7538 2.3353 0.5157 C.2 1 noname -0.0315 12 C6 0.1542 1.6417 -1.7736 C.3 1 noname -0.0400 13 C7 1.1128 3.7135 0.1944 C.3 1 noname 0.0760 14 C8 -1.2829 2.0999 -2.0300 C.3 1 noname -0.0372 15 C9 2.5369 3.7849 -0.1193 C.2 1 noname -0.0124 16 C10 -1.4847 2.3309 -3.5289 C.3 1 noname -0.0546 17 C11 3.1137 5.0033 -0.4582 C.2 1 noname -0.0086 18 C12 3.3160 2.6344 -0.0792 C.2 1 noname -0.0165 19 C13 -2.9218 2.7891 -3.7853 C.3 1 noname -0.0653 20 O1 2.3571 6.1207 -0.4973 O.3 1 noname -0.2783 21 C14 4.4696 5.0712 -0.7569 C.2 1 noname -0.0200 22 C15 4.6718 2.7023 -0.3779 C.2 1 noname -0.0116 23 C16 1.8191 6.2827 -1.8013 C.3 1 noname 0.0423 24 C17 5.2486 3.9208 -0.7167 C.2 1 noname -0.0225 25 O2 5.4284 1.5850 -0.3388 O.3 1 noname -0.2793 26 C18 5.4209 0.9634 -1.6156 C.3 1 noname 0.0423 27 H1 1.5382 -0.2945 4.1969 H 1 noname 0.1258 28 H2 -0.1851 -0.2945 4.4977 H 1 noname 0.1258 29 H3 0.8237 2.4623 -2.0318 H 1 noname 0.0473 30 H4 0.2868 0.6639 -2.2366 H 1 noname 0.0473 31 H5 0.5762 3.9739 -0.7179 H 1 noname 0.0396 32 H6 0.9609 4.2980 1.1018 H 1 noname 0.0396 33 H7 -1.9323 1.2708 -1.7491 H 1 noname 0.0282 34 H8 -1.3955 3.0692 -1.5443 H 1 noname 0.0282 35 H9 -0.8353 3.1601 -3.8098 H 1 noname 0.0264 36 H10 -1.3721 1.3617 -4.0147 H 1 noname 0.0264 37 H11 2.8637 1.6789 0.1866 H 1 noname 0.0654 38 H12 -3.4272 2.9503 -2.8331 H 1 noname 0.0230 39 H13 -2.9107 3.7197 -4.3528 H 1 noname 0.0230 40 H14 -3.4514 2.0239 -4.3528 H 1 noname 0.0230 41 H15 4.9219 6.0267 -1.0227 H 1 noname 0.0651 42 H16 1.6367 5.3032 -2.2434 H 1 noname 0.0535 43 H17 0.8810 6.8346 -1.7414 H 1 noname 0.0535 44 H18 2.5264 6.8346 -2.4203 H 1 noname 0.0535 45 H19 6.3118 3.9741 -0.9510 H 1 noname 0.0651 46 H20 5.4216 -0.1196 -1.4924 H 1 noname 0.0535 47 H21 4.5277 1.2664 -2.1619 H 1 noname 0.0535 48 H22 6.3076 1.2664 -2.1724 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 11 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 17 21 1 23 18 22 2 24 20 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 25 26 1 29 7 27 1 30 7 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 16 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 19 40 1 43 21 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 26 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1