@MOLECULE DB07175 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 6.6203 -0.6279 -1.5655 S 1 noname -0.0430 2 O1 7.8134 -0.3034 -2.5650 O.2 1 noname -0.1910 3 O2 7.2090 -0.9477 -0.1235 O.2 1 noname -0.1910 4 N1 5.7642 -1.9591 -2.1287 N.3 1 noname 0.0812 5 C1 5.5203 0.7932 -1.4628 C.3 1 noname 0.0605 6 C2 5.0206 -2.4650 -1.1353 C.2 1 noname -0.0308 7 C3 3.7233 -2.0075 -0.9359 C.2 1 noname -0.0655 8 C4 5.5466 -3.4472 -0.3043 C.2 1 noname -0.0453 9 C5 2.9520 -2.5322 0.0946 C.2 1 noname -0.0651 10 C6 3.1708 -0.9758 -1.8088 C.3 1 noname -0.0006 11 C7 4.7753 -3.9719 0.7262 C.2 1 noname -0.0379 12 C8 3.4780 -3.5144 0.9256 C.2 1 noname -0.0723 13 N2 5.2824 -4.9188 1.5274 N.3 1 noname 0.0029 14 C9 4.3660 -5.2697 2.4398 C.2 1 noname 0.0470 15 N3 3.8681 -4.3208 3.3134 N.2 1 noname -0.2314 16 C10 3.9096 -6.6219 2.5037 C.2 1 noname 0.0121 17 C11 2.9215 -4.6173 4.2776 C.2 1 noname 0.0557 18 C12 2.9311 -6.9064 3.5078 C.2 1 noname 0.0319 19 N4 2.4653 -5.9163 4.3590 N.2 1 noname -0.2444 20 C13 2.4380 -8.2000 3.6323 C.2 1 noname -0.0298 21 C14 1.4870 -8.4909 4.6034 C.2 1 noname -0.0334 22 C15 2.8960 -9.2028 2.7856 C.2 1 noname -0.0334 23 C16 0.9940 -9.7845 4.7279 C.2 1 noname -0.0531 24 C17 2.4029 -10.4965 2.9101 C.2 1 noname -0.0531 25 C18 1.4519 -10.7873 3.8813 C.2 1 noname -0.0511 26 H1 5.6998 -2.4313 -3.0192 H 1 noname 0.1502 27 H2 5.3341 1.0337 -0.4161 H 1 noname 0.0440 28 H3 5.9841 1.6480 -1.9550 H 1 noname 0.0440 29 H4 4.5765 0.5585 -1.9550 H 1 noname 0.0440 30 H5 6.5639 -3.8060 -0.4607 H 1 noname 0.0656 31 H6 1.9347 -2.1734 0.2510 H 1 noname 0.0626 32 H7 2.7433 -0.1774 -1.2022 H 1 noname 0.0280 33 H8 3.9629 -0.5697 -2.4379 H 1 noname 0.0280 34 H9 2.3938 -1.4100 -2.4379 H 1 noname 0.0280 35 H10 2.8732 -3.9259 1.7337 H 1 noname 0.0639 36 H11 6.2117 -5.3079 1.4547 H 1 noname 0.1357 37 H12 4.2851 -7.3899 1.8275 H 1 noname 0.0679 38 H13 2.5459 -3.8495 4.9540 H 1 noname 0.1062 39 H14 1.1279 -7.7045 5.2673 H 1 noname 0.0629 40 H15 3.6417 -8.9747 2.0241 H 1 noname 0.0629 41 H16 0.2482 -10.0126 5.4894 H 1 noname 0.0622 42 H17 2.7620 -11.2828 2.2462 H 1 noname 0.0622 43 H18 1.0653 -11.8017 3.9789 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 11 13 1 13 11 12 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 5 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 10 34 1 37 12 35 1 38 13 36 1 39 16 37 1 40 17 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1