@MOLECULE 50043409 55 59 1 SMALL USER_CHARGES @ATOM 1 S1 1.4564 -0.7948 -3.6081 S 1 noname 0.0541 2 O1 0.5414 -1.7197 -4.5222 O.2 1 noname -0.1872 3 O2 2.9822 -1.1945 -3.8090 O.2 1 noname -0.1872 4 C1 0.9999 -1.0183 -1.8814 C.3 1 noname 0.1343 5 C2 1.2214 0.9283 -4.0727 C.3 1 noname 0.0478 6 N1 1.9331 -0.3545 -1.0588 N.3 1 noname -0.0001 7 C3 -0.3948 -0.4361 -1.6431 C.3 1 noname -0.0292 8 C4 1.8800 0.9064 -0.6284 C.2 1 noname 0.0696 9 C5 3.0699 -0.8585 -0.5392 C.2 1 noname -0.0459 10 C6 3.0006 1.1827 0.1463 C.2 1 noname -0.0124 11 C7 0.8864 1.8504 -0.8692 C.2 1 noname -0.0277 12 N2 3.7274 0.0631 0.1986 N.2 1 noname -0.2296 13 C8 3.1929 2.4691 0.6955 C.2 1 noname 0.0614 14 C9 1.0551 3.1366 -0.2894 C.2 1 noname 0.0157 15 N3 2.1929 3.3513 0.4459 N.2 1 noname -0.2741 16 N4 4.2541 2.8718 1.4457 N.3 1 noname -0.0805 17 C10 0.1089 4.1849 -0.4376 C.2 1 noname 0.0080 18 C11 4.4019 2.5729 2.8737 C.3 1 noname 0.0366 19 C12 5.2056 3.7047 0.7499 C.3 1 noname 0.0285 20 C13 0.2918 5.4756 0.1540 C.2 1 noname -0.0138 21 C14 -1.0665 4.0647 -1.2527 C.2 1 noname -0.0094 22 C15 4.9413 3.8053 3.6658 C.3 1 noname 0.0625 23 C16 3.1653 2.0530 3.6452 C.3 1 noname -0.0469 24 C17 5.2892 5.0719 1.4869 C.3 1 noname 0.0599 25 C18 -0.5481 6.5571 -0.1389 C.2 1 noname 0.0302 26 C19 1.3079 5.9960 0.9480 C.2 1 noname -0.0343 27 N5 -1.9475 5.0985 -1.3802 N.2 1 noname -0.2524 28 O3 5.0013 5.0585 2.9202 O.3 1 noname -0.3783 29 N6 -0.0058 7.6851 0.3409 N.3 1 noname -0.0507 30 C20 -1.7549 6.3415 -0.8438 C.2 1 noname 0.0022 31 C21 1.1391 7.3830 0.9877 C.2 1 noname -0.1105 32 H1 1.0033 -2.0111 -1.4314 H 1 noname 0.0709 33 H2 1.1381 1.5389 -3.1736 H 1 noname 0.0427 34 H3 2.0737 1.2650 -4.6629 H 1 noname 0.0427 35 H4 0.3101 1.0244 -4.6629 H 1 noname 0.0427 36 H5 -0.5783 -0.3595 -0.5713 H 1 noname 0.0263 37 H6 -0.4570 0.5543 -2.0940 H 1 noname 0.0263 38 H7 -1.1427 -1.0883 -2.0940 H 1 noname 0.0263 39 H8 3.4136 -1.8810 -0.6958 H 1 noname 0.1016 40 H9 0.0207 1.5955 -1.4805 H 1 noname 0.0666 41 H10 5.0971 1.7408 2.7621 H 1 noname 0.0492 42 H11 6.1679 3.2028 0.8511 H 1 noname 0.0459 43 H12 4.7814 3.8755 -0.2395 H 1 noname 0.0459 44 H13 -1.2999 3.1501 -1.7978 H 1 noname 0.0846 45 H14 4.2250 4.0049 4.4627 H 1 noname 0.0582 46 H15 5.9820 3.5916 3.9093 H 1 noname 0.0582 47 H16 3.3472 2.1295 4.7172 H 1 noname 0.0247 48 H17 2.2939 2.6521 3.3809 H 1 noname 0.0247 49 H18 2.9837 1.0113 3.3809 H 1 noname 0.0247 50 H19 6.3298 5.3911 1.4303 H 1 noname 0.0580 51 H20 4.5031 5.6990 1.0663 H 1 noname 0.0580 52 H21 2.0904 5.4237 1.4462 H 1 noname 0.0643 53 H22 -0.3957 8.6106 0.2328 H 1 noname 0.1522 54 H23 -2.5156 7.1119 -0.9702 H 1 noname 0.0859 55 H24 1.7989 8.1162 1.4516 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 4 1 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 8 10 2 10 8 11 1 11 9 12 2 12 10 13 1 13 10 12 1 14 11 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 14 15 1 19 18 16 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 1 28 21 27 2 29 22 28 1 30 24 28 1 31 25 29 1 32 25 30 2 33 26 31 2 34 27 30 1 35 29 31 1 36 4 32 1 37 5 33 1 38 5 34 1 39 5 35 1 40 7 36 1 41 7 37 1 42 7 38 1 43 9 39 1 44 11 40 1 45 18 41 1 46 19 42 1 47 19 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 26 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1