@MOLECULE DB04760 50 52 1 SMALL USER_CHARGES @ATOM 1 F1 0.1694 -1.4029 -1.0759 F 1 noname -0.1661 2 C1 0.6289 -0.1990 -0.8969 C.2 1 noname 0.0132 3 C2 1.3855 0.0709 0.2840 C.2 1 noname -0.0050 4 C3 0.3523 0.7886 -1.8909 C.2 1 noname -0.0091 5 C4 1.8991 1.3897 0.4768 C.2 1 noname -0.0442 6 C5 1.6284 -0.9770 1.2712 C.3 1 noname 0.0141 7 C6 0.8648 2.1082 -1.7004 C.2 1 noname -0.0477 8 C7 1.6426 2.3895 -0.5242 C.2 1 noname -0.0535 9 C8 2.1780 3.7309 -0.3359 C.3 1 noname 0.0282 10 N1 1.1429 4.4365 0.3887 N.3 1 noname -0.0651 11 C9 1.5306 5.8159 0.6597 C.2 1 noname 0.0452 12 O1 2.6171 6.3271 0.3123 O.2 1 noname -0.2848 13 C10 0.4695 6.5286 1.3991 C.2 1 noname 0.0772 14 N2 0.7410 7.8488 1.7058 N.2 1 noname -0.1731 15 C11 -0.7616 5.9051 1.7782 C.2 1 noname 0.0810 16 C12 -0.1405 8.6446 2.3872 C.2 1 noname 0.0802 17 C13 -1.6617 6.7363 2.4801 C.2 1 noname 0.0772 18 N3 -1.3128 8.0341 2.7426 N.2 1 noname -0.1731 19 C14 -2.8907 6.2416 2.9007 C.2 1 noname 0.0452 20 O2 -3.2034 5.0560 2.6580 O.2 1 noname -0.2848 21 N4 -3.7403 7.0358 3.5664 N.3 1 noname -0.0651 22 C15 -4.9870 6.5340 3.9931 C.3 1 noname 0.0282 23 C16 -5.7223 7.5856 4.6895 C.2 1 noname -0.0535 24 C17 -6.9869 7.3253 5.2043 C.2 1 noname -0.0442 25 C18 -5.1578 8.8472 4.8376 C.2 1 noname -0.0477 26 C19 -7.6870 8.3265 5.8673 C.2 1 noname -0.0050 27 C20 -5.8578 9.8484 5.5006 C.2 1 noname -0.0091 28 C21 -7.1225 9.5881 6.0155 C.2 1 noname 0.0132 29 C22 -9.0153 8.0531 6.4081 C.3 1 noname 0.0141 30 F2 -7.7777 10.5252 6.6360 F 1 noname -0.1661 31 H1 -0.2362 0.5410 -2.7743 H 1 noname 0.0653 32 H2 2.4756 1.6285 1.3706 H 1 noname 0.0629 33 H3 1.5319 -0.5609 2.2740 H 1 noname 0.0280 34 H4 0.9002 -1.7772 1.1383 H 1 noname 0.0280 35 H5 2.6342 -1.3753 1.1383 H 1 noname 0.0280 36 H6 0.6661 2.8855 -2.4383 H 1 noname 0.0627 37 H7 3.0478 3.6562 0.3167 H 1 noname 0.0483 38 H8 2.2715 4.1955 -1.3175 H 1 noname 0.0483 39 H9 0.2657 4.0211 0.6683 H 1 noname 0.1317 40 H10 -0.9980 4.8663 1.5476 H 1 noname 0.0671 41 H11 0.0748 9.6855 2.6284 H 1 noname 0.1061 42 H12 -3.4488 7.9868 3.7418 H 1 noname 0.1317 43 H13 -5.5433 6.2929 3.0873 H 1 noname 0.0483 44 H14 -4.7669 5.7536 4.7215 H 1 noname 0.0483 45 H15 -7.4296 6.3361 5.0882 H 1 noname 0.0629 46 H16 -4.1661 9.0513 4.4339 H 1 noname 0.0627 47 H17 -5.4152 10.8376 5.6168 H 1 noname 0.0653 48 H18 -8.9730 8.0618 7.4973 H 1 noname 0.0280 49 H19 -9.7117 8.8184 6.0654 H 1 noname 0.0280 50 H20 -9.3528 7.0750 6.0654 H 1 noname 0.0280 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 19 20 2 22 19 21 1 23 21 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 26 29 1 31 27 28 1 32 28 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 15 40 1 43 16 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 24 45 1 48 25 46 1 49 27 47 1 50 29 48 1 51 29 49 1 52 29 50 1 @SUBSTRUCTURE 1 noname 1