@MOLECULE 73425522 55 56 1 SMALL USER_CHARGES @ATOM 1 S1 16.1800 -7.9415 6.1816 S 1 noname -0.1152 2 O1 12.3265 2.0480 6.2612 O.2 1 noname -0.2904 3 O2 16.4357 -7.7951 7.7440 O.2 1 noname -0.1969 4 O3 17.5421 -7.7026 5.3970 O.2 1 noname -0.1969 5 N1 11.0192 3.2735 4.6846 N.3 1 noname -0.0656 6 N2 12.0812 -0.2993 5.0878 N.3 1 noname -0.3025 7 N3 12.3604 -3.8252 4.4410 N.3 1 noname -0.1037 8 N4 13.3877 -5.0870 6.1758 N.2 1 noname -0.2441 9 N5 15.5884 -9.5330 5.8400 N.3 1 noname 0.0046 10 C1 11.6003 -1.5353 4.5080 C.3 1 noname 0.0259 11 C2 11.4045 4.3913 5.5524 C.3 1 noname 0.0058 12 C3 9.5351 3.3956 4.5973 C.3 1 noname 0.0058 13 C4 10.2079 4.6537 6.4831 C.3 1 noname -0.0387 14 C5 8.9947 4.4342 5.5826 C.3 1 noname -0.0387 15 C6 11.1258 0.6989 4.6404 C.3 1 noname 0.0706 16 C7 11.5548 2.0217 5.2782 C.2 1 noname 0.0490 17 C8 12.6117 -2.5513 4.9892 C.3 1 noname 0.0192 18 C9 10.2250 -1.8701 5.0890 C.3 1 noname -0.0459 19 C10 11.4745 -1.4808 2.9842 C.3 1 noname -0.0459 20 C11 13.1613 -4.8306 4.8363 C.2 1 noname 0.0515 21 C12 13.8358 -5.5818 3.8285 C.2 1 noname -0.0102 22 C13 15.0106 -6.7708 5.6764 C.2 1 noname 0.0152 23 C14 14.7734 -6.5481 4.2837 C.2 1 noname 0.0289 24 C15 14.2832 -6.0280 6.6425 C.2 1 noname 0.0646 25 C16 15.5073 -9.7226 4.3926 C.3 1 noname 0.0047 26 C17 16.4987 -10.5243 6.4110 C.3 1 noname 0.0047 27 H1 9.0782 2.4276 4.8029 H 1 noname 0.0435 28 H2 9.2359 3.6800 3.5885 H 1 noname 0.0435 29 H3 11.5923 5.2758 4.9437 H 1 noname 0.0435 30 H4 12.2988 4.1713 6.1355 H 1 noname 0.0435 31 H5 8.1845 3.9955 6.1650 H 1 noname 0.0280 32 H6 8.7446 5.3561 5.0575 H 1 noname 0.0280 33 H7 10.2030 3.9160 7.2855 H 1 noname 0.0280 34 H8 10.2291 5.6442 6.9376 H 1 noname 0.0280 35 H9 10.1295 0.4319 4.9928 H 1 noname 0.0525 36 H10 11.0326 0.7712 3.5568 H 1 noname 0.0525 37 H11 13.0046 -0.0815 4.7079 H 1 noname 0.1232 38 H12 12.5777 -2.6107 6.0770 H 1 noname 0.0451 39 H13 13.6173 -2.2631 4.6831 H 1 noname 0.0451 40 H14 11.1092 -2.4392 2.6152 H 1 noname 0.0249 41 H15 10.7742 -0.6934 2.7053 H 1 noname 0.0249 42 H16 9.8629 -2.8008 4.6524 H 1 noname 0.0249 43 H17 9.5274 -1.0650 4.8584 H 1 noname 0.0249 44 H18 10.3051 -1.9829 6.1702 H 1 noname 0.0249 45 H19 12.4503 -1.2710 2.5463 H 1 noname 0.0249 46 H20 12.3675 -3.7677 3.4728 H 1 noname 0.1296 47 H21 13.6550 -5.4337 2.8356 H 1 noname 0.0656 48 H22 15.2914 -7.0978 3.5982 H 1 noname 0.0641 49 H23 14.4168 -6.1833 7.6417 H 1 noname 0.0857 50 H24 15.1349 -10.7242 4.1776 H 1 noname 0.0408 51 H25 14.8285 -8.9835 3.9669 H 1 noname 0.0408 52 H26 16.4978 -9.6013 3.9542 H 1 noname 0.0408 53 H27 16.1264 -11.5259 6.1961 H 1 noname 0.0408 54 H28 16.5592 -10.3830 7.4901 H 1 noname 0.0408 55 H29 17.4893 -10.4030 5.9726 H 1 noname 0.0408 @BOND 1 1 3 2 2 1 4 2 3 1 9 1 4 1 22 1 5 2 16 2 6 5 11 1 7 5 12 1 8 5 16 1 9 6 10 1 10 6 15 1 11 6 37 1 12 7 17 1 13 7 20 1 14 7 46 1 15 8 20 2 16 8 24 1 17 9 25 1 18 9 26 1 19 10 17 1 20 10 18 1 21 10 19 1 22 11 13 1 23 11 29 1 24 11 30 1 25 12 14 1 26 12 27 1 27 12 28 1 28 13 14 1 29 13 33 1 30 13 34 1 31 14 31 1 32 14 32 1 33 15 16 1 34 15 35 1 35 15 36 1 36 17 38 1 37 17 39 1 38 18 42 1 39 18 43 1 40 18 44 1 41 19 40 1 42 19 41 1 43 19 45 1 44 20 21 1 45 21 23 2 46 21 47 1 47 22 23 1 48 22 24 2 49 23 48 1 50 24 49 1 51 25 50 1 52 25 51 1 53 25 52 1 54 26 53 1 55 26 54 1 56 26 55 1 @SUBSTRUCTURE 1 noname 1