@MOLECULE 71587720 31 30 1 SMALL USER_CHARGES @ATOM 1 S1 2.7331 0.2174 -1.6908 S.3 1 noname -0.1575 2 O1 3.6448 -0.6067 1.7363 O.3 1 noname -0.2129 3 O2 5.4458 -0.0244 0.5156 O.2 1 noname -0.2483 4 N1 4.0901 -3.0674 0.2268 N.3 1 noname -0.3164 5 N2 -0.1218 2.2552 -3.5230 N.2 1 noname -0.2721 6 N3 -1.5188 3.6384 -4.5940 N.3 1 noname -0.1446 7 C1 4.1010 -1.7339 -0.3724 C.3 1 noname 0.1087 8 C2 2.7197 -1.4244 -0.9531 C.3 1 noname 0.0208 9 C3 5.1462 -1.6849 -1.4886 C.3 1 noname -0.0366 10 C4 4.4325 -0.7443 0.6486 C.2 1 noname 0.1456 11 C5 1.1081 0.5815 -2.3740 C.3 1 noname 0.0131 12 C6 1.1195 1.9771 -3.0011 C.3 1 noname 0.0495 13 C7 -0.3362 3.3734 -4.0968 C.2 1 noname -0.0813 14 C8 0.7144 4.3383 -4.1976 C.3 1 noname -0.0124 15 H1 1.9751 -1.4593 -0.1579 H 1 noname 0.0404 16 H2 2.4722 -2.1632 -1.7153 H 1 noname 0.0404 17 H3 5.1543 -0.6906 -1.9354 H 1 noname 0.0255 18 H4 4.8986 -2.4237 -2.2509 H 1 noname 0.0255 19 H5 6.1302 -1.9053 -1.0749 H 1 noname 0.0255 20 H6 5.0127 -3.2741 0.6147 H 1 noname 0.1194 21 H7 3.3919 -3.1001 0.9725 H 1 noname 0.1194 22 H8 0.3635 0.5466 -1.5788 H 1 noname 0.0399 23 H9 0.8606 -0.1573 -3.1363 H 1 noname 0.0399 24 H10 1.3670 2.7159 -2.2389 H 1 noname 0.0523 25 H11 1.8641 2.0120 -3.7964 H 1 noname 0.0523 26 H12 3.5666 0.2649 2.1775 H 1 noname 0.2213 27 H13 0.4151 5.2556 -3.6906 H 1 noname 0.0306 28 H14 0.9122 4.5517 -5.2480 H 1 noname 0.0306 29 H15 1.6167 3.9431 -3.7310 H 1 noname 0.0306 30 H16 -2.1098 2.8844 -4.4419 H 1 noname 0.1254 31 H17 -1.8823 4.4267 -4.1612 H 1 noname 0.1254 @BOND 1 1 8 1 2 1 11 1 3 2 10 1 4 2 26 1 5 3 10 2 6 7 4 1 7 4 20 1 8 4 21 1 9 5 12 1 10 5 13 2 11 6 13 1 12 6 30 1 13 6 31 1 14 7 8 1 15 7 9 1 16 7 10 1 17 8 15 1 18 8 16 1 19 9 17 1 20 9 18 1 21 9 19 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 13 14 1 28 14 27 1 29 14 28 1 30 14 29 1 @SUBSTRUCTURE 1 noname 1