@MOLECULE 50315652 49 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.5981 0.1728 -0.3210 S.3 1 noname -0.1718 2 C1 -0.1369 0.1371 -0.0661 C.2 1 noname 0.0790 3 C2 1.7459 1.8857 -0.6923 C.2 1 noname 0.0427 4 N1 -0.9866 -0.8985 0.2193 N.2 1 noname -0.1899 5 C3 -0.5421 1.4772 -0.2134 C.2 1 noname 0.0522 6 C4 2.9208 2.5841 -1.0750 C.2 1 noname -0.0142 7 C5 0.4485 2.4066 -0.5390 C.2 1 noname 0.0162 8 C6 -2.3213 -0.6248 0.3970 C.2 1 noname 0.0620 9 C7 -1.9190 1.7231 -0.0310 C.2 1 noname 0.0477 10 C8 3.9518 1.8767 -1.7996 C.2 1 noname -0.0032 11 C9 3.0635 3.9840 -0.7345 C.2 1 noname -0.0032 12 N2 -2.7491 0.6732 0.2701 N.2 1 noname -0.2084 13 C10 -2.4275 3.0108 -0.1546 C.2 1 noname -0.0215 14 C11 5.1244 2.6011 -2.1748 C.2 1 noname 0.0040 15 C12 4.2518 4.6576 -1.1322 C.2 1 noname 0.0040 16 C13 -3.7861 3.2420 0.0272 C.2 1 noname -0.0072 17 C14 -1.5775 4.0674 -0.4600 C.2 1 noname -0.0325 18 N3 5.2064 3.9367 -1.8226 N.2 1 noname -0.2464 19 C15 -4.2946 4.5297 -0.0964 C.2 1 noname -0.0129 20 C16 -2.0861 5.3551 -0.5836 C.2 1 noname -0.0450 21 N4 -5.6043 4.7525 0.0788 N.3 1 noname -0.1386 22 C17 -3.4446 5.5863 -0.4018 C.2 1 noname -0.0249 23 C18 -6.4927 3.7951 -0.2204 C.2 1 noname 0.0856 24 O1 -6.0998 2.6941 -0.6630 O.2 1 noname -0.2775 25 C19 -7.8513 4.0262 -0.0386 C.2 1 noname -0.0007 26 C20 -8.7729 3.0331 -0.3490 C.2 1 noname 0.0211 27 C21 -8.2882 5.2506 0.4535 C.2 1 noname -0.0100 28 C22 -10.1314 3.2642 -0.1672 C.2 1 noname 0.0063 29 C23 -9.6467 5.4817 0.6353 C.2 1 noname -0.0358 30 C24 -10.5684 4.4885 0.3249 C.2 1 noname -0.0049 31 C25 -11.0994 2.2210 -0.4932 C.3 1 noname 0.4161 32 F1 -11.4865 2.3496 -1.8022 F 1 noname -0.1661 33 F2 -10.5256 0.9902 -0.3052 F 1 noname -0.1661 34 F3 -12.1952 2.3436 0.3215 F 1 noname -0.1661 35 H1 0.2245 3.4659 -0.6649 H 1 noname 0.0645 36 H2 -3.0266 -1.4213 0.6338 H 1 noname 0.1062 37 H3 3.8475 0.8226 -2.0567 H 1 noname 0.0645 38 H4 2.2891 4.5220 -0.1878 H 1 noname 0.0645 39 H5 5.9462 2.1405 -2.7231 H 1 noname 0.0839 40 H6 4.4282 5.7103 -0.9113 H 1 noname 0.0839 41 H7 -4.4526 2.4135 0.2666 H 1 noname 0.0646 42 H8 -0.5122 3.8861 -0.6025 H 1 noname 0.0629 43 H9 -1.4195 6.1837 -0.8230 H 1 noname 0.0623 44 H10 -5.9218 5.6422 0.4364 H 1 noname 0.1374 45 H11 -3.8434 6.5961 -0.4987 H 1 noname 0.0639 46 H12 -8.4303 2.0730 -0.7349 H 1 noname 0.0636 47 H13 -7.5655 6.0294 0.6969 H 1 noname 0.0630 48 H14 -9.9894 6.4418 1.0212 H 1 noname 0.0623 49 H15 -11.6337 4.6698 0.4674 H 1 noname 0.0628 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 5 9 2 9 5 7 1 10 6 10 2 11 6 11 1 12 8 12 2 13 9 13 1 14 9 12 1 15 10 14 1 16 11 15 2 17 13 16 2 18 13 17 1 19 14 18 2 20 15 18 1 21 16 19 1 22 17 20 2 23 19 21 1 24 19 22 2 25 20 22 1 26 21 23 1 27 23 24 2 28 23 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 31 32 1 37 31 33 1 38 31 34 1 39 7 35 1 40 8 36 1 41 10 37 1 42 11 38 1 43 14 39 1 44 15 40 1 45 16 41 1 46 17 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 26 46 1 51 27 47 1 52 29 48 1 53 30 49 1 @SUBSTRUCTURE 1 noname 1