@MOLECULE 50089241 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 3.1906 1.1073 1.4367 O.2 1 noname -0.2776 2 C1 2.0359 1.2388 0.9765 C.2 1 noname 0.0996 3 N1 1.2457 0.1285 0.7677 N.3 1 noname -0.1020 4 C2 1.5383 2.5279 0.6693 C.2 1 noname 0.0508 5 C3 -0.0265 0.2030 0.2585 C.2 1 noname 0.0567 6 C4 1.7680 -1.1404 1.0918 C.3 1 noname 0.0183 7 C5 0.2277 2.6547 0.1566 C.2 1 noname 0.0049 8 N2 -0.7770 -0.9095 -0.0034 N.2 1 noname -0.2085 9 C6 -0.5574 1.4985 -0.0517 C.2 1 noname 0.0087 10 C7 1.4292 -1.4752 2.5458 C.3 1 noname -0.0489 11 C8 3.2874 -1.1276 0.9122 C.3 1 noname -0.0489 12 C9 -2.0264 -0.7775 -0.5836 C.2 1 noname 0.0872 13 C10 -1.8346 1.6339 -0.5954 C.2 1 noname 0.0242 14 N3 -2.5098 0.4885 -0.8443 N.2 1 noname -0.2352 15 N4 -2.8119 -1.8427 -0.9422 N.3 1 noname -0.0605 16 C11 -2.3067 -2.9504 -1.7277 C.3 1 noname 0.0063 17 C12 -4.2274 -1.7934 -0.6660 C.3 1 noname 0.0063 18 C13 -3.2121 -3.4082 -2.9401 C.3 1 noname -0.0348 19 C14 -5.0229 -1.6187 -2.0018 C.3 1 noname -0.0348 20 C15 -4.5498 -2.5910 -3.1406 C.3 1 noname -0.0156 21 C16 -4.4894 -1.8315 -4.4674 C.3 1 noname 0.0461 22 O2 -4.3343 -2.7550 -5.5349 O.3 1 noname -0.3959 23 H1 2.1568 3.4117 0.8257 H 1 noname 0.0675 24 H2 1.2879 -1.8312 0.3987 H 1 noname 0.0471 25 H3 -0.1758 3.6399 -0.0772 H 1 noname 0.0632 26 H4 1.3997 -2.5575 2.6721 H 1 noname 0.0246 27 H5 2.1900 -1.0533 3.2026 H 1 noname 0.0246 28 H6 0.4564 -1.0533 2.7986 H 1 noname 0.0246 29 H7 3.7688 -1.1235 1.8901 H 1 noname 0.0246 30 H8 3.5954 -2.0150 0.3593 H 1 noname 0.0246 31 H9 3.5803 -0.2351 0.3593 H 1 noname 0.0246 32 H10 -2.2885 2.5996 -0.8177 H 1 noname 0.0848 33 H11 -1.3788 -2.5636 -2.1489 H 1 noname 0.0435 34 H12 -2.2801 -3.7769 -1.0176 H 1 noname 0.0435 35 H13 -4.4731 -2.7710 -0.2512 H 1 noname 0.0435 36 H14 -4.3718 -0.8949 -0.0661 H 1 noname 0.0435 37 H15 -2.6186 -3.2173 -3.8342 H 1 noname 0.0283 38 H16 -3.5258 -4.4243 -2.7009 H 1 noname 0.0283 39 H17 -6.0515 -1.8992 -1.7750 H 1 noname 0.0283 40 H18 -4.7975 -0.6118 -2.3533 H 1 noname 0.0283 41 H19 -5.3248 -3.3575 -3.1512 H 1 noname 0.0327 42 H20 -5.4580 -1.3587 -4.6302 H 1 noname 0.0566 43 H21 -3.5813 -1.2286 -4.4703 H 1 noname 0.0566 44 H22 -4.3840 -3.6506 -5.1929 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 8 12 1 13 9 13 2 14 12 14 2 15 12 15 1 16 13 14 1 17 15 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 20 1 23 20 21 1 24 21 22 1 25 4 23 1 26 6 24 1 27 7 25 1 28 10 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 13 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 44 1 @SUBSTRUCTURE 1 noname 1