@MOLECULE DB02055 29 29 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9710 -1.6819 -0.0423 S 1 noname -0.1188 2 O1 0.0498 -2.6539 0.6935 O.2 1 noname -0.1986 3 O2 -2.2458 -2.5086 -0.5111 O.2 1 noname -0.1986 4 N1 -1.4639 -0.4297 1.0480 N.3 1 noname -0.0013 5 C1 -0.2024 -0.9757 -1.4219 C.2 1 noname 0.0191 6 C2 -1.6321 -0.9890 2.3884 C.3 1 noname 0.0134 7 C3 0.4877 0.2242 -1.2947 C.2 1 noname 0.0117 8 C4 -0.2748 -1.6082 -2.6576 C.2 1 noname 0.0117 9 C5 -2.0675 0.1172 3.3515 C.3 1 noname -0.0395 10 C6 1.1052 0.7917 -2.4032 C.2 1 noname -0.0364 11 C7 0.3428 -1.0407 -3.7660 C.2 1 noname -0.0364 12 C8 -2.2434 -0.4680 4.7542 C.3 1 noname -0.0549 13 C9 1.0328 0.1592 -3.6389 C.2 1 noname -0.0309 14 C10 -2.6789 0.6381 5.7174 C.3 1 noname -0.0653 15 H1 -1.6405 0.5554 0.9121 H 1 noname 0.1442 16 H2 -2.4525 -1.7028 2.3150 H 1 noname 0.0442 17 H3 -0.6431 -1.3254 2.6995 H 1 noname 0.0442 18 H4 0.5444 0.7202 -0.3258 H 1 noname 0.0639 19 H5 -0.8159 -2.5491 -2.7573 H 1 noname 0.0639 20 H6 -1.2428 0.8277 3.4082 H 1 noname 0.0280 21 H7 -3.0522 0.4502 3.0237 H 1 noname 0.0280 22 H8 1.6463 1.7326 -2.3035 H 1 noname 0.0623 23 H9 0.2860 -1.5367 -4.7350 H 1 noname 0.0623 24 H10 -3.0681 -1.1785 4.6975 H 1 noname 0.0264 25 H11 -1.2587 -0.8011 5.0820 H 1 noname 0.0264 26 H12 1.5171 0.6042 -4.5081 H 1 noname 0.0622 27 H13 -2.5453 0.2988 6.7446 H 1 noname 0.0230 28 H14 -2.0726 1.5278 5.5469 H 1 noname 0.0230 29 H15 -3.7289 0.8758 5.5469 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 13 1 14 12 14 1 15 4 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @SUBSTRUCTURE 1 noname 1