@MOLECULE 56842766 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 3.1862 -1.9991 1.4652 O.3 1 noname 0.0000 2 O2 3.8302 -5.6517 -1.8730 O.3 1 noname 0.0000 3 N1 0.2282 0.1713 0.3738 N.3 1 noname 0.0000 4 N2 -0.8948 -4.8378 0.9708 N.2 1 noname 0.0000 5 C1 2.0069 2.0230 0.2352 C.3 1 noname 0.0000 6 C2 1.4708 -0.2366 1.1843 C.3 1 noname 0.0000 7 C3 2.5593 0.8971 1.1758 C.3 1 noname 0.0000 8 C4 1.6713 1.4261 -1.2090 C.3 1 noname 0.0000 9 C5 0.5368 0.3520 -1.0910 C.3 1 noname 0.0000 10 C6 -0.3915 1.4383 0.9070 C.3 1 noname 0.0000 11 C7 0.6952 2.5760 0.9186 C.3 1 noname 0.0000 12 C8 2.0014 -1.6331 0.7553 C.3 1 noname 0.0000 13 C9 2.8620 0.8512 -2.0130 C.2 1 noname 0.0000 14 C10 1.0086 -2.7598 0.8849 C.2 1 noname 0.0000 15 C11 3.8879 1.6345 -2.3336 C.2 1 noname 0.0000 16 C12 1.3144 -4.0318 0.2977 C.2 1 noname 0.0000 17 C13 -0.2933 -2.5952 1.4760 C.2 1 noname 0.0000 18 C14 0.2947 -5.0735 0.3159 C.2 1 noname 0.0000 19 C15 2.5406 -4.2662 -0.4138 C.2 1 noname 0.0000 20 C16 -1.2291 -3.6342 1.5265 C.2 1 noname 0.0000 21 C17 0.4742 -6.2980 -0.3937 C.2 1 noname 0.0000 22 C18 2.7028 -5.4502 -1.1584 C.2 1 noname 0.0000 23 C19 1.6654 -6.4422 -1.1550 C.2 1 noname 0.0000 24 C20 3.6588 -5.1332 -3.1838 C.3 1 noname 0.0000 25 H1 -0.4839 -0.5509 0.4293 H 1 noname 0.0000 26 H2 2.7303 2.8311 0.1678 H 1 noname 0.0000 27 H3 1.2228 -0.3591 2.2376 H 1 noname 0.0000 28 H4 2.6796 1.2928 2.1843 H 1 noname 0.0000 29 H5 3.5149 0.4617 0.8836 H 1 noname 0.0000 30 H6 1.2604 2.2135 -1.8364 H 1 noname 0.0000 31 H7 -0.3544 0.7064 -1.6090 H 1 noname 0.0000 32 H8 0.8627 -0.5490 -1.6108 H 1 noname 0.0000 33 H9 -1.2212 1.7349 0.2653 H 1 noname 0.0000 34 H10 -0.7474 1.3067 1.9288 H 1 noname 0.0000 35 H11 0.3277 3.4352 0.3575 H 1 noname 0.0000 36 H12 0.9474 2.8786 1.9350 H 1 noname 0.0000 37 H13 2.3212 -1.5784 -0.2967 H 1 noname 0.0000 38 H14 2.8600 -0.0996 -2.2887 H 1 noname 0.0000 39 H15 2.9958 -2.0269 2.4261 H 1 noname 0.0000 40 H16 3.8899 2.5853 -2.0579 H 1 noname 0.0000 41 H17 4.6497 1.2667 -2.8480 H 1 noname 0.0000 42 H18 -0.5426 -1.6890 1.8722 H 1 noname 0.0000 43 H19 3.2915 -3.5767 -0.3795 H 1 noname 0.0000 44 H20 -2.1387 -3.4969 1.9672 H 1 noname 0.0000 45 H21 -0.2244 -7.0403 -0.3561 H 1 noname 0.0000 46 H22 1.7878 -7.2822 -1.7205 H 1 noname 0.0000 47 H23 4.5691 -5.2960 -3.7608 H 1 noname 0.0000 48 H24 2.8253 -5.6410 -3.6692 H 1 noname 0.0000 49 H25 3.4504 -4.0648 -3.1276 H 1 noname 0.0000 @BOND 1 12 1 1 2 1 39 1 3 2 22 1 4 2 24 1 5 3 6 1 6 3 9 1 7 3 10 1 8 3 25 1 9 4 18 2 10 4 20 1 11 5 7 1 12 5 8 1 13 5 11 1 14 5 26 1 15 6 7 1 16 6 12 1 17 6 27 1 18 7 28 1 19 7 29 1 20 8 9 1 21 8 13 1 22 8 30 1 23 9 31 1 24 9 32 1 25 10 11 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 12 14 1 31 12 37 1 32 13 15 2 33 13 38 1 34 14 16 2 35 14 17 1 36 15 40 1 37 15 41 1 38 16 18 1 39 16 19 1 40 17 20 2 41 17 42 1 42 18 21 1 43 19 22 2 44 19 43 1 45 20 44 1 46 21 23 2 47 21 45 1 48 22 23 1 49 23 46 1 50 24 47 1 51 24 48 1 52 24 49 1 @SUBSTRUCTURE 1 noname 1