@MOLECULE 72942033 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 -1.2843 -1.3291 1.0046 S.3 1 noname -0.0501 2 F1 1.4434 -2.5407 0.7602 F 1 noname -0.1609 3 F2 2.3997 0.1545 -3.8336 F 1 noname -0.1658 4 O1 -3.9872 -0.1696 -2.6293 O.2 1 noname -0.2633 5 O2 -6.4762 -0.2523 -1.5551 O.3 1 noname -0.2981 6 N1 -3.0614 -1.0963 -0.7960 N.3 1 noname 0.0930 7 N2 -1.8632 -1.1321 -1.3446 N.2 1 noname -0.2281 8 N3 -5.5244 -1.1712 -1.3852 N.3 1 noname 0.0345 9 N4 -3.9985 -5.9583 -0.3374 N.3 1 noname -0.3304 10 C1 -3.0905 -1.1811 0.6669 C.3 1 noname 0.1281 11 C2 -3.7189 -2.5136 1.1963 C.3 1 noname -0.0169 12 C3 -3.6045 0.1258 1.2827 C.2 1 noname -0.0405 13 C4 -3.3505 -3.8039 0.4202 C.3 1 noname -0.0379 14 C5 -0.7958 -1.2996 -0.6457 C.2 1 noname 0.0540 15 C6 -4.3514 -4.9311 0.6321 C.3 1 noname -0.0075 16 C7 -3.0581 1.3766 0.8512 C.2 1 noname -0.0478 17 C8 -4.6674 0.1926 2.2393 C.2 1 noname -0.0478 18 C9 -4.1810 -0.8616 -1.6067 C.2 1 noname 0.0591 19 C10 0.5256 -1.3392 -1.1070 C.2 1 noname 0.0411 20 C11 -3.5366 2.6078 1.3488 C.2 1 noname -0.0580 21 C12 -5.1698 1.4227 2.7080 C.2 1 noname -0.0580 22 C13 -4.5981 2.6316 2.2766 C.2 1 noname -0.0610 23 C14 1.6050 -1.8367 -0.3312 C.2 1 noname 0.0457 24 C15 0.8235 -0.7564 -2.3648 C.2 1 noname 0.0357 25 C16 -5.9657 -2.5300 -1.3170 C.3 1 noname 0.0224 26 C17 2.1532 -0.4834 -2.7270 C.2 1 noname 0.0282 27 C18 2.9348 -1.5629 -0.7069 C.2 1 noname 0.0168 28 C19 3.2070 -0.8560 -1.8841 C.2 1 noname 0.0164 29 C20 -6.7701 0.5426 -0.3932 C.3 1 noname 0.0582 30 H1 -4.7935 -2.3608 1.2215 H 1 noname 0.0299 31 H2 -3.4527 -2.6439 2.2452 H 1 noname 0.0299 32 H3 -3.2762 -3.5793 -0.6438 H 1 noname 0.0280 33 H4 -2.3507 -4.1353 0.7007 H 1 noname 0.0280 34 H5 -5.3578 -4.5669 0.4255 H 1 noname 0.0425 35 H6 -4.3092 -5.2947 1.6588 H 1 noname 0.0425 36 H7 -2.3064 1.4065 0.1555 H 1 noname 0.0626 37 H8 -5.1185 -0.6582 2.5873 H 1 noname 0.0626 38 H9 -3.1121 3.4861 1.0370 H 1 noname 0.0622 39 H10 -5.9630 1.4467 3.3598 H 1 noname 0.0622 40 H11 -4.9476 3.5277 2.6486 H 1 noname 0.0622 41 H12 -4.6395 -6.7488 -0.2448 H 1 noname 0.1184 42 H13 -4.0665 -5.5733 -1.2817 H 1 noname 0.1184 43 H14 0.0774 -0.4792 -3.0057 H 1 noname 0.0661 44 H15 -6.6513 -2.6476 -0.4778 H 1 noname 0.0425 45 H16 -6.4767 -2.7931 -2.2432 H 1 noname 0.0425 46 H17 -5.1055 -3.1849 -1.1779 H 1 noname 0.0425 47 H18 3.7015 -1.8661 -0.1123 H 1 noname 0.0654 48 H19 4.1707 -0.6133 -2.1181 H 1 noname 0.0654 49 H20 -7.5557 1.2593 -0.6326 H 1 noname 0.0551 50 H21 -7.1047 -0.1065 0.4160 H 1 noname 0.0551 51 H22 -5.8727 1.0776 -0.0825 H 1 noname 0.0551 @BOND 1 1 10 1 2 1 14 1 3 2 23 1 4 3 26 1 5 4 18 2 6 5 8 1 7 5 29 1 8 6 7 1 9 6 10 1 10 6 18 1 11 7 14 2 12 8 18 1 13 8 25 1 14 9 15 1 15 9 41 1 16 9 42 1 17 10 11 1 18 10 12 1 19 11 13 1 20 11 30 1 21 11 31 1 22 12 16 2 23 12 17 1 24 13 15 1 25 13 32 1 26 13 33 1 27 14 19 1 28 15 34 1 29 15 35 1 30 16 20 1 31 16 36 1 32 17 21 2 33 17 37 1 34 19 23 2 35 19 24 1 36 20 22 2 37 20 38 1 38 21 22 1 39 21 39 1 40 22 40 1 41 23 27 1 42 24 26 2 43 24 43 1 44 25 44 1 45 25 45 1 46 25 46 1 47 26 28 1 48 27 28 2 49 27 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1