@MOLECULE DB01346 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.6533 -2.6415 -4.7402 O.3 1 noname -0.2772 2 C1 1.4569 -3.1947 -3.5246 C.2 1 noname 0.0058 3 C2 0.5137 -1.8751 -5.1013 C.3 1 noname 0.0423 4 C3 1.8568 -2.4833 -2.3581 C.2 1 noname -0.0009 5 C4 0.8526 -4.4815 -3.4289 C.2 1 noname -0.0128 6 C5 1.6493 -3.0740 -1.0603 C.2 1 noname 0.0116 7 C6 0.6234 -5.0959 -2.1768 C.2 1 noname -0.0024 8 C7 1.0129 -4.3847 -1.0095 C.2 1 noname 0.0247 9 C8 2.0238 -2.4932 0.1983 C.2 1 noname -0.0198 10 N1 0.8095 -4.9822 0.2015 N.2 1 noname -0.2489 11 C9 1.8074 -3.1929 1.4120 C.2 1 noname -0.0214 12 C10 2.6142 -1.1246 0.2695 C.3 1 noname 0.0953 13 C11 1.1755 -4.4497 1.4030 C.2 1 noname -0.0104 14 O2 3.9929 -1.1748 0.6102 O.3 1 noname -0.3866 15 C12 1.7772 -0.0500 1.0189 C.3 1 noname 0.0402 16 N2 0.3041 -0.0115 0.5725 N.3 1 noname -0.2968 17 C13 2.4438 1.3802 0.8510 C.3 1 noname -0.0312 18 C14 -0.4433 0.8905 1.5465 C.3 1 noname 0.0052 19 C15 0.1289 0.5324 -0.8518 C.3 1 noname -0.0011 20 C16 1.3240 2.4235 0.4351 C.3 1 noname -0.0311 21 C17 0.0901 2.3804 1.4375 C.3 1 noname -0.0078 22 C18 0.7781 1.9751 -0.9785 C.3 1 noname -0.0369 23 C19 0.3848 2.9512 2.8320 C.2 1 noname -0.0924 24 C20 -0.2583 4.0354 3.2563 C.2 1 noname -0.0973 25 H1 0.0053 -1.5332 -4.1998 H 1 noname 0.0535 26 H2 0.8271 -1.0134 -5.6906 H 1 noname 0.0535 27 H3 -0.1661 -2.4905 -5.6906 H 1 noname 0.0535 28 H4 2.3156 -1.4996 -2.4574 H 1 noname 0.0657 29 H5 0.5582 -5.0090 -4.3362 H 1 noname 0.0650 30 H6 0.1631 -6.0820 -2.1137 H 1 noname 0.0646 31 H7 2.1293 -2.7612 2.3597 H 1 noname 0.0642 32 H8 2.6634 -0.7759 -0.7620 H 1 noname 0.0668 33 H9 0.9715 -5.0055 2.3182 H 1 noname 0.0839 34 H10 4.0865 -1.1783 1.5656 H 1 noname 0.2109 35 H11 1.7539 -0.3526 2.0658 H 1 noname 0.0497 36 H12 2.8052 1.6790 1.8349 H 1 noname 0.0286 37 H13 3.1379 1.3100 0.0135 H 1 noname 0.0286 38 H14 -1.4815 0.8927 1.2144 H 1 noname 0.0436 39 H15 -0.1906 0.5278 2.5429 H 1 noname 0.0436 40 H16 0.6981 -0.1343 -1.4995 H 1 noname 0.0430 41 H17 -0.9449 0.6490 -0.9983 H 1 noname 0.0430 42 H18 1.7545 3.4249 0.4321 H 1 noname 0.0310 43 H19 -0.6751 3.0541 1.0519 H 1 noname 0.0361 44 H20 1.6438 1.8770 -1.6335 H 1 noname 0.0282 45 H21 -0.0264 2.6633 -1.2380 H 1 noname 0.0282 46 H22 1.0928 2.5637 3.5645 H 1 noname 0.0573 47 H23 0.2900 4.9612 3.4301 H 1 noname 0.0534 48 H24 -1.3337 3.9980 3.4301 H 1 noname 0.0534 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 6 9 2 9 7 8 1 10 8 10 2 11 9 11 1 12 9 12 1 13 10 13 1 14 11 13 2 15 12 14 1 16 12 15 1 17 15 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 21 1 25 20 22 1 26 21 23 1 27 23 24 2 28 3 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 5 29 1 33 7 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 24 48 1 @SUBSTRUCTURE 1 noname 1