@MOLECULE 50390410 54 55 1 SMALL USER_CHARGES @ATOM 1 S1 1.7191 -0.0088 -0.0000 S.3 1 noname -0.1817 2 C1 2.1242 1.7153 0.0000 C.2 1 noname 0.0976 3 C2 -0.0469 -0.0147 -0.0000 C.2 1 noname 0.0467 4 N1 0.8617 2.2109 0.0000 N.2 1 noname -0.1940 5 N2 3.3110 2.3376 0.0000 N.3 1 noname -0.0916 6 C3 -0.9634 -1.0598 -0.0000 C.2 1 noname -0.0139 7 C4 -0.2252 1.3764 0.0000 C.2 1 noname 0.0454 8 C5 3.3654 3.6765 0.0000 C.2 1 noname 0.0478 9 C6 -2.3267 -0.7886 -0.0000 C.2 1 noname -0.0224 10 C7 -0.5166 -2.3760 -0.0000 C.2 1 noname -0.0224 11 C8 -1.5732 1.9372 0.0000 C.3 1 noname 0.0422 12 O1 4.4724 4.2570 0.0000 O.2 1 noname -0.2727 13 N3 2.2331 4.3931 0.0000 N.3 1 noname -0.0566 14 C9 -3.2432 -1.8336 -0.0000 C.2 1 noname -0.0120 15 C10 -1.4332 -3.4211 -0.0000 C.2 1 noname -0.0120 16 C11 2.2904 5.8019 0.0000 C.3 1 noname 0.0122 17 C12 -2.7964 -3.1498 -0.0000 C.2 1 noname -0.0096 18 C13 0.8698 6.3701 0.0000 C.3 1 noname 0.0342 19 C14 -3.7130 -4.1949 -0.0000 C.2 1 noname 0.0938 20 C15 0.9291 7.8289 0.0000 C.2 1 noname 0.0393 21 O2 -3.3112 -5.3785 -0.0000 O.2 1 noname -0.2986 22 C16 -5.1449 -3.9100 -0.0000 C.3 1 noname -0.0010 23 O3 -0.1272 8.4973 0.0000 O.2 1 noname -0.2961 24 N4 2.1158 8.4512 0.0000 N.3 1 noname -0.0764 25 C17 2.1731 9.8600 0.0000 C.3 1 noname 0.0169 26 C18 3.6351 10.3110 0.0000 C.3 1 noname -0.0469 27 C19 1.4732 10.3989 1.2492 C.3 1 noname -0.0469 28 C20 1.4732 10.3989 -1.2492 C.3 1 noname -0.0469 29 H1 4.1644 1.7975 0.0000 H 1 noname 0.1408 30 H2 -2.6770 0.2436 -0.0000 H 1 noname 0.0629 31 H3 0.5524 -2.5887 -0.0000 H 1 noname 0.0629 32 H4 -1.9087 2.0768 1.0277 H 1 noname 0.0296 33 H5 -1.5668 2.8985 -0.5138 H 1 noname 0.0296 34 H6 -2.2505 1.2551 -0.5138 H 1 noname 0.0296 35 H7 1.3601 3.8851 0.0000 H 1 noname 0.1323 36 H8 -4.3123 -1.6209 -0.0000 H 1 noname 0.0630 37 H9 -1.0828 -4.4532 -0.0000 H 1 noname 0.0630 38 H10 2.7641 6.0714 0.9440 H 1 noname 0.0438 39 H11 2.7641 6.0714 -0.9440 H 1 noname 0.0438 40 H12 0.4028 6.0891 -0.9440 H 1 noname 0.0374 41 H13 0.4028 6.0891 0.9440 H 1 noname 0.0374 42 H14 -5.5012 -3.8391 1.0277 H 1 noname 0.0313 43 H15 -5.3276 -2.9662 -0.5138 H 1 noname 0.0313 44 H16 -5.6749 -4.7120 -0.5138 H 1 noname 0.0313 45 H17 2.9447 7.8740 0.0000 H 1 noname 0.1315 46 H18 3.9823 10.4181 1.0277 H 1 noname 0.0249 47 H19 4.2447 9.5677 -0.5138 H 1 noname 0.0249 48 H20 3.7200 11.2685 -0.5138 H 1 noname 0.0249 49 H21 1.1300 9.5651 1.8617 H 1 noname 0.0249 50 H22 2.1718 11.0078 1.8230 H 1 noname 0.0249 51 H23 0.6190 11.0078 0.9530 H 1 noname 0.0249 52 H24 1.1300 9.5651 -1.8617 H 1 noname 0.0249 53 H25 0.6190 11.0078 -0.9530 H 1 noname 0.0249 54 H26 2.1718 11.0078 -1.8230 H 1 noname 0.0249 @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 7 1 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 1 15 10 15 2 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 24 25 1 27 25 26 1 28 25 27 1 29 25 28 1 30 5 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 18 40 1 42 18 41 1 43 22 42 1 44 22 43 1 45 22 44 1 46 24 45 1 47 26 46 1 48 26 47 1 49 26 48 1 50 27 49 1 51 27 50 1 52 27 51 1 53 28 52 1 54 28 53 1 55 28 54 1 @SUBSTRUCTURE 1 noname 1