@MOLECULE 85923803 32 31 1 SMALL USER_CHARGES @ATOM 1 S1 1.5122 -1.1478 -0.3313 S.3 1 noname -0.0235 2 O1 0.3101 0.8554 0.7912 O.2 1 noname -0.2805 3 O2 5.4282 -0.4451 0.0745 O.3 1 noname -0.3954 4 N1 -1.0966 -0.6665 -0.0680 N.3 1 noname -0.0552 5 C1 -2.2125 0.0862 0.3519 C.3 1 noname 0.0063 6 C2 -1.2850 -1.8844 -0.7531 C.3 1 noname 0.0063 7 C3 -2.6126 1.0652 -0.7537 C.3 1 noname -0.0427 8 C4 -1.3566 -3.0317 0.2567 C.3 1 noname -0.0427 9 C5 0.1430 -0.2243 0.1839 C.2 1 noname 0.0481 10 C6 -1.5611 -4.3532 -0.4867 C.3 1 noname -0.0641 11 C7 -3.8235 1.8819 -0.2980 C.3 1 noname -0.0641 12 C8 3.0244 -0.2984 0.1503 C.3 1 noname 0.0254 13 C9 4.2353 -1.1151 -0.3054 C.3 1 noname 0.0527 14 H1 -2.2143 -1.8417 -1.3211 H 1 noname 0.0435 15 H2 -0.4503 -2.0512 -1.4339 H 1 noname 0.0435 16 H3 -3.0453 -0.5850 0.5618 H 1 noname 0.0435 17 H4 -1.9573 0.6417 1.2543 H 1 noname 0.0435 18 H5 -2.1913 -2.8649 0.9375 H 1 noname 0.0277 19 H6 -0.4273 -3.0743 0.8247 H 1 noname 0.0277 20 H7 -2.8678 0.5096 -1.6561 H 1 noname 0.0277 21 H8 -1.7798 1.7364 -0.9636 H 1 noname 0.0277 22 H9 -4.1086 2.5793 -1.0857 H 1 noname 0.0231 23 H10 -4.6563 1.2107 -0.0881 H 1 noname 0.0231 24 H11 -3.5683 2.4374 0.6044 H 1 noname 0.0231 25 H12 -1.6121 -5.1706 0.2326 H 1 noname 0.0231 26 H13 -2.4904 -4.3106 -1.0547 H 1 noname 0.0231 27 H14 -0.7264 -4.5200 -1.1676 H 1 noname 0.0231 28 H15 3.0488 -0.1864 1.2342 H 1 noname 0.0409 29 H16 3.0531 0.6857 -0.3175 H 1 noname 0.0409 30 H17 4.2066 -2.0992 0.1623 H 1 noname 0.0572 31 H18 4.2109 -1.2271 -1.3894 H 1 noname 0.0572 32 H19 6.2039 -0.9682 -0.2174 H 1 noname 0.2100 @BOND 1 1 9 1 2 1 12 1 3 2 9 2 4 3 13 1 5 3 32 1 6 4 5 1 7 4 6 1 8 4 9 1 9 5 7 1 10 5 16 1 11 5 17 1 12 6 8 1 13 6 14 1 14 6 15 1 15 7 11 1 16 7 20 1 17 7 21 1 18 8 10 1 19 8 18 1 20 8 19 1 21 10 25 1 22 10 26 1 23 10 27 1 24 11 22 1 25 11 23 1 26 11 24 1 27 12 13 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 @SUBSTRUCTURE 1 noname 1