@MOLECULE 56944013 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2120 1.9595 0.2330 O.2 1 noname -0.2956 2 N1 5.0473 0.4277 -0.4944 N.3 1 noname -0.3032 3 C1 1.1595 0.4271 -1.1574 C.3 1 noname 0.0525 4 C2 2.5113 0.1809 -0.4381 C.3 1 noname -0.0239 5 C3 3.7437 0.9394 -0.9956 C.3 1 noname -0.0005 6 C4 1.2127 0.2674 -2.6908 C.2 1 noname -0.0440 7 C5 0.6281 1.8199 -0.6819 C.2 1 noname 0.1402 8 C6 6.0337 1.5331 -0.7452 C.3 1 noname -0.0018 9 C7 5.3544 -0.9239 -1.0731 C.3 1 noname -0.0018 10 C8 0.2078 -0.5695 -0.4502 C.3 1 noname -0.0485 11 C9 1.2492 3.0113 -1.4606 C.3 1 noname 0.0110 12 C10 7.4658 1.1719 -1.2622 C.3 1 noname -0.0403 13 C11 6.2446 -0.9764 -2.3420 C.3 1 noname -0.0403 14 C12 1.1438 1.4527 -3.5250 C.2 1 noname -0.0460 15 C13 7.5148 -0.0781 -2.2064 C.3 1 noname -0.0509 16 C14 1.0336 2.8334 -2.9787 C.3 1 noname -0.0206 17 C15 1.3668 -1.0130 -3.3498 C.2 1 noname -0.0518 18 C16 1.1631 1.3801 -4.9512 C.2 1 noname -0.0544 19 C17 1.3914 -1.0812 -4.7692 C.2 1 noname -0.0590 20 C18 1.2823 0.0999 -5.5540 C.2 1 noname -0.0597 21 H1 2.4020 0.3967 0.6247 H 1 noname 0.0293 22 H2 2.7598 -0.8768 -0.5265 H 1 noname 0.0293 23 H3 3.6548 1.9999 -0.7598 H 1 noname 0.0431 24 H4 3.7589 0.8026 -2.0768 H 1 noname 0.0431 25 H5 5.5862 2.2767 -1.4046 H 1 noname 0.0430 26 H6 6.1225 2.1136 0.1731 H 1 noname 0.0430 27 H7 4.4234 -1.4591 -1.2600 H 1 noname 0.0430 28 H8 5.9672 -1.4174 -0.3188 H 1 noname 0.0430 29 H9 -0.7905 -0.4856 -0.8798 H 1 noname 0.0244 30 H10 0.1658 -0.3388 0.6142 H 1 noname 0.0244 31 H11 0.5782 -1.5854 -0.5875 H 1 noname 0.0244 32 H12 0.7834 3.9411 -1.1340 H 1 noname 0.0350 33 H13 2.3282 2.9752 -1.3105 H 1 noname 0.0350 34 H14 5.6636 -0.6560 -3.2069 H 1 noname 0.0279 35 H15 6.5299 -2.0051 -2.5622 H 1 noname 0.0279 36 H16 7.8943 2.0324 -1.7761 H 1 noname 0.0279 37 H17 8.0472 0.9062 -0.3794 H 1 noname 0.0279 38 H18 7.8509 0.2279 -3.1971 H 1 noname 0.0267 39 H19 8.3094 -0.6994 -1.7933 H 1 noname 0.0267 40 H20 0.0714 3.2603 -3.2616 H 1 noname 0.0320 41 H21 1.7181 3.4791 -3.5288 H 1 noname 0.0320 42 H22 1.4577 -1.8647 -2.7959 H 1 noname 0.0625 43 H23 1.0933 2.2236 -5.5204 H 1 noname 0.0625 44 H24 1.4883 -1.9862 -5.2296 H 1 noname 0.0622 45 H25 1.2898 0.0258 -6.5713 H 1 noname 0.0622 @BOND 1 1 7 2 2 2 5 1 3 2 8 1 4 2 9 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 10 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 23 1 13 5 24 1 14 6 14 1 15 6 17 2 16 7 11 1 17 8 12 1 18 8 25 1 19 8 26 1 20 9 13 1 21 9 27 1 22 9 28 1 23 10 29 1 24 10 30 1 25 10 31 1 26 11 16 1 27 11 32 1 28 11 33 1 29 12 15 1 30 12 36 1 31 12 37 1 32 13 15 1 33 13 34 1 34 13 35 1 35 14 16 1 36 14 18 2 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 17 19 1 42 17 42 1 43 18 20 1 44 18 43 1 45 19 20 2 46 19 44 1 47 20 45 1 @SUBSTRUCTURE 1 noname 1