@MOLECULE DB07519 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 6.5346 4.3457 -2.0709 O.2 1 noname -0.2881 2 C1 6.2786 4.1503 -0.8631 C.2 1 noname 0.0780 3 N1 5.6729 5.1307 0.0276 N.3 1 noname 0.0427 4 C2 6.5669 2.8020 -0.0849 C.3 1 noname 0.0470 5 C3 5.2669 4.8903 1.2753 C.2 1 noname -0.0961 6 C4 5.5018 6.4392 -0.4689 C.3 1 noname 0.0017 7 C5 5.4313 2.5018 0.9584 C.3 1 noname 0.0695 8 N2 5.1932 3.6720 1.7188 N.2 1 noname -0.2504 9 N3 4.9407 5.8890 2.0578 N.3 1 noname -0.1265 10 C6 4.0513 2.1674 0.3018 C.3 1 noname -0.0234 11 C7 5.7870 1.3167 1.8832 C.3 1 noname -0.0391 12 C8 4.0382 1.1376 -0.8739 C.3 1 noname 0.0073 13 C9 2.7747 1.2290 -1.6041 C.2 1 noname -0.0531 14 C10 1.5774 0.8078 -0.9662 C.2 1 noname -0.0500 15 C11 2.7471 1.7011 -2.9394 C.2 1 noname -0.0628 16 C12 0.3100 0.8538 -1.6341 C.2 1 noname -0.0420 17 C13 1.5277 1.7683 -3.6791 C.2 1 noname -0.0588 18 C14 -0.9077 0.4104 -0.9345 C.2 1 noname -0.0315 19 C15 0.3519 1.3406 -2.9990 C.2 1 noname -0.0543 20 C16 -2.1741 0.3651 -1.6322 C.2 1 noname -0.0181 21 C17 -0.9124 -0.0109 0.4619 C.2 1 noname -0.0595 22 C18 -3.3806 -0.0740 -1.0045 C.2 1 noname 0.0034 23 C19 -2.0978 -0.4571 1.1238 C.2 1 noname -0.0481 24 O2 -4.5479 -0.1065 -1.6819 O.3 1 noname -0.2769 25 C20 -3.3095 -0.4780 0.3665 C.2 1 noname -0.0306 26 C21 -5.2148 1.1385 -1.5358 C.3 1 noname 0.0423 27 H1 6.5243 2.0012 -0.8230 H 1 noname 0.0386 28 H2 7.4776 2.9639 0.4918 H 1 noname 0.0386 29 H3 5.4109 7.1353 0.3650 H 1 noname 0.0404 30 H4 6.3637 6.7123 -1.0778 H 1 noname 0.0404 31 H5 4.5988 6.4817 -1.0778 H 1 noname 0.0404 32 H6 5.6464 6.5456 2.3594 H 1 noname 0.1268 33 H7 3.9835 6.0025 2.3594 H 1 noname 0.1268 34 H8 3.4679 1.6983 1.0939 H 1 noname 0.0294 35 H9 3.7147 3.1049 -0.1409 H 1 noname 0.0294 36 H10 5.6938 1.6273 2.9238 H 1 noname 0.0255 37 H11 5.1066 0.4875 1.6891 H 1 noname 0.0255 38 H12 6.8115 0.9992 1.6891 H 1 noname 0.0255 39 H13 4.8081 1.4345 -1.5861 H 1 noname 0.0317 40 H14 4.0526 0.1372 -0.4413 H 1 noname 0.0317 41 H15 1.6324 0.4411 0.0588 H 1 noname 0.0632 42 H16 3.6800 2.0180 -3.4056 H 1 noname 0.0625 43 H17 1.4961 2.1269 -4.7079 H 1 noname 0.0622 44 H18 -0.5801 1.3893 -3.5621 H 1 noname 0.0629 45 H19 -2.2212 0.6752 -2.6760 H 1 noname 0.0656 46 H20 0.0130 0.0086 1.0376 H 1 noname 0.0629 47 H21 -2.0786 -0.7699 2.1677 H 1 noname 0.0623 48 H22 -4.2215 -0.8178 0.8572 H 1 noname 0.0650 49 H23 -5.3355 1.3639 -0.4762 H 1 noname 0.0535 50 H24 -4.6259 1.9240 -2.0095 H 1 noname 0.0535 51 H25 -6.1950 1.0835 -2.0095 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 7 10 1 10 7 11 1 11 7 8 1 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 1 26 22 25 2 27 23 25 1 28 24 26 1 29 4 27 1 30 4 28 1 31 6 29 1 32 6 30 1 33 6 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 14 41 1 44 15 42 1 45 17 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 23 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1