@MOLECULE DB03642 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 2.4411 11.0001 -0.1978 S 1 noname -0.0869 2 O1 3.6833 11.7308 -0.8985 O.2 1 noname -0.1884 3 O2 1.0798 11.7497 -0.5796 O.2 1 noname -0.1884 4 N1 2.3679 9.3171 -0.6940 N.3 1 noname 0.0205 5 C1 2.6652 11.0566 1.5358 C.2 1 noname 0.0746 6 C2 3.7426 8.8212 -0.8934 C.3 1 noname 0.0776 7 C3 1.4425 9.2073 -1.8483 C.3 1 noname 0.0172 8 N2 1.5935 10.7366 2.3555 N.2 1 noname -0.1876 9 C4 3.9324 11.4349 2.0379 C.2 1 noname 0.0420 10 C5 3.7504 7.3514 -0.4622 C.2 1 noname 0.1615 11 C6 1.2019 7.8218 -2.5043 C.3 1 noname -0.0365 12 C7 1.6971 10.7679 3.7285 C.2 1 noname 0.0188 13 C8 4.0635 11.4749 3.4567 C.2 1 noname -0.0178 14 O3 4.1962 6.9568 0.6369 O.2 1 noname -0.2847 15 C9 3.1469 6.4036 -1.5322 C.3 1 noname 0.1123 16 C10 1.6075 6.5373 -1.7288 C.3 1 noname -0.0221 17 C11 2.9536 11.1434 4.3085 C.2 1 noname -0.0024 18 N3 3.5660 5.1788 -1.0675 N.2 1 noname -0.2146 19 C12 4.0976 4.2008 -1.6966 C.2 1 noname 0.0336 20 O4 4.1917 4.1182 -3.0107 O.3 1 noname -0.2583 21 C13 4.5801 3.2009 -0.7781 C.3 1 noname 0.1168 22 N4 3.7708 2.1038 -0.5495 N.2 1 noname -0.2040 23 C14 5.9643 2.7778 -1.2700 C.3 1 noname -0.0204 24 C15 2.5725 2.2207 -0.1139 C.2 1 noname 0.0459 25 C16 6.5348 1.7117 -0.3324 C.3 1 noname -0.0446 26 O5 2.0869 3.4162 0.1642 O.3 1 noname -0.2505 27 C17 1.8007 1.1195 0.0626 C.2 1 noname 0.0840 28 C18 7.9201 1.2882 -0.8247 C.3 1 noname -0.0627 29 C19 6.6491 2.2845 1.0817 C.3 1 noname -0.0627 30 O6 2.2687 -0.1520 0.1724 O.3 1 noname -0.3355 31 C20 0.4071 1.1755 0.0573 C.2 1 noname 0.0396 32 C21 1.1854 -0.9544 0.2308 C.2 1 noname 0.0427 33 C22 0.0228 -0.1530 0.1485 C.2 1 noname 0.0133 34 C23 1.1205 -2.3727 0.3422 C.2 1 noname -0.0035 35 C24 -1.2854 -0.7134 0.1579 C.2 1 noname -0.0323 36 C25 -0.1878 -2.9467 0.3598 C.2 1 noname -0.0435 37 C26 -1.3648 -2.1349 0.2669 C.2 1 noname -0.0521 38 H1 3.9368 8.8578 -1.9654 H 1 noname 0.0527 39 H2 4.3793 9.3767 -0.2049 H 1 noname 0.0527 40 H3 0.4796 9.5063 -1.4342 H 1 noname 0.0445 41 H4 1.9180 9.8165 -2.6170 H 1 noname 0.0445 42 H5 4.7588 11.6811 1.3712 H 1 noname 0.0656 43 H6 0.1193 7.7512 -2.6098 H 1 noname 0.0281 44 H7 1.8369 7.8224 -3.3902 H 1 noname 0.0281 45 H8 0.8250 10.5076 4.3283 H 1 noname 0.0839 46 H9 5.0201 11.7613 3.8938 H 1 noname 0.0624 47 H10 3.5377 6.5119 -2.5440 H 1 noname 0.0635 48 H11 1.1844 6.6441 -0.7299 H 1 noname 0.0293 49 H12 1.3105 5.6997 -2.3598 H 1 noname 0.0293 50 H13 3.0647 11.1766 5.3924 H 1 noname 0.0638 51 H14 4.2104 3.1948 -3.2727 H 1 noname 0.2196 52 H15 4.5025 3.6391 0.2169 H 1 noname 0.0642 53 H16 5.8211 2.3005 -2.2394 H 1 noname 0.0296 54 H17 6.6097 3.6518 -1.1827 H 1 noname 0.0296 55 H18 5.8728 0.8458 -0.3212 H 1 noname 0.0298 56 H19 2.0409 3.5294 1.1164 H 1 noname 0.2199 57 H20 8.5653 1.0909 0.0314 H 1 noname 0.0233 58 H21 7.8308 0.3848 -1.4281 H 1 noname 0.0233 59 H22 8.3512 2.0870 -1.4281 H 1 noname 0.0233 60 H23 6.7073 1.4677 1.8010 H 1 noname 0.0233 61 H24 7.5478 2.8970 1.1540 H 1 noname 0.0233 62 H25 5.7737 2.8970 1.2975 H 1 noname 0.0233 63 H26 -0.2339 2.0550 -0.0040 H 1 noname 0.0659 64 H27 2.0204 -2.9839 0.4100 H 1 noname 0.0650 65 H28 -2.1760 -0.0891 0.0856 H 1 noname 0.0629 66 H29 -0.2902 -4.0284 0.4461 H 1 noname 0.0623 67 H30 -2.3454 -2.6108 0.2796 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 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 2 14 10 15 1 15 11 16 1 16 12 17 2 17 13 17 1 18 15 18 1 19 15 16 1 20 18 19 2 21 19 20 1 22 19 21 1 23 21 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 24 26 1 28 24 27 1 29 25 28 1 30 25 29 1 31 27 30 1 32 27 31 2 33 30 32 1 34 31 33 1 35 32 34 1 36 32 33 2 37 33 35 1 38 34 36 2 39 35 37 2 40 36 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 9 42 1 46 11 43 1 47 11 44 1 48 12 45 1 49 13 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 20 51 1 55 21 52 1 56 23 53 1 57 23 54 1 58 25 55 1 59 26 56 1 60 28 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 29 61 1 65 29 62 1 66 31 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1