@MOLECULE 118984448 31 33 1 SMALL USER_CHARGES @ATOM 1 S1 0.1374 2.2906 -0.0193 S.2 1 noname 0.1701 2 O1 0.9805 0.1753 1.0207 O.3 1 noname -0.3621 3 O2 0.2017 3.7678 0.5838 O.2 1 noname -0.3027 4 N1 0.1085 -0.3155 4.1906 N.3 1 noname -0.3003 5 C1 -0.2822 0.3362 1.7509 C.3 1 noname 0.0918 6 C2 -1.0144 -1.0850 1.9256 C.3 1 noname -0.0080 7 C3 0.1732 0.8147 3.2013 C.3 1 noname 0.0282 8 C4 -2.0919 -1.0860 3.1067 C.3 1 noname -0.0347 9 C5 0.0798 -2.1510 2.3584 C.3 1 noname -0.0347 10 C6 -1.1435 1.3267 0.9074 C.3 1 noname 0.0396 11 C7 -1.3619 -0.5666 4.4121 C.3 1 noname -0.0013 12 C8 0.8163 -1.5461 3.6238 C.3 1 noname -0.0013 13 C9 1.6257 1.3497 0.4899 C.3 1 noname 0.1139 14 C10 2.5874 2.0843 1.4403 C.3 1 noname -0.0315 15 H1 -1.4717 -1.4294 0.9981 H 1 noname 0.0333 16 H2 -0.4721 1.6272 3.5352 H 1 noname 0.0460 17 H3 1.1996 1.1618 3.0817 H 1 noname 0.0460 18 H4 -2.9088 -0.4100 2.8539 H 1 noname 0.0283 19 H5 -2.4674 -2.1023 3.2264 H 1 noname 0.0283 20 H6 -0.4114 -3.0839 2.6354 H 1 noname 0.0283 21 H7 0.8194 -2.3256 1.5770 H 1 noname 0.0283 22 H8 -1.7565 0.7654 0.2022 H 1 noname 0.0378 23 H9 -1.7765 1.9461 1.5428 H 1 noname 0.0378 24 H10 -1.8397 0.3512 4.7548 H 1 noname 0.0430 25 H11 -1.4992 -1.3542 5.1531 H 1 noname 0.0430 26 H12 0.8943 -2.3092 4.3981 H 1 noname 0.0430 27 H13 1.8102 -1.2199 3.3174 H 1 noname 0.0430 28 H14 2.2202 1.0314 -0.3556 H 1 noname 0.0683 29 H15 3.4313 1.4358 1.6758 H 1 noname 0.0261 30 H16 2.0619 2.3449 2.3590 H 1 noname 0.0261 31 H17 2.9503 2.9926 0.9592 H 1 noname 0.0261 @BOND 1 1 3 2 2 1 10 1 3 1 13 1 4 5 2 1 5 2 13 1 6 4 7 1 7 4 11 1 8 4 12 1 9 5 6 1 10 5 7 1 11 5 10 1 12 6 8 1 13 6 9 1 14 6 15 1 15 7 16 1 16 7 17 1 17 8 11 1 18 8 18 1 19 8 19 1 20 9 12 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 14 1 30 13 28 1 31 14 29 1 32 14 30 1 33 14 31 1 @SUBSTRUCTURE 1 noname 1