@MOLECULE DB07367 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.8153 -0.4497 -0.3405 O.3 1 noname -0.2411 2 C1 1.6989 -1.4932 -1.3213 C.2 1 noname -0.0389 3 C2 3.2176 -0.1401 -0.2839 C.3 1 noname 0.0749 4 N1 0.6073 -2.0116 -1.7278 N.2 1 noname -0.2194 5 N2 3.0360 -1.8620 -1.7758 N.3 1 noname -0.0541 6 C3 3.8563 -1.4651 -0.6116 C.3 1 noname 0.0730 7 C4 -0.5929 -1.5743 -1.2189 C.3 1 noname 0.0429 8 C5 3.2503 -3.2724 -2.1773 C.3 1 noname 0.1431 9 C6 5.3562 -1.4264 -1.0249 C.3 1 noname 0.1010 10 C7 -1.7372 -2.3543 -1.8694 C.3 1 noname -0.0334 11 O2 2.3737 -3.5989 -3.2456 O.3 1 noname -0.3749 12 C8 4.7321 -3.3645 -2.6717 C.3 1 noname 0.1224 13 O3 5.5424 -0.4512 -2.0401 O.3 1 noname -0.3884 14 C9 5.7244 -2.8353 -1.5836 C.3 1 noname 0.1114 15 C10 -3.0727 -1.8676 -1.3032 C.3 1 noname -0.0515 16 O4 5.0449 -4.7147 -2.9809 O.3 1 noname -0.3860 17 O5 7.0397 -2.8037 -2.1177 O.3 1 noname -0.3874 18 C11 -4.2170 -2.6476 -1.9537 C.3 1 noname -0.0532 19 C12 -5.5524 -2.1609 -1.3875 C.3 1 noname -0.0533 20 C13 -6.6967 -2.9409 -2.0380 C.3 1 noname -0.0535 21 C14 -8.0322 -2.4542 -1.4718 C.3 1 noname -0.0561 22 C15 -9.1765 -3.2342 -2.1223 C.3 1 noname -0.0654 23 H1 3.4313 0.5641 -1.0880 H 1 noname 0.0590 24 H2 3.4550 0.1217 0.7472 H 1 noname 0.0590 25 H3 3.8280 -2.1319 0.2502 H 1 noname 0.0525 26 H4 -0.5575 -1.8285 -0.1596 H 1 noname 0.0515 27 H5 -0.6645 -0.5312 -1.5270 H 1 noname 0.0515 28 H6 2.9800 -3.9583 -1.3743 H 1 noname 0.0810 29 H7 6.0127 -1.0983 -0.2190 H 1 noname 0.0646 30 H8 -1.7317 -2.0964 -2.9285 H 1 noname 0.0285 31 H9 -1.6247 -3.3937 -1.5610 H 1 noname 0.0285 32 H10 2.3082 -4.5533 -3.3256 H 1 noname 0.2123 33 H11 4.8624 -2.8269 -3.6109 H 1 noname 0.0671 34 H12 5.6965 -0.8893 -2.8803 H 1 noname 0.2106 35 H13 5.7596 -3.5441 -0.7562 H 1 noname 0.0657 36 H14 -3.0782 -2.1255 -0.2442 H 1 noname 0.0267 37 H15 -3.1851 -0.8282 -1.6116 H 1 noname 0.0267 38 H16 5.1598 -5.2110 -2.1672 H 1 noname 0.2107 39 H17 7.6765 -2.7885 -1.3995 H 1 noname 0.2106 40 H18 -4.2115 -2.3897 -3.0127 H 1 noname 0.0266 41 H19 -4.1045 -3.6870 -1.6453 H 1 noname 0.0266 42 H20 -5.5579 -2.4188 -0.3285 H 1 noname 0.0266 43 H21 -5.6649 -1.1215 -1.6959 H 1 noname 0.0266 44 H22 -6.6912 -2.6830 -3.0970 H 1 noname 0.0266 45 H23 -6.5843 -3.9803 -1.7296 H 1 noname 0.0266 46 H24 -8.0377 -2.7121 -0.4128 H 1 noname 0.0264 47 H25 -8.1447 -1.4148 -1.7802 H 1 noname 0.0264 48 H26 -9.8092 -3.6655 -1.3466 H 1 noname 0.0230 49 H27 -9.7690 -2.5610 -2.7418 H 1 noname 0.0230 50 H28 -8.7665 -4.0318 -2.7418 H 1 noname 0.0230 @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 1 8 6 5 1 9 6 9 1 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 10 15 1 16 12 16 1 17 12 14 1 18 14 17 1 19 15 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 3 23 1 25 3 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 @SUBSTRUCTURE 1 noname 1