@MOLECULE DB04676 51 52 1 SMALL USER_CHARGES @ATOM 1 S1 2.5513 -2.0418 -1.1582 S 1 noname -0.1149 2 O1 3.2606 -0.7513 -1.7579 O.2 1 noname -0.1979 3 O2 2.4437 -1.9013 0.4220 O.2 1 noname -0.1979 4 N1 0.9638 -2.1944 -1.8337 N.3 1 noname -0.0008 5 C1 3.4823 -3.4462 -1.5502 C.2 1 noname 0.0314 6 C2 0.0337 -1.3476 -1.0886 C.3 1 noname 0.0134 7 C3 3.2306 -4.1405 -2.7278 C.2 1 noname 0.0114 8 C4 4.4821 -3.8803 -0.6876 C.2 1 noname 0.0166 9 C5 -1.3687 -1.4824 -1.6853 C.3 1 noname -0.0392 10 C6 3.9786 -5.2689 -3.0428 C.2 1 noname -0.0294 11 C7 2.2308 -3.7064 -3.5904 C.2 1 noname -0.0610 12 C8 5.2301 -5.0088 -1.0026 C.2 1 noname -0.0301 13 C9 -2.3421 -0.5962 -0.9056 C.3 1 noname -0.0500 14 C10 3.7268 -5.9632 -4.2204 C.2 1 noname -0.0186 15 C11 4.9784 -5.7030 -2.1802 C.2 1 noname -0.0160 16 C12 1.9790 -4.4007 -4.7679 C.2 1 noname -0.0574 17 C13 -3.7445 -0.7310 -1.5023 C.3 1 noname -0.0283 18 N2 4.4480 -7.0510 -4.5240 N.3 1 noname -0.1356 19 C14 2.7270 -5.5291 -5.0829 C.2 1 noname -0.0631 20 C15 -4.7179 0.1552 -0.7226 C.3 1 noname 0.0912 21 C16 5.5828 -6.6697 -5.2688 C.3 1 noname -0.0087 22 C17 3.6614 -7.9384 -5.2869 C.3 1 noname -0.0087 23 N3 -6.0579 0.0264 -1.2928 N.3 1 noname -0.3194 24 C18 -4.2844 1.5468 -0.8081 C.2 1 noname 0.1437 25 O3 -4.0042 2.1792 0.2331 O.2 1 noname -0.2496 26 O4 -4.1861 2.1504 -2.0116 O.3 1 noname -0.2140 27 H1 0.6063 -2.7380 -2.6062 H 1 noname 0.1442 28 H2 0.0013 -1.7541 -0.0778 H 1 noname 0.0442 29 H3 0.3638 -0.3219 -1.2532 H 1 noname 0.0442 30 H4 4.6795 -3.3359 0.2358 H 1 noname 0.0639 31 H5 -1.3198 -1.0813 -2.6976 H 1 noname 0.0280 32 H6 -1.6823 -2.5135 -1.5222 H 1 noname 0.0280 33 H7 1.6442 -2.8215 -3.3434 H 1 noname 0.0629 34 H8 6.0142 -5.3492 -0.3262 H 1 noname 0.0623 35 H9 -2.3910 -0.9973 0.1067 H 1 noname 0.0268 36 H10 -2.0286 0.4349 -1.0687 H 1 noname 0.0268 37 H11 5.5650 -6.5879 -2.4272 H 1 noname 0.0629 38 H12 1.1950 -4.0602 -5.4444 H 1 noname 0.0623 39 H13 -3.6956 -0.3299 -2.5146 H 1 noname 0.0288 40 H14 -4.0580 -1.7621 -1.3392 H 1 noname 0.0288 41 H15 2.5296 -6.0735 -6.0064 H 1 noname 0.0639 42 H16 -4.7670 -0.1210 0.3307 H 1 noname 0.0571 43 H17 6.3899 -6.3986 -4.5882 H 1 noname 0.0398 44 H18 5.9014 -7.5016 -5.8971 H 1 noname 0.0398 45 H19 5.3345 -5.8143 -5.8971 H 1 noname 0.0398 46 H20 3.0899 -8.5832 -4.6193 H 1 noname 0.0398 47 H21 2.9772 -7.3687 -5.9157 H 1 noname 0.0398 48 H22 4.3092 -8.5493 -5.9157 H 1 noname 0.0398 49 H23 -6.6045 0.8525 -1.4897 H 1 noname 0.1191 50 H24 -6.4371 -0.8888 -1.4897 H 1 noname 0.1191 51 H25 -4.1299 1.4840 -2.7002 H 1 noname 0.2213 @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 20 24 1 26 24 25 2 27 24 26 1 28 4 27 1 29 6 28 1 30 6 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 26 51 1 @SUBSTRUCTURE 1 noname 1