@MOLECULE DB04108 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 6.2005 -4.5421 5.2141 S.3 1 noname -0.1621 2 C1 5.9221 -2.8884 4.5600 C.3 1 noname -0.0051 3 C2 7.0784 -4.4275 6.7813 C.3 1 noname -0.0096 4 C3 5.1759 -2.9859 3.2278 C.3 1 noname -0.0258 5 C4 7.3150 -5.8331 7.3373 C.3 1 noname -0.0562 6 C5 4.9392 -1.5803 2.6718 C.3 1 noname 0.0397 7 N1 4.1406 -0.8083 3.6224 N.3 1 noname -0.3250 8 C6 4.1930 -1.6777 1.3397 C.3 1 noname 0.1422 9 O1 4.9687 -2.4275 0.4164 O.3 1 noname -0.3821 10 C7 3.9672 -0.3364 0.8091 C.2 1 noname 0.0545 11 O2 4.8155 0.1890 0.0563 O.2 1 noname -0.2858 12 N2 2.8505 0.3315 1.1293 N.3 1 noname -0.0655 13 C8 2.6324 1.6269 0.6169 C.3 1 noname 0.0371 14 C9 2.5077 2.5728 1.7221 C.2 1 noname -0.0332 15 C10 1.3459 1.6378 -0.2113 C.3 1 noname -0.0451 16 C11 1.2599 2.8339 2.2760 C.2 1 noname -0.0332 17 C12 3.6369 3.2122 2.2203 C.2 1 noname -0.0470 18 C13 1.1412 3.7345 3.3282 C.2 1 noname -0.0386 19 C14 0.1307 2.1946 1.7777 C.2 1 noname -0.0450 20 C15 3.5182 4.1127 3.2725 C.2 1 noname -0.0540 21 C16 2.2704 4.3738 3.8264 C.2 1 noname -0.0468 22 C17 -0.1066 3.9956 3.8821 C.2 1 noname -0.0472 23 C18 -1.1171 2.4557 2.3316 C.2 1 noname -0.0565 24 C19 -1.2358 3.3563 3.3838 C.2 1 noname -0.0569 25 H1 5.2297 -2.3527 5.2094 H 1 noname 0.0380 26 H2 6.8778 -2.4379 4.2924 H 1 noname 0.0380 27 H3 8.0830 -4.0419 6.6076 H 1 noname 0.0377 28 H4 6.4349 -3.9567 7.5246 H 1 noname 0.0377 29 H5 5.8427 -3.4922 2.5299 H 1 noname 0.0292 30 H6 4.1946 -3.4070 3.4469 H 1 noname 0.0292 31 H7 7.3092 -5.7987 8.4267 H 1 noname 0.0239 32 H8 6.5246 -6.4988 6.9906 H 1 noname 0.0239 33 H9 8.2799 -6.2033 6.9906 H 1 noname 0.0239 34 H10 5.8843 -1.0521 2.5458 H 1 noname 0.0495 35 H11 4.4726 0.0873 3.9508 H 1 noname 0.1187 36 H12 3.2568 -1.1705 3.9508 H 1 noname 0.1187 37 H13 3.2338 -2.1876 1.4298 H 1 noname 0.0715 38 H14 5.5666 -3.0055 0.8960 H 1 noname 0.2112 39 H15 2.1911 -0.1289 1.7402 H 1 noname 0.1317 40 H16 3.5169 1.8779 0.0316 H 1 noname 0.0517 41 H17 0.4842 1.6452 0.4561 H 1 noname 0.0250 42 H18 1.3261 2.5280 -0.8400 H 1 noname 0.0250 43 H19 1.3110 0.7481 -0.8400 H 1 noname 0.0250 44 H20 4.6154 3.0074 1.7860 H 1 noname 0.0626 45 H21 0.2238 1.4884 0.9526 H 1 noname 0.0629 46 H22 4.4037 4.6141 3.6632 H 1 noname 0.0622 47 H23 2.1774 5.0800 4.6515 H 1 noname 0.0629 48 H24 -0.1996 4.7018 4.7071 H 1 noname 0.0629 49 H25 -2.0026 1.9543 1.9409 H 1 noname 0.0622 50 H26 -2.2143 3.5611 3.8182 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 6 7 1 7 6 8 1 8 8 9 1 9 8 10 1 10 10 11 2 11 10 12 1 12 13 12 1 13 13 14 1 14 13 15 1 15 14 16 1 16 14 17 2 17 16 18 1 18 16 19 2 19 17 20 1 20 18 21 1 21 18 22 2 22 19 23 1 23 20 21 2 24 22 24 1 25 23 24 2 26 2 25 1 27 2 26 1 28 3 27 1 29 3 28 1 30 4 29 1 31 4 30 1 32 5 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 7 35 1 37 7 36 1 38 8 37 1 39 9 38 1 40 12 39 1 41 13 40 1 42 15 41 1 43 15 42 1 44 15 43 1 45 17 44 1 46 19 45 1 47 20 46 1 48 21 47 1 49 22 48 1 50 23 49 1 51 24 50 1 @SUBSTRUCTURE 1 noname 1