@MOLECULE 57507899 44 46 1 SMALL USER_CHARGES @ATOM 1 I1 -8.4391 9.8494 4.0238 I 1 noname -0.0413 2 O1 -3.1807 1.2438 0.1895 O.3 1 noname -0.2432 3 O2 -1.7548 -0.6714 -0.0441 O.3 1 noname -0.2450 4 O3 -6.3629 5.1081 5.4297 O.3 1 noname -0.2784 5 O4 -6.3919 9.1545 1.7343 O.3 1 noname -0.2733 6 N1 -2.9971 3.8932 1.7325 N.3 1 noname -0.3122 7 C1 -3.8733 5.0484 1.9203 C.3 1 noname -0.0003 8 C2 -4.6693 4.8795 3.2160 C.3 1 noname 0.0268 9 C3 -2.2365 4.0546 0.4945 C.3 1 noname 0.0233 10 C4 -1.3615 2.9010 0.3070 C.2 1 noname -0.0067 11 C5 -5.5443 6.0330 3.4035 C.2 1 noname -0.0139 12 C6 -1.8827 1.5848 0.1972 C.2 1 noname 0.0381 13 C7 -1.0495 0.4664 0.0536 C.2 1 noname 0.0322 14 C8 0.0605 3.0464 0.2255 C.2 1 noname -0.0524 15 C9 -6.3701 6.1049 4.5193 C.2 1 noname -0.0097 16 C10 -5.5517 7.0594 2.4662 C.2 1 noname -0.0170 17 C11 0.3641 0.5863 -0.0004 C.2 1 noname -0.0181 18 C12 0.9091 1.9080 0.0729 C.2 1 noname -0.0587 19 C13 -3.0761 -0.1913 0.2740 C.3 1 noname 0.1587 20 C14 -6.3848 8.1577 2.6447 C.2 1 noname 0.0098 21 C15 -7.2031 7.2032 4.6978 C.2 1 noname 0.0017 22 C16 -7.2105 8.2296 3.7605 C.2 1 noname 0.0039 23 C17 -7.3307 4.1328 5.0712 C.3 1 noname 0.0423 24 C18 -7.3647 8.8782 0.7374 C.3 1 noname 0.0423 25 H1 -4.5614 5.1231 1.0783 H 1 noname 0.0431 26 H2 -3.2714 5.9552 1.9793 H 1 noname 0.0431 27 H3 -5.2712 3.9726 3.1570 H 1 noname 0.0330 28 H4 -3.9812 4.8047 4.0580 H 1 noname 0.0330 29 H5 -2.9246 4.1294 -0.3476 H 1 noname 0.0479 30 H6 -1.6346 4.9614 0.5534 H 1 noname 0.0479 31 H7 -2.3519 3.8231 2.5221 H 1 noname 0.1225 32 H8 0.4738 3.9775 0.2774 H 1 noname 0.0626 33 H9 -4.9458 7.0067 1.6473 H 1 noname 0.0654 34 H10 0.9651 -0.2332 -0.0875 H 1 noname 0.0651 35 H11 1.9191 2.0387 0.0151 H 1 noname 0.0623 36 H12 -3.8008 -0.6487 -0.3996 H 1 noname 0.0892 37 H13 -3.2636 -0.4577 1.3142 H 1 noname 0.0892 38 H14 -7.8091 7.2560 5.5167 H 1 noname 0.0662 39 H15 -7.3249 3.3279 5.8062 H 1 noname 0.0535 40 H16 -8.3182 4.5934 5.0446 H 1 noname 0.0535 41 H17 -7.0918 3.7283 4.0876 H 1 noname 0.0535 42 H18 -7.3705 9.6831 0.0024 H 1 noname 0.0535 43 H19 -8.3484 8.8023 1.2008 H 1 noname 0.0535 44 H20 -7.1220 7.9372 0.2439 H 1 noname 0.0535 @BOND 1 1 22 1 2 2 12 1 3 2 19 1 4 3 13 1 5 3 19 1 6 4 15 1 7 4 23 1 8 5 20 1 9 5 24 1 10 6 7 1 11 6 9 1 12 6 31 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 11 1 17 8 27 1 18 8 28 1 19 9 10 1 20 9 29 1 21 9 30 1 22 10 12 2 23 10 14 1 24 11 15 1 25 11 16 2 26 12 13 1 27 13 17 2 28 14 18 2 29 14 32 1 30 15 21 2 31 16 20 1 32 16 33 1 33 17 18 1 34 17 34 1 35 18 35 1 36 19 36 1 37 19 37 1 38 20 22 2 39 21 22 1 40 21 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @SUBSTRUCTURE 1 noname 1