@MOLECULE 70918225 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8842 -1.7327 -0.0056 S 1 noname -0.0815 2 O1 -1.2150 -2.3969 2.6038 O.2 1 noname -0.2802 3 O2 0.0861 -2.8160 0.6765 O.2 1 noname -0.1922 4 O3 -2.1525 -2.4726 -0.6511 O.2 1 noname -0.1922 5 N1 -2.1564 -0.3356 3.4120 N.3 1 noname -0.0599 6 N2 -1.4983 -0.5325 1.1432 N.3 1 noname 0.1277 7 N3 1.9366 3.4567 -5.5633 N.3 1 noname -0.3301 8 C1 -5.2998 -0.7952 5.9683 C.3 1 noname -0.0441 9 C2 -2.5475 -1.0114 4.6665 C.3 1 noname 0.0153 10 C3 -4.0499 -0.1885 6.6806 C.3 1 noname -0.0492 11 C4 -5.1276 -1.4704 4.5774 C.3 1 noname -0.0492 12 C5 -2.8505 0.0925 5.7410 C.3 1 noname -0.0370 13 C6 -3.7036 -2.0578 4.4151 C.3 1 noname -0.0370 14 C7 -6.4044 0.2606 5.8894 C.3 1 noname -0.0625 15 C8 -1.5811 -1.2188 2.4026 C.2 1 noname 0.0236 16 C9 0.0149 -0.7758 -1.1682 C.2 1 noname 0.0115 17 C10 1.4206 0.7847 -3.0229 C.2 1 noname -0.0235 18 C11 0.6860 0.4139 -0.7075 C.2 1 noname 0.0133 19 C12 0.0390 -1.2002 -2.5363 C.2 1 noname 0.0133 20 C13 2.1486 1.5956 -3.9945 C.3 1 noname 0.0178 21 C14 1.3968 1.2046 -1.6582 C.2 1 noname -0.0383 22 C15 0.7580 -0.4008 -3.4746 C.2 1 noname -0.0383 23 C16 1.2076 2.6447 -4.5903 C.3 1 noname -0.0036 24 H1 -5.6580 -1.5605 6.6569 H 1 noname 0.0300 25 H2 -1.6626 -1.5135 5.0446 H 1 noname 0.0469 26 H3 -4.3340 0.7311 7.1922 H 1 noname 0.0270 27 H4 -3.7085 -0.9459 7.3862 H 1 noname 0.0270 28 H5 -5.8639 -2.2664 4.4663 H 1 noname 0.0270 29 H6 -5.2427 -0.6910 3.8241 H 1 noname 0.0270 30 H7 -3.5807 -2.9044 5.0906 H 1 noname 0.0282 31 H8 -3.5951 -2.4856 3.4184 H 1 noname 0.0282 32 H9 -2.9946 1.0524 5.2450 H 1 noname 0.0282 33 H10 -1.9577 0.2502 6.3462 H 1 noname 0.0282 34 H11 -7.2770 -0.1630 5.3922 H 1 noname 0.0233 35 H12 -6.6776 0.5764 6.8963 H 1 noname 0.0233 36 H13 -6.0455 1.1204 5.3237 H 1 noname 0.0233 37 H14 -2.2726 0.6171 3.2709 H 1 noname 0.1327 38 H15 -1.7296 0.3917 0.9608 H 1 noname 0.1550 39 H16 0.6534 0.6839 0.2755 H 1 noname 0.0639 40 H17 -0.4436 -2.0490 -2.8311 H 1 noname 0.0639 41 H18 2.5290 0.9550 -4.7902 H 1 noname 0.0329 42 H19 2.9820 2.0943 -3.4998 H 1 noname 0.0329 43 H20 1.8797 2.0551 -1.3684 H 1 noname 0.0626 44 H21 0.7993 -0.6715 -4.4571 H 1 noname 0.0626 45 H22 0.3742 2.1460 -5.0851 H 1 noname 0.0428 46 H23 0.8272 3.2853 -3.7947 H 1 noname 0.0428 47 H24 1.3080 4.1575 -5.9612 H 1 noname 0.1184 48 H25 2.2933 2.8561 -6.3093 H 1 noname 0.1184 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 16 1 5 2 15 2 6 5 9 1 7 5 15 1 8 5 37 1 9 6 15 1 10 6 38 1 11 7 23 1 12 7 47 1 13 7 48 1 14 8 10 1 15 8 11 1 16 8 14 1 17 8 24 1 18 9 12 1 19 9 13 1 20 9 25 1 21 10 12 1 22 10 26 1 23 10 27 1 24 11 13 1 25 11 28 1 26 11 29 1 27 12 32 1 28 12 33 1 29 13 30 1 30 13 31 1 31 14 34 1 32 14 35 1 33 14 36 1 34 16 18 2 35 16 19 1 36 17 20 1 37 17 21 2 38 17 22 1 39 18 21 1 40 18 39 1 41 19 22 2 42 19 40 1 43 20 23 1 44 20 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 23 46 1 @SUBSTRUCTURE 1 noname 1