@MOLECULE DB06288 52 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.2333 -0.3553 3.8686 S 1 noname -0.0319 2 O1 2.6908 0.2153 4.1480 O.2 1 noname -0.1952 3 O2 0.2017 0.3076 4.8808 O.2 1 noname -0.1952 4 C1 0.7690 0.0188 2.2446 C.2 1 noname -0.0024 5 C2 1.2341 -2.1408 4.0962 C.3 1 noname 0.0590 6 C3 -0.4096 -0.5509 1.6596 C.2 1 noname 0.0590 7 C4 1.5464 0.9062 1.4390 C.2 1 noname 0.0586 8 C5 1.9141 -2.4855 5.4228 C.3 1 noname -0.0486 9 N1 -1.1571 -1.3768 2.4044 N.3 1 noname -0.1345 10 C6 -0.8275 -0.2770 0.3093 C.2 1 noname -0.0064 11 C7 1.1500 1.1956 0.0845 C.2 1 noname 0.0015 12 C8 -0.0268 0.6045 -0.4797 C.2 1 noname 0.0671 13 C9 1.8955 2.1227 -0.7872 C.2 1 noname 0.0180 14 O3 -0.3782 0.8799 -1.7537 O.3 1 noname -0.2649 15 O4 1.3838 2.8341 -1.6785 O.2 1 noname -0.2939 16 N2 3.3148 2.0894 -0.4590 N.3 1 noname -0.0750 17 C10 0.2254 -0.0643 -2.6258 C.3 1 noname 0.0423 18 C11 4.0368 2.9861 -1.3381 C.3 1 noname 0.0187 19 C12 5.4926 2.9351 -0.8848 C.3 1 noname 0.0226 20 N3 6.2894 3.8376 -1.6993 N.3 1 noname -0.2993 21 C13 6.1743 1.5737 -1.0685 C.3 1 noname -0.0351 22 C14 7.6415 3.4800 -1.2553 C.3 1 noname -0.0014 23 C15 6.0013 5.2197 -1.3195 C.3 1 noname -0.0043 24 C16 7.6495 1.9610 -1.0425 C.3 1 noname -0.0389 25 C17 6.8400 6.1696 -2.1769 C.3 1 noname -0.0524 26 H1 0.2102 -2.4907 4.2281 H 1 noname 0.0464 27 H2 1.8754 -2.6025 3.3455 H 1 noname 0.0464 28 H3 2.4428 1.3630 1.8583 H 1 noname 0.0648 29 H4 1.9699 -3.5686 5.5318 H 1 noname 0.0243 30 H5 2.9203 -2.0668 5.4348 H 1 noname 0.0243 31 H6 1.3364 -2.0668 6.2468 H 1 noname 0.0243 32 H7 -2.0873 -1.1011 2.6851 H 1 noname 0.1243 33 H8 -0.7903 -2.2750 2.6851 H 1 noname 0.1243 34 H9 -1.7293 -0.7267 -0.1062 H 1 noname 0.0667 35 H10 3.7352 1.5290 0.2685 H 1 noname 0.1313 36 H11 0.7197 -0.8377 -2.0379 H 1 noname 0.0535 37 H12 -0.5400 -0.5194 -3.2545 H 1 noname 0.0535 38 H13 0.9597 0.4393 -3.2545 H 1 noname 0.0535 39 H14 3.9743 2.5604 -2.3395 H 1 noname 0.0449 40 H15 3.6530 3.9882 -1.1469 H 1 noname 0.0449 41 H16 5.4761 3.2298 0.1645 H 1 noname 0.0480 42 H17 5.9652 0.9613 -0.1914 H 1 noname 0.0283 43 H18 5.9358 1.1994 -2.0641 H 1 noname 0.0283 44 H19 8.3125 3.7089 -2.0831 H 1 noname 0.0430 45 H20 7.7883 3.9578 -0.2866 H 1 noname 0.0430 46 H21 4.9541 5.3880 -1.5708 H 1 noname 0.0427 47 H22 6.3379 5.3239 -0.2880 H 1 noname 0.0427 48 H23 8.0285 1.7635 -0.0398 H 1 noname 0.0280 49 H24 8.1300 1.5025 -1.9069 H 1 noname 0.0280 50 H25 7.4204 6.8269 -1.5294 H 1 noname 0.0243 51 H26 7.5158 5.5903 -2.8061 H 1 noname 0.0243 52 H27 6.1815 6.7684 -2.8061 H 1 noname 0.0243 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 10 12 2 12 11 13 1 13 11 12 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 16 18 1 19 19 18 1 20 19 20 1 21 19 21 1 22 20 22 1 23 20 23 1 24 21 24 1 25 22 24 1 26 23 25 1 27 5 26 1 28 5 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 10 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 25 50 1 52 25 51 1 53 25 52 1 @SUBSTRUCTURE 1 noname 1