@MOLECULE DB07026 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 3.5814 1.1999 -1.6935 O.2 1 noname -0.2787 2 C1 3.0580 0.9154 -2.7925 C.2 1 noname 0.0048 3 N1 2.7186 1.8914 -3.6455 N.3 1 noname -0.0464 4 N2 2.8364 -0.3655 -3.1174 N.3 1 noname 0.0148 5 C2 2.0870 1.5615 -4.9731 C.3 1 noname 0.0586 6 C3 2.9644 3.3460 -3.2893 C.3 1 noname 0.0369 7 O2 2.5968 -1.2403 -2.1860 O.3 1 noname -0.3133 8 C4 1.0340 2.6756 -5.3271 C.3 1 noname 0.1721 9 C5 1.8980 4.2904 -3.9648 C.3 1 noname 0.1088 10 O3 0.0747 2.8270 -4.2649 O.3 1 noname -0.3359 11 O4 1.7322 3.9466 -5.3505 O.3 1 noname -0.3433 12 C6 0.4467 4.0207 -3.5488 C.3 1 noname 0.1612 13 C7 -0.3977 5.1306 -3.9809 C.2 1 noname 0.0544 14 O5 0.1061 6.0986 -4.5907 O.2 1 noname -0.2855 15 N3 -1.7127 5.1116 -3.7240 N.3 1 noname -0.0669 16 C8 -2.5281 6.1835 -4.1413 C.3 1 noname 0.0279 17 C9 -3.9098 5.9268 -3.7453 C.2 1 noname -0.0471 18 C10 -4.9031 6.8501 -4.0502 C.2 1 noname -0.0485 19 C11 -4.2318 4.7592 -3.0634 C.2 1 noname -0.0485 20 C12 -6.2185 6.6057 -3.6732 C.2 1 noname -0.0450 21 C13 -5.5472 4.5148 -2.6864 C.2 1 noname -0.0450 22 C14 -6.5405 5.4381 -2.9913 C.2 1 noname -0.0401 23 C15 -7.8559 5.1937 -2.6142 C.2 1 noname -0.0409 24 C16 -8.1779 4.0261 -1.9323 C.2 1 noname -0.0477 25 C17 -8.8492 6.1169 -2.9191 C.2 1 noname -0.0477 26 C18 -9.4933 3.7817 -1.5553 C.2 1 noname -0.0576 27 C19 -10.1646 5.8726 -2.5421 C.2 1 noname -0.0576 28 C20 -10.4866 4.7049 -1.8602 C.2 1 noname -0.0607 29 H1 2.8501 -0.6762 -4.0783 H 1 noname 0.1655 30 H2 2.8869 1.6166 -5.7115 H 1 noname 0.0489 31 H3 1.5436 0.6280 -4.8268 H 1 noname 0.0489 32 H4 2.8153 3.4147 -2.2117 H 1 noname 0.0464 33 H5 3.9328 3.5958 -3.7226 H 1 noname 0.0464 34 H6 2.6895 -2.1252 -2.5466 H 1 noname 0.2380 35 H7 0.5049 2.4696 -6.2575 H 1 noname 0.0936 36 H8 2.2558 5.3021 -3.7737 H 1 noname 0.0651 37 H9 0.2859 3.8935 -2.4782 H 1 noname 0.0731 38 H10 -2.0793 4.3111 -3.2291 H 1 noname 0.1314 39 H11 -2.1876 7.0579 -3.5867 H 1 noname 0.0483 40 H12 -2.4963 6.1828 -5.2309 H 1 noname 0.0483 41 H13 -4.6506 7.7657 -4.5850 H 1 noname 0.0626 42 H14 -3.4528 4.0352 -2.8243 H 1 noname 0.0626 43 H15 -6.9974 7.3297 -3.9123 H 1 noname 0.0629 44 H16 -5.7997 3.5992 -2.1516 H 1 noname 0.0629 45 H17 -7.3990 3.3021 -1.6932 H 1 noname 0.0629 46 H18 -8.5967 7.0326 -3.4539 H 1 noname 0.0629 47 H19 -9.7458 2.8660 -1.0205 H 1 noname 0.0622 48 H20 -10.9436 6.5966 -2.7812 H 1 noname 0.0622 49 H21 -11.5181 4.5133 -1.5645 H 1 noname 0.0622 @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 1 8 6 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 9 11 1 13 10 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 12 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1