@MOLECULE DB07048 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.4665 -0.4656 4.4123 S 1 noname -0.1220 2 O1 2.0957 0.9443 4.7923 O.2 1 noname -0.1997 3 O2 0.4295 -0.9032 5.5354 O.2 1 noname -0.1997 4 N1 2.7267 -1.6482 4.2977 N.3 1 noname -0.0107 5 C1 0.6514 -0.3422 2.8914 C.2 1 noname 0.0214 6 C2 0.9257 0.7724 2.0348 C.2 1 noname 0.0184 7 C3 -0.2797 -1.3500 2.5137 C.2 1 noname 0.0139 8 C4 0.2636 0.7961 0.7779 C.2 1 noname -0.0232 9 C5 -0.9741 -1.2867 1.2626 C.2 1 noname -0.0293 10 C6 -0.6561 -0.2001 0.4046 C.2 1 noname -0.0185 11 C7 0.4335 1.7967 -0.2701 C.3 1 noname -0.0113 12 C8 -1.1933 0.0323 -0.9317 C.3 1 noname -0.0113 13 C9 -0.2888 1.1571 -1.4719 C.3 1 noname 0.0221 14 N2 0.6751 0.6350 -2.4484 N.3 1 noname -0.0768 15 C10 0.6788 1.1048 -3.7033 C.2 1 noname 0.0398 16 O3 1.4995 0.6603 -4.5347 O.2 1 noname -0.2956 17 C11 -0.2758 2.1361 -4.0995 C.3 1 noname 0.0327 18 C12 0.4823 3.3785 -4.5713 C.3 1 noname -0.0424 19 C13 -1.1516 1.6099 -5.2383 C.3 1 noname -0.0424 20 C14 1.3581 3.9047 -3.4324 C.3 1 noname -0.0554 21 C15 -1.9096 0.3675 -4.7665 C.3 1 noname -0.0554 22 C16 2.1161 5.1472 -3.9043 C.3 1 noname -0.0653 23 C17 -2.7854 -0.1587 -5.9054 C.3 1 noname -0.0653 24 H1 2.4956 -2.6308 4.2643 H 1 noname 0.1404 25 H2 3.6927 -1.3552 4.2643 H 1 noname 0.1404 26 H3 1.6096 1.5692 2.3271 H 1 noname 0.0642 27 H4 -0.4637 -2.1826 3.1927 H 1 noname 0.0639 28 H5 -1.7136 -2.0342 0.9753 H 1 noname 0.0626 29 H6 -0.1132 2.6876 0.0390 H 1 noname 0.0332 30 H7 1.4993 1.8600 -0.4896 H 1 noname 0.0332 31 H8 -1.0198 -0.8726 -1.5139 H 1 noname 0.0332 32 H9 -2.2058 0.4180 -0.8126 H 1 noname 0.0332 33 H10 -0.8616 1.8954 -2.0330 H 1 noname 0.0476 34 H11 1.3637 -0.0764 -2.2487 H 1 noname 0.1313 35 H12 -0.8806 2.3637 -3.2217 H 1 noname 0.0397 36 H13 1.1573 3.0535 -5.3630 H 1 noname 0.0274 37 H14 -0.2655 4.1455 -4.7733 H 1 noname 0.0274 38 H15 -1.8993 2.3768 -5.4404 H 1 noname 0.0274 39 H16 -0.4765 1.2849 -6.0300 H 1 noname 0.0274 40 H17 0.6830 4.2297 -2.6407 H 1 noname 0.0264 41 H18 2.1058 3.1378 -3.2304 H 1 noname 0.0264 42 H19 -1.1619 -0.3995 -4.5645 H 1 noname 0.0264 43 H20 -2.5847 0.6925 -3.9748 H 1 noname 0.0264 44 H21 2.4612 5.7127 -3.0387 H 1 noname 0.0230 45 H22 2.9733 4.8434 -4.5051 H 1 noname 0.0230 46 H23 1.4538 5.7705 -4.5051 H 1 noname 0.0230 47 H24 -2.7780 -1.2486 -5.8957 H 1 noname 0.0230 48 H25 -3.8066 0.1988 -5.7733 H 1 noname 0.0230 49 H26 -2.3956 0.1988 -6.8584 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 10 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 4 24 1 26 4 25 1 27 6 26 1 28 7 27 1 29 9 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 17 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @SUBSTRUCTURE 1 noname 1