@MOLECULE 50058745 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 5.6717 -2.2441 -0.6832 S 1 noname -0.0952 2 O1 5.0877 -1.9676 -2.1360 O.2 1 noname -0.1950 3 O2 6.9118 -3.2335 -0.7900 O.2 1 noname -0.1950 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 0.0194 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 0.0129 8 C4 3.2798 -3.4456 -0.2772 C.2 1 noname 0.0129 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 -0.0361 12 C8 2.2946 -4.0215 0.5164 C.2 1 noname -0.0361 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 -0.0298 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 8.6753 2.7135 -4.5248 C.2 1 noname 0.0254 21 C15 6.2777 2.4843 -4.0496 C.2 1 noname -0.0052 22 N3 8.4087 3.5542 -5.5534 N.2 1 noname -0.2051 23 C16 6.0090 3.3469 -5.1152 C.2 1 noname -0.0022 24 C17 7.1232 3.8626 -5.8480 C.2 1 noname 0.0507 25 C18 4.7080 3.7070 -5.4946 C.2 1 noname 0.0317 26 N4 6.9133 4.6922 -6.8953 N.2 1 noname -0.2112 27 N5 4.5967 4.5416 -6.5669 N.2 1 noname -0.2391 28 C19 3.5346 3.2142 -4.7791 C.3 1 noname 0.0399 29 C20 5.6579 5.0393 -7.2708 C.2 1 noname 0.0928 30 N6 5.4603 5.8563 -8.3144 N.3 1 noname -0.0783 31 H1 5.8903 -0.2687 0.8212 H 1 noname 0.1507 32 H2 5.5400 -2.6718 2.1358 H 1 noname 0.0639 33 H3 3.1383 -3.3741 -1.3556 H 1 noname 0.0639 34 H4 5.8800 0.8607 -2.0098 H 1 noname 0.0648 35 H5 3.7822 -3.6992 3.5517 H 1 noname 0.0623 36 H6 1.3805 -4.4016 0.0603 H 1 noname 0.0623 37 H7 1.7024 -4.5642 2.5139 H 1 noname 0.0622 38 H8 9.1834 -1.3233 2.5313 H 1 noname 0.0535 39 H9 9.9364 -0.0105 1.5943 H 1 noname 0.0535 40 H10 8.1783 -0.0105 1.8720 H 1 noname 0.0535 41 H11 10.1572 1.2399 -2.8468 H 1 noname 0.0846 42 H12 9.7296 2.5051 -4.3432 H 1 noname 0.0846 43 H13 5.4383 2.0888 -3.4777 H 1 noname 0.0638 44 H14 3.7069 3.2866 -3.7052 H 1 noname 0.0296 45 H15 2.6658 3.8146 -5.0489 H 1 noname 0.0296 46 H16 3.3550 2.1735 -5.0489 H 1 noname 0.0296 47 H17 4.5265 6.1642 -8.5450 H 1 noname 0.1273 48 H18 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 19 20 1 22 19 21 2 23 20 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 23 24 1 28 24 26 2 29 25 27 1 30 25 28 1 31 26 29 1 32 27 29 2 33 29 30 1 34 4 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 28 44 1 48 28 45 1 49 28 46 1 50 30 47 1 51 30 48 1 @SUBSTRUCTURE 1 noname 1