@MOLECULE 76971717 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 0.5436 -2.9643 -2.2426 S.3 1 noname -0.1193 2 O1 3.2478 -1.1750 3.6315 O.3 1 noname -0.3867 3 N1 1.0314 -1.4200 5.3859 N.3 1 noname -0.3113 4 C1 0.9518 -1.8170 3.9811 C.3 1 noname 0.0342 5 C2 1.9251 -0.9722 3.1565 C.3 1 noname 0.0941 6 C3 1.8456 -1.3686 1.7536 C.2 1 noname -0.0417 7 C4 0.6791 -0.0068 5.5137 C.3 1 noname -0.0044 8 C5 0.7623 0.4086 6.9839 C.3 1 noname -0.0403 9 C6 0.6446 -1.3749 -0.3330 C.2 1 noname -0.0315 10 C7 0.9557 -0.7617 0.8750 C.2 1 noname -0.0450 11 C8 1.3205 -3.2959 3.8474 C.3 1 noname -0.0469 12 C9 -0.3164 -0.7116 -1.2734 C.3 1 noname 0.0178 13 C10 0.3936 1.8875 7.1176 C.3 1 noname -0.0480 14 C11 1.2337 -2.6056 -0.6561 C.2 1 noname -0.0315 15 C12 2.7123 -2.4400 1.1975 C.2 1 noname -0.0496 16 C13 -0.5557 -1.5224 -2.5726 C.3 1 noname 0.0021 17 C14 0.4769 2.3029 8.5878 C.3 1 noname 0.0053 18 C15 2.4962 -2.9214 -0.1678 C.2 1 noname -0.0373 19 C16 0.1250 3.7142 8.7154 C.2 1 noname -0.0579 20 C17 0.1296 4.3213 9.9658 C.2 1 noname -0.0653 21 C18 -0.2145 4.4506 7.5864 C.2 1 noname -0.0653 22 C19 -0.2054 5.6648 10.0872 C.2 1 noname -0.0635 23 C20 -0.5494 5.7942 7.7079 C.2 1 noname -0.0635 24 C21 -0.5449 6.4013 8.9583 C.2 1 noname -0.0696 25 H1 -0.0635 -1.6612 3.6165 H 1 noname 0.0492 26 H2 1.6624 0.0814 3.2518 H 1 noname 0.0668 27 H3 0.3813 -1.9843 5.9368 H 1 noname 0.1225 28 H4 -0.3363 0.1489 5.1491 H 1 noname 0.0428 29 H5 1.3724 0.5950 4.9262 H 1 noname 0.0428 30 H6 0.0690 -0.1933 7.5713 H 1 noname 0.0279 31 H7 1.7776 0.2529 7.3485 H 1 noname 0.0279 32 H8 0.5311 0.1337 1.1168 H 1 noname 0.0629 33 H9 1.2612 -3.5918 2.8000 H 1 noname 0.0247 34 H10 0.6272 -3.8977 4.4349 H 1 noname 0.0247 35 H11 2.3358 -3.4516 4.2120 H 1 noname 0.0247 36 H12 -1.2674 -0.5491 -0.7661 H 1 noname 0.0325 37 H13 0.0123 0.3048 -1.4898 H 1 noname 0.0325 38 H14 -0.6217 2.0432 6.7530 H 1 noname 0.0270 39 H15 1.0870 2.4894 6.5301 H 1 noname 0.0270 40 H16 3.4578 -2.8400 1.7673 H 1 noname 0.0626 41 H17 -1.5927 -1.8564 -2.6066 H 1 noname 0.0387 42 H18 -0.2078 -0.9654 -3.4425 H 1 noname 0.0387 43 H19 -0.2165 1.7011 9.1752 H 1 noname 0.0316 44 H20 1.4922 2.1472 8.9524 H 1 noname 0.0316 45 H21 3.1969 -3.4337 -0.7035 H 1 noname 0.0634 46 H22 3.8711 -0.6339 3.1033 H 1 noname 0.2109 47 H23 0.3787 3.7808 10.7942 H 1 noname 0.0625 48 H24 -0.2178 4.0051 6.6689 H 1 noname 0.0625 49 H25 -0.2020 6.1103 11.0048 H 1 noname 0.0622 50 H26 -0.7986 6.3346 6.8795 H 1 noname 0.0622 51 H27 -0.7907 7.3872 9.0475 H 1 noname 0.0622 @BOND 1 1 14 1 2 1 16 1 3 5 2 1 4 2 46 1 5 4 3 1 6 3 7 1 7 3 27 1 8 4 5 1 9 4 11 1 10 4 25 1 11 5 6 1 12 5 26 1 13 6 10 2 14 6 15 1 15 7 8 1 16 7 28 1 17 7 29 1 18 8 13 1 19 8 30 1 20 8 31 1 21 9 10 1 22 9 12 1 23 9 14 2 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 16 1 29 12 36 1 30 12 37 1 31 13 17 1 32 13 38 1 33 13 39 1 34 14 18 1 35 15 18 2 36 15 40 1 37 16 41 1 38 16 42 1 39 17 19 1 40 17 43 1 41 17 44 1 42 18 45 1 43 19 20 2 44 19 21 1 45 20 22 1 46 20 47 1 47 21 23 2 48 21 48 1 49 22 24 2 50 22 49 1 51 23 24 1 52 23 50 1 53 24 51 1 @SUBSTRUCTURE 1 noname 1