@MOLECULE DB05676 56 58 1 SMALL USER_CHARGES @ATOM 1 S1 5.6894 0.3047 -0.6393 S 1 noname 0.0438 2 O1 6.8682 1.2058 -0.0677 O.2 1 noname -0.1925 3 O2 5.9490 -1.2155 -0.2525 O.2 1 noname -0.1925 4 C1 4.1246 0.8449 0.0674 C.3 1 noname 0.0776 5 C2 5.6259 0.4655 -2.4310 C.3 1 noname 0.0460 6 C3 3.0276 0.4202 -0.7975 C.3 1 noname 0.0668 7 N1 1.8018 0.8433 -0.2439 N.3 1 noname 0.0884 8 C4 3.2021 1.0414 -2.1848 C.2 1 noname -0.0487 9 C5 1.1327 2.1418 -0.5187 C.2 1 noname 0.0766 10 C6 0.9734 0.0667 0.7045 C.2 1 noname 0.0668 11 C7 3.3350 0.2234 -3.3008 C.2 1 noname -0.0125 12 C8 3.2278 2.4236 -2.3292 C.2 1 noname -0.0536 13 O3 1.3713 2.9462 -1.4453 O.2 1 noname -0.2832 14 C9 0.1384 2.2645 0.5335 C.2 1 noname 0.0684 15 O4 1.0749 -1.1439 0.9988 O.2 1 noname -0.2855 16 C10 0.0076 1.0393 1.2200 C.2 1 noname 0.0404 17 C11 3.4935 0.7877 -4.5611 C.2 1 noname 0.0279 18 C12 3.3863 2.9879 -3.5895 C.2 1 noname -0.0196 19 C13 -0.6261 3.4222 0.8739 C.2 1 noname 0.0526 20 C14 -0.9797 0.8622 2.2318 C.2 1 noname -0.0007 21 O5 3.6226 -0.0067 -5.6450 O.3 1 noname -0.2649 22 C15 3.5192 2.1699 -4.7055 C.2 1 noname 0.0258 23 N2 -0.4824 4.5549 0.2419 N.2 1 noname -0.1975 24 C16 -1.5544 3.2683 1.9432 C.2 1 noname 0.0107 25 C17 -1.7486 2.0101 2.5901 C.2 1 noname -0.0190 26 C18 2.3391 -0.2777 -6.1888 C.3 1 noname 0.0507 27 O6 3.6732 2.7180 -5.9296 O.3 1 noname -0.2673 28 C19 -0.6910 5.6556 0.8507 C.2 1 noname 0.0310 29 C20 2.4854 -1.1780 -7.4171 C.3 1 noname -0.0410 30 C21 5.0559 2.9026 -6.1950 C.3 1 noname 0.0424 31 O7 -1.0524 5.6494 2.1203 O.3 1 noname -0.2637 32 C22 -0.5335 6.8968 0.1582 C.3 1 noname 0.0002 33 H1 3.9269 0.3103 0.9965 H 1 noname 0.0483 34 H2 4.0541 1.9322 0.0386 H 1 noname 0.0483 35 H3 5.6099 -0.5256 -2.8844 H 1 noname 0.0426 36 H4 4.7253 1.0098 -2.7153 H 1 noname 0.0426 37 H5 6.5042 1.0098 -2.7783 H 1 noname 0.0426 38 H6 2.9937 -0.6690 -0.8205 H 1 noname 0.0541 39 H7 3.3149 -0.8605 -3.1875 H 1 noname 0.0654 40 H8 3.1236 3.0650 -1.4540 H 1 noname 0.0627 41 H9 3.4064 4.0718 -3.7028 H 1 noname 0.0651 42 H10 -1.1393 -0.1048 2.7089 H 1 noname 0.0630 43 H11 -2.1293 4.1332 2.2741 H 1 noname 0.0645 44 H12 -2.5003 1.9240 3.3746 H 1 noname 0.0623 45 H13 1.8101 -0.8398 -5.4192 H 1 noname 0.0569 46 H14 1.9545 0.6866 -6.5208 H 1 noname 0.0569 47 H15 2.4487 -2.2227 -7.1084 H 1 noname 0.0254 48 H16 1.6722 -0.9764 -8.1143 H 1 noname 0.0254 49 H17 3.4396 -0.9764 -7.9039 H 1 noname 0.0254 50 H18 5.6001 2.9753 -5.2534 H 1 noname 0.0535 51 H19 5.4323 2.0550 -6.7677 H 1 noname 0.0535 52 H20 5.1967 3.8193 -6.7677 H 1 noname 0.0535 53 H21 -1.1388 4.7428 2.4239 H 1 noname 0.2195 54 H22 -0.4309 7.7058 0.8814 H 1 noname 0.0317 55 H23 0.3581 6.8532 -0.4673 H 1 noname 0.0317 56 H24 -1.4077 7.0773 -0.4673 H 1 noname 0.0317 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 2 13 9 14 1 14 10 15 2 15 10 16 1 16 11 17 1 17 12 18 2 18 14 19 1 19 14 16 2 20 16 20 1 21 17 21 1 22 17 22 2 23 18 22 1 24 19 23 1 25 19 24 2 26 20 25 2 27 21 26 1 28 22 27 1 29 23 28 2 30 24 25 1 31 26 29 1 32 27 30 1 33 28 31 1 34 28 32 1 35 4 33 1 36 4 34 1 37 5 35 1 38 5 36 1 39 5 37 1 40 6 38 1 41 11 39 1 42 12 40 1 43 18 41 1 44 20 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 29 47 1 50 29 48 1 51 29 49 1 52 30 50 1 53 30 51 1 54 30 52 1 55 31 53 1 56 32 54 1 57 32 55 1 58 32 56 1 @SUBSTRUCTURE 1 noname 1