@MOLECULE DB01328 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 -5.9361 6.6656 -2.0277 S 1 noname 0.0348 2 O1 -6.4193 6.2010 -0.5859 O.2 1 noname -0.1554 3 O2 -5.1612 8.0487 -1.9068 O.2 1 noname -0.1554 4 O3 -7.2782 6.8582 -3.0366 O.3 1 noname -0.1413 5 C1 -4.8370 5.4208 -2.7223 C.3 1 noname 0.1718 6 N1 -4.1024 5.9834 -3.7862 N.3 1 noname 0.0815 7 N2 -4.5691 6.5010 -4.8757 N.2 1 noname -0.1668 8 C2 -2.7760 6.0960 -3.8851 C.2 1 noname 0.0821 9 N3 -3.5984 6.8970 -5.6351 N.2 1 noname -0.0802 10 S2 -1.6908 5.5961 -2.5893 S.3 1 noname -0.0358 11 N4 -2.4642 6.6546 -5.0629 N.2 1 noname -0.1026 12 C3 0.0270 5.7542 -3.2119 C.3 1 noname 0.0249 13 C4 0.9054 5.7668 -2.0817 C.2 1 noname 0.0146 14 C5 1.2623 4.5734 -1.5595 C.2 1 noname 0.0336 15 C6 1.3301 7.0687 -1.5565 C.3 1 noname 0.0189 16 N5 1.9994 4.4135 -0.4645 N.3 1 noname 0.0603 17 C7 0.8362 3.4525 -2.2011 C.2 1 noname 0.1010 18 S3 2.4604 6.9968 -0.0874 S.3 1 noname -0.1351 19 C8 2.9826 3.4517 -0.1635 C.2 1 noname 0.0861 20 C9 2.1895 5.3151 0.5979 C.3 1 noname 0.0924 21 O4 0.6242 2.4043 -1.5538 O.2 1 noname -0.2530 22 O5 0.6422 3.4718 -3.5369 O.3 1 noname -0.2142 23 O6 3.3693 2.3552 -0.6224 O.2 1 noname -0.2823 24 C10 3.3621 4.4059 1.0184 C.3 1 noname 0.1142 25 N6 4.7305 4.9664 0.9924 N.3 1 noname -0.0596 26 C11 5.0090 5.7045 2.2420 C.2 1 noname 0.0579 27 O7 4.2120 5.8762 3.1895 O.2 1 noname -0.2843 28 C12 6.4342 6.2163 2.1694 C.3 1 noname 0.1522 29 O8 7.3251 5.1186 2.0362 O.3 1 noname -0.3789 30 C13 6.7493 6.9536 3.3895 C.2 1 noname -0.0387 31 C14 7.1149 8.2928 3.3175 C.2 1 noname -0.0466 32 C15 6.6838 6.3164 4.6231 C.2 1 noname -0.0466 33 C16 7.4149 8.9947 4.4791 C.2 1 noname -0.0577 34 C17 6.9839 7.0184 5.7847 C.2 1 noname -0.0577 35 C18 7.3494 8.3575 5.7127 C.2 1 noname -0.0609 36 H1 -8.0672 6.9714 -2.5016 H 1 noname 0.2384 37 H2 -4.0548 5.1569 -2.0105 H 1 noname 0.0719 38 H3 -5.4080 4.6369 -3.2199 H 1 noname 0.0719 39 H4 0.3322 4.8546 -3.7464 H 1 noname 0.0432 40 H5 0.1912 6.7352 -3.6578 H 1 noname 0.0432 41 H6 1.8655 7.4708 -2.4166 H 1 noname 0.0428 42 H7 0.3698 7.4940 -1.2647 H 1 noname 0.0428 43 H8 1.4429 5.3921 1.3883 H 1 noname 0.0615 44 H9 0.5944 2.5714 -3.8664 H 1 noname 0.2217 45 H10 3.4788 4.0787 2.0515 H 1 noname 0.0592 46 H11 5.3829 4.8601 0.2288 H 1 noname 0.1320 47 H12 6.5970 6.8642 1.3080 H 1 noname 0.0750 48 H13 7.5794 4.8054 2.9073 H 1 noname 0.2116 49 H14 7.1662 8.7924 2.3501 H 1 noname 0.0626 50 H15 6.3972 5.2663 4.6795 H 1 noname 0.0626 51 H16 7.7015 10.0449 4.4227 H 1 noname 0.0622 52 H17 6.9325 6.5187 6.7521 H 1 noname 0.0622 53 H18 7.5846 8.9080 6.6236 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 2 22 17 22 1 23 20 18 1 24 19 23 2 25 19 24 1 26 20 24 1 27 24 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 28 29 1 32 28 30 1 33 30 31 2 34 30 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 12 39 1 43 12 40 1 44 15 41 1 45 15 42 1 46 20 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 28 47 1 51 29 48 1 52 31 49 1 53 32 50 1 54 33 51 1 55 34 52 1 56 35 53 1 @SUBSTRUCTURE 1 noname 1