@MOLECULE 109374197 30 30 1 SMALL USER_CHARGES @ATOM 1 S1 -1.4103 -1.7301 0.8058 S 1 noname -0.0643 2 O1 -2.7148 -1.3906 1.8252 O.3 1 noname -0.1416 3 O2 -0.9650 -3.2440 1.0011 O.2 1 noname -0.1623 4 O3 -1.8440 -1.4960 -0.7058 O.2 1 noname -0.1623 5 N1 -0.0859 -0.6840 1.1951 N.3 1 noname 0.0420 6 C1 -0.4781 0.7053 0.9642 C.3 1 noname 0.0296 7 C2 -0.8684 0.8947 -0.5427 C.3 1 noname -0.0361 8 C3 0.6143 1.6629 1.5581 C.3 1 noname -0.0361 9 C4 -0.5612 2.3065 -1.1259 C.3 1 noname -0.0517 10 C5 1.5555 2.3160 0.4991 C.3 1 noname -0.0517 11 C6 0.8453 2.8933 -0.7690 C.3 1 noname -0.0532 12 C7 1.0604 -1.0138 0.3497 C.3 1 noname 0.0158 13 C8 1.4708 -2.4677 0.5913 C.3 1 noname -0.0510 14 H1 -1.3682 0.8855 1.5670 H 1 noname 0.0482 15 H2 -1.9265 0.6693 -0.6750 H 1 noname 0.0283 16 H3 -0.2437 0.1985 -1.1022 H 1 noname 0.0283 17 H4 0.1320 2.4437 2.1462 H 1 noname 0.0283 18 H5 1.2142 1.1180 2.2870 H 1 noname 0.0283 19 H6 -1.3367 3.0056 -0.8127 H 1 noname 0.0267 20 H7 -0.6676 2.2736 -2.2102 H 1 noname 0.0267 21 H8 2.1469 3.0996 0.9727 H 1 noname 0.0267 22 H9 2.1935 1.5099 0.1367 H 1 noname 0.0267 23 H10 0.7757 3.9778 -0.6844 H 1 noname 0.0266 24 H11 1.5225 2.6822 -1.5966 H 1 noname 0.0266 25 H12 0.7891 -0.8821 -0.6978 H 1 noname 0.0443 26 H13 1.8938 -0.3554 0.5946 H 1 noname 0.0443 27 H14 2.3254 -2.7136 -0.0390 H 1 noname 0.0244 28 H15 0.6373 -3.1261 0.3463 H 1 noname 0.0244 29 H16 1.7421 -2.5994 1.6388 H 1 noname 0.0244 30 H17 -2.4276 -1.4654 2.7592 H 1 noname 0.2398 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 5 1 5 2 30 1 6 5 6 1 7 5 12 1 8 6 7 1 9 6 8 1 10 6 14 1 11 7 9 1 12 7 15 1 13 7 16 1 14 8 10 1 15 8 17 1 16 8 18 1 17 9 11 1 18 9 19 1 19 9 20 1 20 10 11 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 12 13 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 @SUBSTRUCTURE 1 noname 1