@MOLECULE DB06979 48 48 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0581 -1.6259 0.0000 S.3 1 noname -0.0730 2 C1 0.4476 -0.7740 0.0000 C.2 1 noname 0.0532 3 C2 -2.4160 -0.4444 0.0000 C.3 1 noname -0.0006 4 N1 0.6007 0.5576 -0.0000 N.3 1 noname 0.0588 5 C3 1.7109 -1.3480 0.0000 C.2 1 noname 0.1195 6 C4 -3.7477 -1.1978 0.0000 C.3 1 noname -0.0437 7 N2 1.8753 0.8004 0.0000 N.2 1 noname -0.2085 8 N3 2.5564 -0.3036 0.0000 N.2 1 noname -0.1232 9 C5 2.0303 -2.7008 -0.0000 C.2 1 noname 0.1355 10 C6 -4.9019 -0.1935 0.0000 C.3 1 noname -0.0525 11 O1 3.2275 -3.0603 -0.0000 O.2 1 noname -0.2428 12 O2 1.0476 -3.6264 -0.0000 O.3 1 noname -0.2074 13 C7 -6.2335 -0.9470 0.0000 C.3 1 noname -0.0532 14 C8 -7.3877 0.0573 0.0000 C.3 1 noname -0.0533 15 C9 -8.7194 -0.6961 0.0000 C.3 1 noname -0.0533 16 C10 -9.8736 0.3082 -0.0000 C.3 1 noname -0.0533 17 C11 -11.2052 -0.4453 0.0000 C.3 1 noname -0.0533 18 C12 -12.3595 0.5590 -0.0000 C.3 1 noname -0.0533 19 C13 -13.6911 -0.1944 0.0000 C.3 1 noname -0.0535 20 C14 -14.8453 0.8099 -0.0000 C.3 1 noname -0.0561 21 C15 -16.1769 0.0564 -0.0000 C.3 1 noname -0.0654 22 H1 -2.4234 0.1006 0.9440 H 1 noname 0.0384 23 H2 -2.4234 0.1006 -0.9440 H 1 noname 0.0384 24 H3 -0.1241 1.2610 -0.0000 H 1 noname 0.1779 25 H4 -3.8024 -1.7401 -0.9440 H 1 noname 0.0275 26 H5 -3.8024 -1.7401 0.9440 H 1 noname 0.0275 27 H6 -4.8472 0.3487 0.9440 H 1 noname 0.0267 28 H7 -4.8472 0.3487 -0.9440 H 1 noname 0.0267 29 H8 0.8146 -3.8458 0.9051 H 1 noname 0.2217 30 H9 -6.2882 -1.4892 -0.9440 H 1 noname 0.0266 31 H10 -6.2882 -1.4892 0.9440 H 1 noname 0.0266 32 H11 -7.3330 0.5996 0.9440 H 1 noname 0.0266 33 H12 -7.3330 0.5996 -0.9440 H 1 noname 0.0266 34 H13 -8.7741 -1.2384 -0.9440 H 1 noname 0.0266 35 H14 -8.7741 -1.2384 0.9440 H 1 noname 0.0266 36 H15 -9.8189 0.8504 0.9440 H 1 noname 0.0266 37 H16 -9.8189 0.8504 -0.9440 H 1 noname 0.0266 38 H17 -11.2599 -0.9875 -0.9440 H 1 noname 0.0266 39 H18 -11.2599 -0.9875 0.9440 H 1 noname 0.0266 40 H19 -12.3047 1.1013 0.9440 H 1 noname 0.0266 41 H20 -12.3047 1.1013 -0.9440 H 1 noname 0.0266 42 H21 -13.7458 -0.7367 -0.9440 H 1 noname 0.0266 43 H22 -13.7458 -0.7367 0.9440 H 1 noname 0.0266 44 H23 -14.7906 1.3521 0.9440 H 1 noname 0.0264 45 H24 -14.7906 1.3521 -0.9440 H 1 noname 0.0264 46 H25 -16.4931 -0.1225 1.0277 H 1 noname 0.0230 47 H26 -16.9314 0.6521 -0.5138 H 1 noname 0.0230 48 H27 -16.0549 -0.8971 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 8 2 11 9 11 2 12 9 12 1 13 10 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 3 22 1 23 3 23 1 24 4 24 1 25 6 25 1 26 6 26 1 27 10 27 1 28 10 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 @SUBSTRUCTURE 1 noname 1