@MOLECULE DB06954 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3770 8.3585 -4.4964 S 1 noname -0.0681 2 O1 0.5078 9.1809 -3.4312 O.2 1 noname -0.2005 3 O2 -1.8077 9.0418 -4.7325 O.2 1 noname -0.2005 4 C1 -0.4896 6.6452 -4.0218 C.2 1 noname 0.0396 5 C2 0.4843 8.0610 -6.0067 C.2 1 noname 0.1045 6 C3 0.2404 5.9710 -5.0462 C.2 1 noname 0.0317 7 C4 -1.1562 5.9503 -2.9733 C.2 1 noname 0.0654 8 C5 0.7445 6.7563 -6.0701 C.2 1 noname 0.0284 9 C6 0.8959 8.9668 -7.0458 C.3 1 noname -0.0111 10 C7 0.3575 4.5569 -5.0539 C.2 1 noname -0.0114 11 C8 -1.0443 4.5252 -3.0033 C.2 1 noname 0.0374 12 C9 -0.2660 9.6316 -7.8048 C.3 1 noname -0.0364 13 C10 -0.3016 3.8417 -4.0158 C.2 1 noname 0.0268 14 O3 -1.6600 3.8015 -2.0443 O.3 1 noname -0.1023 15 C11 0.2888 11.0293 -8.1890 C.3 1 noname -0.0501 16 C12 -0.7471 8.8060 -9.0483 C.3 1 noname -0.0501 17 S2 -3.2264 3.4158 -2.5482 S 1 noname -0.0560 18 C13 -0.6670 12.0622 -8.8277 C.3 1 noname -0.0530 19 C14 -2.0534 9.2826 -9.7710 C.3 1 noname -0.0530 20 O4 -3.4824 1.8605 -2.3394 O.2 1 noname -0.1606 21 O5 -4.2781 4.2457 -1.6918 O.2 1 noname -0.1606 22 N1 -3.4072 3.8107 -4.2249 N.3 1 noname 0.0254 23 C15 -0.9349 11.7253 -10.2914 C.3 1 noname -0.0533 24 C16 -2.0796 10.7052 -10.4331 C.3 1 noname -0.0533 25 H1 -1.7154 6.4748 -2.1986 H 1 noname 0.0667 26 H2 1.3283 6.3594 -6.9006 H 1 noname 0.0642 27 H3 1.4280 9.7593 -6.5196 H 1 noname 0.0328 28 H4 1.4250 8.3368 -7.7608 H 1 noname 0.0328 29 H5 0.9299 4.0416 -5.8252 H 1 noname 0.0630 30 H6 -1.1560 9.6985 -7.1791 H 1 noname 0.0306 31 H7 -0.2365 2.7538 -3.9958 H 1 noname 0.0650 32 H8 0.5888 11.4799 -7.2429 H 1 noname 0.0269 33 H9 1.0345 10.8313 -8.9590 H 1 noname 0.0269 34 H10 0.0441 8.9226 -9.7890 H 1 noname 0.0269 35 H11 -0.9857 7.8172 -8.6566 H 1 noname 0.0269 36 H12 -1.6227 11.9647 -8.3127 H 1 noname 0.0266 37 H13 -0.1421 13.0175 -8.8260 H 1 noname 0.0266 38 H14 -2.1789 8.5879 -10.6014 H 1 noname 0.0266 39 H15 -2.8040 9.3301 -8.9820 H 1 noname 0.0266 40 H16 -4.3296 3.9258 -4.6199 H 1 noname 0.1423 41 H17 -2.5903 3.9258 -4.8075 H 1 noname 0.1423 42 H18 -1.2821 12.6476 -10.7571 H 1 noname 0.0266 43 H19 -0.0344 11.2340 -10.6600 H 1 noname 0.0266 44 H20 -2.1020 10.5011 -11.5036 H 1 noname 0.0266 45 H21 -2.9219 11.2063 -9.9561 H 1 noname 0.0266 @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 2 8 5 9 1 9 6 10 1 10 6 8 1 11 7 11 2 12 9 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 2 23 17 22 1 24 18 23 1 25 19 24 1 26 23 24 1 27 7 25 1 28 8 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1