@MOLECULE DB06977 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -6.6379 -2.3797 1.9138 O.3 1 noname -0.2652 2 C1 -5.3605 -2.8455 1.9051 C.2 1 noname 0.0372 3 C2 -6.6947 -1.0864 1.2885 C.3 1 noname 0.0689 4 C3 -4.8828 -3.6712 0.8532 C.2 1 noname 0.0237 5 C4 -4.4649 -2.5540 2.9687 C.2 1 noname 0.0000 6 C5 -8.1123 -0.5698 1.3538 C.3 1 noname 0.0324 7 N1 -3.5926 -4.1160 0.8616 N.2 1 noname -0.2423 8 C6 -3.1051 -3.0001 3.0091 C.2 1 noname 0.0024 9 N2 -8.5252 -0.4809 2.7629 N.3 1 noname -0.3254 10 C7 -8.2077 0.8011 0.6274 C.3 1 noname -0.0085 11 C8 -2.7295 -3.8016 1.8755 C.2 1 noname -0.0054 12 C9 -2.2033 -2.6845 4.1192 C.2 1 noname -0.0287 13 C10 -9.5487 1.3648 0.5703 C.2 1 noname -0.0102 14 C11 -0.8715 -3.2364 4.1510 C.2 1 noname -0.0124 15 C12 -2.6204 -1.8514 5.2308 C.2 1 noname -0.0262 16 C13 -10.0050 2.5284 0.0705 C.2 1 noname -0.0274 17 C14 -10.6135 0.7328 1.0901 C.2 1 noname -0.0014 18 C15 -0.0653 -2.9801 5.2782 C.2 1 noname -0.0004 19 C16 -1.8118 -1.5796 6.3673 C.2 1 noname -0.0043 20 C17 -9.4456 3.5794 -0.6095 C.2 1 noname -0.0457 21 C18 -11.4288 2.5923 0.3607 C.3 1 noname 0.0937 22 N3 -11.6993 1.3811 0.9529 N.2 1 noname -0.2682 23 C19 -0.5352 -2.1948 6.3375 C.2 1 noname 0.0160 24 C20 1.2107 -3.4065 5.6002 C.2 1 noname -0.0642 25 C21 -10.2473 4.2626 -1.4818 C.2 1 noname -0.0581 26 C22 -12.1693 3.0412 -0.8233 C.2 1 noname -0.0584 27 N4 0.4382 -2.1740 7.2577 N.2 1 noname -0.2910 28 N5 1.4430 -2.8792 6.8198 N.3 1 noname -0.0207 29 C23 -11.5705 3.8932 -1.6769 C.2 1 noname -0.0604 30 H1 -6.0742 -0.4298 1.8985 H 1 noname 0.0588 31 H2 -6.4490 -1.2485 0.2391 H 1 noname 0.0588 32 H3 -5.5203 -3.9702 0.0212 H 1 noname 0.0867 33 H4 -4.8414 -1.9558 3.7985 H 1 noname 0.0657 34 H5 -8.7967 -1.2797 0.8892 H 1 noname 0.0490 35 H6 -7.8275 -0.4503 3.4926 H 1 noname 0.1187 36 H7 -9.5063 -0.4503 3.0007 H 1 noname 0.1187 37 H8 -7.6388 1.5157 1.2221 H 1 noname 0.0333 38 H9 -7.9428 0.6268 -0.4155 H 1 noname 0.0333 39 H10 -1.7191 -4.1988 1.7779 H 1 noname 0.0845 40 H11 -0.4790 -3.8401 3.3328 H 1 noname 0.0636 41 H12 -3.6113 -1.3977 5.2107 H 1 noname 0.0629 42 H13 -10.5976 -0.2368 1.5876 H 1 noname 0.0837 43 H14 -2.1434 -0.9510 7.1938 H 1 noname 0.0646 44 H15 -8.4030 3.8611 -0.4622 H 1 noname 0.0626 45 H16 -11.7809 3.2976 1.1135 H 1 noname 0.0647 46 H17 1.8900 -4.0272 5.0160 H 1 noname 0.0813 47 H18 -9.8280 5.1088 -2.0261 H 1 noname 0.0622 48 H19 -13.1851 2.7354 -1.0738 H 1 noname 0.0601 49 H20 2.2905 -3.0011 7.3554 H 1 noname 0.1747 50 H21 -12.1498 4.2793 -2.5156 H 1 noname 0.0620 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 11 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 18 24 2 25 19 23 1 26 20 25 2 27 21 26 1 28 21 22 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 29 2 33 27 28 1 34 3 30 1 35 3 31 1 36 4 32 1 37 5 33 1 38 6 34 1 39 9 35 1 40 9 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 14 40 1 45 15 41 1 46 17 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 28 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1