@MOLECULE DB01533 40 41 1 SMALL USER_CHARGES @ATOM 1 S1 2.1877 1.2078 -1.7777 S.3 1 noname -0.2191 2 C1 2.2560 -0.1572 -0.6674 C.2 1 noname 0.0273 3 C2 3.4884 0.7698 -2.8727 C.2 1 noname 0.0090 4 C3 1.3063 -0.4632 0.4247 C.2 1 noname 0.0077 5 C4 3.3291 -0.9289 -1.1507 C.2 1 noname -0.0176 6 C5 3.9619 -0.4287 -2.3087 C.2 1 noname -0.0251 7 C6 1.1598 0.5272 1.5072 C.2 1 noname 0.0273 8 C7 0.6074 -1.5948 0.4300 C.2 1 noname -0.0304 9 S2 0.0102 0.3823 2.8274 S.3 1 noname -0.2191 10 C8 1.7819 1.7602 1.7847 C.2 1 noname -0.0176 11 C9 0.7677 -2.5392 -0.6318 C.3 1 noname 0.0260 12 C10 0.4613 1.7716 3.8117 C.2 1 noname 0.0090 13 C11 1.4119 2.4046 2.9967 C.2 1 noname -0.0251 14 N1 -0.5148 -2.7381 -1.3049 N.3 1 noname -0.2976 15 C12 1.7935 -2.0089 -1.6355 C.3 1 noname -0.0459 16 C13 -1.4951 -3.2448 -0.3458 C.3 1 noname -0.0041 17 C14 -0.3509 -3.7036 -2.3904 C.3 1 noname -0.0041 18 C15 -2.8373 -3.4530 -1.0502 C.3 1 noname -0.0524 19 C16 0.1369 -5.0361 -1.8184 C.3 1 noname -0.0524 20 H1 3.9383 1.1835 -3.7752 H 1 noname 0.0739 21 H2 3.6477 -1.8498 -0.6623 H 1 noname 0.0637 22 H3 4.8013 -0.9584 -2.7593 H 1 noname 0.0631 23 H4 -0.0700 -1.7423 1.2711 H 1 noname 0.0599 24 H5 2.5104 2.1925 1.0987 H 1 noname 0.0637 25 H6 1.0756 -3.4811 -0.1778 H 1 noname 0.0509 26 H7 0.1911 2.1807 4.7852 H 1 noname 0.0739 27 H8 1.8459 3.3594 3.2933 H 1 noname 0.0631 28 H9 2.6360 -1.5733 -1.0982 H 1 noname 0.0249 29 H10 2.1464 -2.8283 -2.2616 H 1 noname 0.0249 30 H11 1.3290 -1.2471 -2.2616 H 1 noname 0.0249 31 H12 -1.1318 -4.2242 -0.0344 H 1 noname 0.0427 32 H13 -1.6301 -2.4537 0.3918 H 1 noname 0.0427 33 H14 -1.3478 -3.8669 -2.8000 H 1 noname 0.0427 34 H15 0.4416 -3.3088 -3.0261 H 1 noname 0.0427 35 H16 -3.6235 -3.5749 -0.3051 H 1 noname 0.0243 36 H17 -3.0586 -2.5867 -1.6736 H 1 noname 0.0243 37 H18 -2.7858 -4.3456 -1.6736 H 1 noname 0.0243 38 H19 0.1207 -4.9918 -0.7294 H 1 noname 0.0243 39 H20 -0.5169 -5.8390 -2.1591 H 1 noname 0.0243 40 H21 1.1545 -5.2270 -2.1591 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 4 8 2 8 5 6 1 9 7 9 1 10 7 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 12 13 2 17 14 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 3 20 1 22 5 21 1 23 6 22 1 24 8 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 @SUBSTRUCTURE 1 noname 1