@MOLECULE DB06842 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.3156 -1.3533 -1.3520 O.2 1 noname -0.2932 2 C1 0.4119 -0.2835 -0.7127 C.2 1 noname -0.0387 3 N1 1.5591 0.2123 0.0396 N.3 1 noname -0.0697 4 N2 -0.5994 0.7592 -0.5464 N.3 1 noname -0.0717 5 C2 1.6323 1.5915 -0.4298 C.3 1 noname 0.0323 6 C3 0.1785 1.9917 -0.6923 C.3 1 noname 0.0202 7 C4 2.4201 1.6431 -1.7404 C.3 1 noname -0.0105 8 C5 3.7696 1.1326 -1.5175 C.2 1 noname -0.0563 9 C6 4.6760 1.0814 -2.5700 C.2 1 noname -0.0174 10 C7 4.1480 0.6977 -0.2526 C.2 1 noname -0.0586 11 C8 5.9609 0.5954 -2.3578 C.2 1 noname 0.0264 12 C9 5.4329 0.2117 -0.0404 C.2 1 noname -0.0211 13 O2 6.8412 0.5457 -3.3801 O.3 1 noname -0.2648 14 C10 6.3393 0.1605 -1.0930 C.2 1 noname 0.0254 15 C11 6.7318 -0.7077 -4.0384 C.3 1 noname 0.0535 16 O3 7.5872 -0.3115 -0.8868 O.3 1 noname -0.2673 17 C12 7.7295 -0.7640 -5.1970 C.3 1 noname -0.0293 18 C13 8.4427 0.7590 -0.5146 C.3 1 noname 0.0424 19 C14 7.6117 -2.1145 -5.9063 C.3 1 noname -0.0539 20 C15 8.6094 -2.1709 -7.0648 C.3 1 noname -0.0653 21 H1 2.1451 -0.2697 0.7061 H 1 noname 0.1327 22 H2 -1.5889 0.6543 -0.3738 H 1 noname 0.1324 23 H3 2.1297 2.2155 0.3127 H 1 noname 0.0486 24 H4 0.0912 2.3004 -1.7340 H 1 noname 0.0449 25 H5 -0.1406 2.6642 0.1040 H 1 noname 0.0449 26 H6 1.9481 0.9490 -2.4357 H 1 noname 0.0332 27 H7 2.5375 2.6920 -2.0129 H 1 noname 0.0332 28 H8 4.3793 1.4224 -3.5619 H 1 noname 0.0654 29 H9 3.4373 0.7379 0.5728 H 1 noname 0.0626 30 H10 5.7296 -0.1293 0.9515 H 1 noname 0.0651 31 H11 7.0302 -1.4513 -3.2994 H 1 noname 0.0571 32 H12 5.7259 -0.7292 -4.4577 H 1 noname 0.0571 33 H13 7.4215 -0.0037 -5.9147 H 1 noname 0.0290 34 H14 8.7258 -0.7259 -4.7564 H 1 noname 0.0290 35 H15 8.4935 0.8225 0.5723 H 1 noname 0.0535 36 H16 9.4409 0.5825 -0.9153 H 1 noname 0.0535 37 H17 8.0505 1.6937 -0.9153 H 1 noname 0.0535 38 H18 7.9197 -2.8749 -5.1885 H 1 noname 0.0264 39 H19 6.6154 -2.1527 -6.3468 H 1 noname 0.0264 40 H20 8.8217 -3.2112 -7.3113 H 1 noname 0.0230 41 H21 8.1843 -1.6708 -7.9351 H 1 noname 0.0230 42 H22 9.5331 -1.6708 -6.7736 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 19 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 9 28 1 30 10 29 1 31 12 30 1 32 15 31 1 33 15 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 20 42 1 @SUBSTRUCTURE 1 noname 1