@MOLECULE 50058746 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 5.6717 -2.2441 -0.6832 S 1 noname -0.0939 2 O1 5.0877 -1.9676 -2.1360 O.2 1 noname -0.1949 3 O2 6.9118 -3.2335 -0.7900 O.2 1 noname -0.1949 4 N1 6.1694 -0.7947 0.0054 N.3 1 noname 0.0957 5 C1 4.4455 -2.9608 0.3045 C.2 1 noname 0.0294 6 C2 7.1548 -0.2649 -0.7320 C.2 1 noname 0.0413 7 C3 4.6259 -3.0519 1.6797 C.2 1 noname 0.0269 8 C4 3.2798 -3.4456 -0.2772 C.2 1 noname 0.0269 9 C5 8.5315 -0.5446 -0.5060 C.2 1 noname 0.0688 10 C6 6.9236 0.6220 -1.8046 C.2 1 noname -0.0025 11 C7 3.6407 -3.6278 2.4733 C.2 1 noname 0.0068 12 C8 2.2946 -4.0215 0.5164 C.2 1 noname 0.0068 13 O3 8.8624 -1.3829 0.4991 O.3 1 noname -0.2398 14 N2 9.5416 0.0013 -1.2662 N.2 1 noname -0.2225 15 C9 7.9422 1.2231 -2.6316 C.2 1 noname -0.0180 16 C10 2.4750 -4.1126 1.8916 C.2 1 noname 0.0227 17 C11 9.0511 -0.6386 1.6936 C.3 1 noname 0.0441 18 C12 9.2952 0.8576 -2.3000 C.2 1 noname 0.0041 19 C13 7.6297 2.1321 -3.7221 C.2 1 noname 0.0044 20 C14 1.5592 -4.6478 2.6292 C.1 1 noname 0.0651 21 C15 8.6753 2.7135 -4.5248 C.2 1 noname 0.0254 22 C16 6.2777 2.4843 -4.0496 C.2 1 noname -0.0052 23 N3 0.7455 -5.1235 3.2847 N.1 1 noname -0.1836 24 N4 8.4087 3.5542 -5.5534 N.2 1 noname -0.2051 25 C17 6.0090 3.3469 -5.1152 C.2 1 noname -0.0022 26 C18 7.1232 3.8626 -5.8480 C.2 1 noname 0.0507 27 C19 4.7080 3.7070 -5.4946 C.2 1 noname 0.0317 28 N5 6.9133 4.6922 -6.8953 N.2 1 noname -0.2112 29 N6 4.5967 4.5416 -6.5669 N.2 1 noname -0.2391 30 C20 3.5346 3.2142 -4.7791 C.3 1 noname 0.0399 31 C21 5.6579 5.0393 -7.2708 C.2 1 noname 0.0928 32 N7 5.4603 5.8563 -8.3144 N.3 1 noname -0.0783 33 H1 5.8903 -0.2687 0.8212 H 1 noname 0.1507 34 H2 5.5400 -2.6718 2.1358 H 1 noname 0.0639 35 H3 3.1383 -3.3741 -1.3556 H 1 noname 0.0639 36 H4 5.8800 0.8607 -2.0098 H 1 noname 0.0648 37 H5 3.7822 -3.6992 3.5517 H 1 noname 0.0636 38 H6 1.3805 -4.4016 0.0603 H 1 noname 0.0636 39 H7 9.1834 -1.3233 2.5313 H 1 noname 0.0535 40 H8 9.9364 -0.0105 1.5943 H 1 noname 0.0535 41 H9 8.1783 -0.0105 1.8720 H 1 noname 0.0535 42 H10 10.1572 1.2399 -2.8468 H 1 noname 0.0846 43 H11 9.7296 2.5051 -4.3432 H 1 noname 0.0846 44 H12 5.4383 2.0888 -3.4777 H 1 noname 0.0638 45 H13 3.7069 3.2866 -3.7052 H 1 noname 0.0296 46 H14 2.6658 3.8146 -5.0489 H 1 noname 0.0296 47 H15 3.3550 2.1735 -5.0489 H 1 noname 0.0296 48 H16 4.5265 6.1642 -8.5450 H 1 noname 0.1273 49 H17 6.2453 6.1642 -8.8704 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 18 1 21 16 20 1 22 19 21 1 23 19 22 2 24 20 23 3 25 21 24 2 26 22 25 1 27 24 26 1 28 25 27 2 29 25 26 1 30 26 28 2 31 27 29 1 32 27 30 1 33 28 31 1 34 29 31 2 35 31 32 1 36 4 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 17 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 21 43 1 47 22 44 1 48 30 45 1 49 30 46 1 50 30 47 1 51 32 48 1 52 32 49 1 @SUBSTRUCTURE 1 noname 1