@MOLECULE 73425470 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 3.4599 1.0704 1.6746 S 1 noname -0.1229 2 O1 -0.8601 -1.9343 0.8143 O.3 1 noname -0.3870 3 O2 -6.6981 0.3651 1.5563 O.3 1 noname -0.2642 4 O3 2.6914 0.8928 3.0722 O.2 1 noname -0.1996 5 O4 4.6055 -0.0532 1.5778 O.2 1 noname -0.1996 6 O5 -8.9625 1.7669 2.3389 O.3 1 noname -0.2673 7 N1 -3.3229 -0.6278 0.4846 N.3 1 noname -0.3114 8 N2 4.1430 2.6867 1.6720 N.3 1 noname -0.0106 9 C1 -1.0243 -0.9521 -0.2100 C.3 1 noname 0.0916 10 C2 0.2251 -0.2005 -0.4849 C.2 1 noname -0.0284 11 C3 -2.0839 0.0763 0.2034 C.3 1 noname 0.0256 12 C4 2.3407 0.8048 0.3104 C.2 1 noname 0.0127 13 C5 1.1559 0.0672 0.5503 C.2 1 noname 0.0216 14 C6 2.6040 1.2634 -1.0109 C.2 1 noname 0.0140 15 C7 0.4586 0.3192 -1.7784 C.2 1 noname -0.0203 16 C8 -4.3488 0.3563 0.8756 C.3 1 noname 0.0194 17 C9 1.6389 1.0436 -2.0424 C.2 1 noname -0.0407 18 C10 -5.5922 -0.4472 1.1342 C.3 1 noname 0.0660 19 C11 3.8561 1.9520 -1.3986 C.3 1 noname 0.0146 20 C12 -7.8567 -0.3467 1.7944 C.2 1 noname 0.0246 21 C13 -8.9949 0.4032 2.1894 C.2 1 noname 0.0248 22 C14 -7.9739 -1.7627 1.6540 C.2 1 noname -0.0226 23 C15 -10.2093 -0.3108 2.4662 C.2 1 noname -0.0229 24 C16 -9.1571 -2.4370 1.9044 C.2 1 noname -0.0640 25 C17 -10.2770 -1.7037 2.3133 C.2 1 noname -0.0638 26 C18 -9.3159 2.4416 1.1181 C.3 1 noname 0.0424 27 H1 -1.3489 -1.4750 -1.1109 H 1 noname 0.0665 28 H2 -2.2515 0.8058 -0.6004 H 1 noname 0.0458 29 H3 -1.7641 0.6061 1.1082 H 1 noname 0.0458 30 H4 0.9592 -0.2908 1.5049 H 1 noname 0.0643 31 H5 -3.6279 -1.1035 -0.3749 H 1 noname 0.1224 32 H6 -0.2264 0.1741 -2.5567 H 1 noname 0.0626 33 H7 -4.5577 1.0632 0.0721 H 1 noname 0.0452 34 H8 -4.0733 0.8565 1.8060 H 1 noname 0.0452 35 H9 1.7861 1.3913 -3.0082 H 1 noname 0.0626 36 H10 -5.8296 -0.9453 0.1932 H 1 noname 0.0585 37 H11 -5.3353 -1.1572 1.9211 H 1 noname 0.0585 38 H12 3.6009 2.9935 -1.6090 H 1 noname 0.0280 39 H13 4.2810 1.4801 -2.2719 H 1 noname 0.0280 40 H14 4.6060 1.9406 -0.6147 H 1 noname 0.0280 41 H15 -0.0898 -2.4568 0.5137 H 1 noname 0.2109 42 H16 3.4092 3.2895 1.3326 H 1 noname 0.1404 43 H17 4.8619 2.7202 0.9609 H 1 noname 0.1404 44 H18 -7.1989 -2.3628 1.3577 H 1 noname 0.0651 45 H19 -11.0377 0.2060 2.7671 H 1 noname 0.0651 46 H20 -9.1764 -3.4631 1.7795 H 1 noname 0.0623 47 H21 -11.1527 -2.2212 2.4948 H 1 noname 0.0623 48 H22 -9.2793 3.5197 1.2751 H 1 noname 0.0535 49 H23 -10.3239 2.1517 0.8214 H 1 noname 0.0535 50 H24 -8.6123 2.1646 0.3331 H 1 noname 0.0535 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 12 1 5 9 2 1 6 2 41 1 7 3 18 1 8 3 20 1 9 6 21 1 10 6 26 1 11 7 11 1 12 7 16 1 13 7 31 1 14 8 42 1 15 8 43 1 16 9 10 1 17 9 11 1 18 9 27 1 19 10 13 2 20 10 15 1 21 11 28 1 22 11 29 1 23 12 13 1 24 12 14 2 25 13 30 1 26 14 17 1 27 14 19 1 28 15 17 2 29 15 32 1 30 16 18 1 31 16 33 1 32 16 34 1 33 17 35 1 34 18 36 1 35 18 37 1 36 19 38 1 37 19 39 1 38 19 40 1 39 20 21 1 40 20 22 2 41 21 23 2 42 22 24 1 43 22 44 1 44 23 25 1 45 23 45 1 46 24 25 2 47 24 46 1 48 25 47 1 49 26 48 1 50 26 49 1 51 26 50 1 @SUBSTRUCTURE 1 noname 1