@MOLECULE DB07526 54 55 1 SMALL USER_CHARGES @ATOM 1 S1 2.5761 -2.0957 -1.0980 S 1 noname -0.1149 2 O1 3.3357 -0.8065 -1.6356 O.2 1 noname -0.1979 3 O2 2.4409 -2.0101 0.4839 O.2 1 noname -0.1979 4 N1 0.9987 -2.1748 -1.8089 N.3 1 noname -0.0008 5 C1 3.4724 -3.5127 -1.5243 C.2 1 noname 0.0314 6 C2 0.0795 -1.3277 -1.0506 C.3 1 noname 0.0135 7 C3 3.2238 -4.1553 -2.7316 C.2 1 noname 0.0114 8 C4 4.4412 -4.0086 -0.6596 C.2 1 noname 0.0166 9 C5 -1.3140 -1.3975 -1.6785 C.3 1 noname -0.0381 10 C6 3.9439 -5.2938 -3.0741 C.2 1 noname -0.0294 11 C7 2.2551 -3.6594 -3.5962 C.2 1 noname -0.0610 12 C8 5.1613 -5.1471 -1.0022 C.2 1 noname -0.0301 13 C9 -2.2759 -0.5110 -0.8850 C.3 1 noname -0.0389 14 C10 3.6953 -5.9364 -4.2813 C.2 1 noname -0.0186 15 C11 4.9127 -5.7897 -2.2094 C.2 1 noname -0.0160 16 C12 2.0064 -4.3019 -4.8035 C.2 1 noname -0.0574 17 C13 -3.6694 -0.5808 -1.5129 C.3 1 noname 0.0027 18 N2 4.3896 -7.0339 -4.6115 N.3 1 noname -0.1356 19 C14 2.7266 -5.4404 -5.1460 C.2 1 noname -0.0631 20 N3 -4.5559 0.2361 -0.7817 N.3 1 noname -0.0802 21 C15 5.5501 -6.6605 -5.3199 C.3 1 noname -0.0087 22 C16 3.5924 -7.8682 -5.4218 C.3 1 noname -0.0087 23 C17 -5.8402 0.3304 -1.1521 C.2 1 noname 0.0376 24 O3 -6.6262 1.0546 -0.5038 O.2 1 noname -0.2967 25 C18 -6.3216 -0.4128 -2.3130 C.3 1 noname 0.0300 26 C19 -7.4344 -1.3696 -1.8804 C.3 1 noname -0.0015 27 S2 -8.0279 -2.2858 -3.3116 S.3 1 noname -0.1787 28 H1 0.6408 -2.6784 -2.6078 H 1 noname 0.1442 29 H2 0.0146 -1.7698 -0.0564 H 1 noname 0.0442 30 H3 0.4434 -0.3073 -1.1706 H 1 noname 0.0442 31 H4 4.6361 -3.5047 0.2870 H 1 noname 0.0639 32 H5 -1.2327 -0.9612 -2.6741 H 1 noname 0.0280 33 H6 -1.6615 -2.4238 -1.5600 H 1 noname 0.0280 34 H7 1.6903 -2.7666 -3.3276 H 1 noname 0.0629 35 H8 5.9210 -5.5360 -0.3241 H 1 noname 0.0623 36 H9 -2.3572 -0.9473 0.1105 H 1 noname 0.0280 37 H10 -1.9284 0.5153 -1.0036 H 1 noname 0.0280 38 H11 5.4774 -6.6825 -2.4780 H 1 noname 0.0629 39 H12 1.2468 -3.9130 -5.4815 H 1 noname 0.0623 40 H13 -3.6175 -0.1338 -2.5057 H 1 noname 0.0432 41 H14 -4.0463 -1.5964 -1.3916 H 1 noname 0.0432 42 H15 2.5316 -5.9443 -6.0927 H 1 noname 0.0639 43 H16 -4.2640 0.7664 0.0268 H 1 noname 0.1309 44 H17 6.3406 -6.4062 -4.6138 H 1 noname 0.0398 45 H18 5.8760 -7.4906 -5.9467 H 1 noname 0.0398 46 H19 5.3309 -5.7961 -5.9467 H 1 noname 0.0398 47 H20 2.9790 -8.5101 -4.7896 H 1 noname 0.0398 48 H21 2.9475 -7.2548 -6.0512 H 1 noname 0.0398 49 H22 4.2344 -8.4845 -6.0512 H 1 noname 0.0398 50 H23 -6.7643 0.3270 -2.9800 H 1 noname 0.0369 51 H24 -5.4804 -1.0177 -2.6515 H 1 noname 0.0369 52 H25 -6.9387 -2.0533 -1.1913 H 1 noname 0.0382 53 H26 -8.2226 -0.7087 -1.5198 H 1 noname 0.0382 54 H27 -7.9303 -3.5810 -3.0763 H 1 noname 0.1022 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 1 9 7 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 10 15 1 15 11 16 1 16 12 15 2 17 13 17 1 18 14 18 1 19 14 19 1 20 16 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 20 23 1 25 23 24 2 26 23 25 1 27 25 26 1 28 26 27 1 29 4 28 1 30 6 29 1 31 6 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 19 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 25 50 1 52 25 51 1 53 26 52 1 54 26 53 1 55 27 54 1 @SUBSTRUCTURE 1 noname 1