@MOLECULE DB07183 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1916 -1.8207 -0.5045 O.2 1 noname -0.2745 2 C1 -2.7505 -1.1167 0.4294 C.2 1 noname 0.0942 3 N1 -2.5667 -1.7012 1.7071 N.3 1 noname -0.1399 4 C2 -2.4442 0.2590 0.1808 C.2 1 noname 0.0083 5 C3 -2.8413 -3.0127 1.9345 C.2 1 noname -0.0285 6 C4 -1.9365 0.6317 -1.0970 C.2 1 noname 0.0670 7 C5 -2.6883 1.2284 1.1823 C.2 1 noname 0.0012 8 C6 -2.7069 -3.4463 3.2973 C.2 1 noname -0.0239 9 C7 -3.2383 -3.9621 0.9039 C.2 1 noname -0.0239 10 N2 -1.6975 1.9580 -1.3375 N.2 1 noname -0.2552 11 N3 -1.6109 -0.2862 -2.0323 N.3 1 noname -0.0958 12 C8 -2.4089 2.5838 0.8934 C.2 1 noname -0.0462 13 C9 -2.9620 -4.8111 3.6250 C.2 1 noname -0.0158 14 C10 -3.4983 -5.3257 1.2046 C.2 1 noname -0.0158 15 C11 -1.9080 2.9289 -0.3920 C.2 1 noname 0.0115 16 C12 -0.2696 -0.3636 -2.4899 C.3 1 noname 0.0266 17 C13 -3.3461 -5.6959 2.5681 C.2 1 noname 0.0040 18 C14 -0.0512 -1.3511 -3.5169 C.2 1 noname -0.0284 19 O2 -3.5827 -6.9849 2.8921 O.3 1 noname -0.2052 20 C15 0.8988 -2.3701 -3.2014 C.2 1 noname -0.0181 21 C16 -0.7551 -1.1977 -4.7543 C.2 1 noname -0.0181 22 C17 -2.4377 -7.6926 2.7880 C.2 1 noname 0.0034 23 C18 1.1397 -3.3161 -4.2262 C.2 1 noname -0.0006 24 C19 -0.4853 -2.1769 -5.7383 C.2 1 noname -0.0006 25 C20 -2.4330 -9.0529 3.0736 C.2 1 noname -0.0242 26 C21 -1.2636 -7.0608 2.3951 C.2 1 noname -0.0242 27 N4 0.4316 -3.1479 -5.3975 N.2 1 noname -0.2538 28 C22 -1.2541 -9.7815 2.9664 C.2 1 noname -0.0507 29 C23 -0.0847 -7.7894 2.2879 C.2 1 noname -0.0507 30 C24 -0.0800 -9.1497 2.5736 C.2 1 noname -0.0682 31 H1 -2.2256 -1.1601 2.4887 H 1 noname 0.1374 32 H2 -3.0831 0.9373 2.1557 H 1 noname 0.0632 33 H3 -2.4132 -2.7442 4.0777 H 1 noname 0.0640 34 H4 -3.3448 -3.6399 -0.1319 H 1 noname 0.0640 35 H5 -2.3425 -0.8916 -2.3764 H 1 noname 0.1300 36 H6 -2.5770 3.3504 1.6498 H 1 noname 0.0639 37 H7 -2.8664 -5.1667 4.6509 H 1 noname 0.0650 38 H8 -3.7956 -6.0418 0.4385 H 1 noname 0.0650 39 H9 -1.6803 3.9610 -0.6586 H 1 noname 0.0839 40 H10 -0.0640 0.6021 -2.9516 H 1 noname 0.0482 41 H11 0.3128 -0.6908 -1.6285 H 1 noname 0.0482 42 H12 1.4079 -2.4225 -2.2391 H 1 noname 0.0642 43 H13 -1.4557 -0.3828 -4.9366 H 1 noname 0.0642 44 H14 1.8430 -4.1417 -4.1175 H 1 noname 0.0839 45 H15 -0.9638 -2.1829 -6.7177 H 1 noname 0.0839 46 H16 -3.3538 -9.5483 3.3817 H 1 noname 0.0650 47 H17 -1.2673 -5.9941 2.1712 H 1 noname 0.0650 48 H18 -1.2504 -10.8482 3.1904 H 1 noname 0.0623 49 H19 0.8361 -7.2940 1.9799 H 1 noname 0.0623 50 H20 0.8445 -9.7211 2.4895 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 9 14 2 14 10 15 2 15 11 16 1 16 12 15 1 17 13 17 2 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 24 27 1 30 25 28 1 31 26 29 2 32 28 30 2 33 29 30 1 34 3 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 20 42 1 46 21 43 1 47 23 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 52 29 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1