@MOLECULE DB01203 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 2.8453 -0.6557 0.3609 O.3 1 noname -0.2728 2 C1 1.8862 0.2720 0.1558 C.2 1 noname -0.0036 3 C2 3.1838 -0.6898 1.7396 C.3 1 noname 0.0806 4 C3 0.4970 -0.0671 0.2338 C.2 1 noname -0.0262 5 C4 2.2196 1.6255 -0.1464 C.2 1 noname -0.0369 6 C5 4.2707 -1.7411 1.9720 C.3 1 noname 0.0904 7 C6 -0.5295 0.9322 0.0265 C.2 1 noname -0.0477 8 C7 0.1438 -1.4958 0.4289 C.3 1 noname 0.0347 9 C8 1.2037 2.6052 -0.3409 C.2 1 noname -0.0590 10 O2 4.6093 -1.7752 3.3506 O.3 1 noname -0.3892 11 C9 5.5110 -1.3825 1.1510 C.3 1 noname 0.0241 12 C10 -0.1786 2.2811 -0.2353 C.2 1 noname -0.0733 13 C11 -1.9767 0.5877 -0.1186 C.3 1 noname 0.0251 14 C12 -0.9554 -1.8571 -0.6058 C.3 1 noname 0.0844 15 N1 6.5497 -2.3872 1.3731 N.3 1 noname -0.3093 16 C13 -2.2108 -0.9192 -0.4662 C.3 1 noname 0.0843 17 O3 -0.4249 -1.7457 -1.9183 O.3 1 noname -0.3899 18 C14 7.7348 -2.0445 0.5886 C.3 1 noname 0.0099 19 O4 -3.0069 -1.0165 -1.6381 O.3 1 noname -0.3899 20 C15 8.8218 -3.0959 0.8210 C.3 1 noname -0.0474 21 C16 8.2529 -0.6712 1.0206 C.3 1 noname -0.0474 22 C17 7.3701 -2.0078 -0.8968 C.3 1 noname -0.0474 23 H1 3.6089 0.2897 1.9589 H 1 noname 0.0599 24 H2 2.2803 -1.0190 2.2528 H 1 noname 0.0599 25 H3 3.2670 1.9157 -0.2300 H 1 noname 0.0650 26 H4 3.9126 -2.7430 1.7352 H 1 noname 0.0638 27 H5 1.0369 -2.0701 0.1825 H 1 noname 0.0344 28 H6 -0.2954 -1.5712 1.4236 H 1 noname 0.0344 29 H7 1.4917 3.6297 -0.5767 H 1 noname 0.0623 30 H8 4.6804 -2.6877 3.6402 H 1 noname 0.2106 31 H9 5.2411 -1.4576 0.0976 H 1 noname 0.0455 32 H10 5.9081 -0.4477 1.5465 H 1 noname 0.0455 33 H11 -0.9475 3.0450 -0.3517 H 1 noname 0.0625 34 H12 -2.4107 0.7564 0.8669 H 1 noname 0.0343 35 H13 -2.3240 1.1676 -0.9737 H 1 noname 0.0343 36 H14 -1.2336 -2.9059 -0.5030 H 1 noname 0.0631 37 H15 6.4620 -3.1932 1.9753 H 1 noname 0.1228 38 H16 -2.8025 -1.3217 0.3560 H 1 noname 0.0631 39 H17 -0.2787 -2.6229 -2.2799 H 1 noname 0.2105 40 H18 -3.1514 -1.9413 -1.8509 H 1 noname 0.2105 41 H19 8.9677 -3.2370 1.8920 H 1 noname 0.0249 42 H20 8.5173 -4.0395 0.3684 H 1 noname 0.0249 43 H21 9.7548 -2.7601 0.3684 H 1 noname 0.0249 44 H22 8.2735 -0.6166 2.1091 H 1 noname 0.0249 45 H23 9.2598 -0.5235 0.6303 H 1 noname 0.0249 46 H24 7.5944 0.1048 0.6303 H 1 noname 0.0249 47 H25 7.2776 -3.0265 -1.2735 H 1 noname 0.0249 48 H26 6.4221 -1.4854 -1.0254 H 1 noname 0.0249 49 H27 8.1507 -1.4854 -1.4498 H 1 noname 0.0249 @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 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 9 12 1 15 11 15 1 16 13 16 1 17 14 17 1 18 14 16 1 19 15 18 1 20 16 19 1 21 18 20 1 22 18 21 1 23 18 22 1 24 3 23 1 25 3 24 1 26 5 25 1 27 6 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 @SUBSTRUCTURE 1 noname 1