@MOLECULE DB01155 48 51 1 SMALL USER_CHARGES @ATOM 1 F1 0.5413 2.3865 -2.3705 F 1 noname -0.1560 2 C1 -0.1114 3.4673 -2.6841 C.2 1 noname 0.0413 3 C2 0.1808 4.7127 -2.0556 C.2 1 noname 0.0903 4 C3 -1.1330 3.4459 -3.6582 C.2 1 noname 0.0481 5 N1 -0.5325 5.8445 -2.3601 N.2 1 noname -0.2392 6 N2 1.2206 4.8589 -1.1879 N.3 1 noname -0.0750 7 C4 -1.8287 4.6265 -4.0074 C.2 1 noname -0.0023 8 C5 -1.5047 5.8366 -3.3033 C.2 1 noname 0.0452 9 C6 2.4845 5.3678 -1.6100 C.3 1 noname 0.0458 10 C7 1.0852 4.7515 0.2222 C.3 1 noname 0.0144 11 C8 -2.8338 4.7010 -5.0231 C.2 1 noname 0.1031 12 N3 -2.1486 6.9976 -3.5997 N.3 1 noname 0.0696 13 C9 3.3366 5.4803 -0.3454 C.2 1 noname 0.0742 14 C10 2.3348 5.3809 0.8188 C.3 1 noname 0.0264 15 O1 -3.1405 3.6754 -5.6684 O.2 1 noname -0.2874 16 C11 -3.4857 5.9312 -5.3038 C.2 1 noname 0.1041 17 C12 -3.1128 7.0849 -4.5632 C.2 1 noname 0.0077 18 C13 -1.8057 8.1614 -2.8812 C.3 1 noname -0.0139 19 N4 4.6012 5.6249 -0.2714 N.2 1 noname -0.2038 20 C14 2.0047 6.7851 1.3289 C.3 1 noname 0.0018 21 C15 -4.4689 6.0051 -6.2836 C.2 1 noname 0.1177 22 C16 -2.6915 8.2732 -1.6388 C.3 1 noname -0.0457 23 C17 -2.9944 9.1246 -2.8733 C.3 1 noname -0.0457 24 O2 5.2932 5.6904 -1.3283 O.3 1 noname -0.2023 25 N5 3.2058 7.3901 1.9023 N.3 1 noname -0.3297 26 O3 -5.0346 7.0942 -6.5205 O.2 1 noname -0.2534 27 O4 -4.8128 4.9004 -6.9793 O.3 1 noname -0.2151 28 C18 6.6626 5.8502 -0.9883 C.3 1 noname 0.0662 29 H1 -1.3880 2.5057 -4.1471 H 1 noname 0.0663 30 H2 2.9215 4.6075 -2.2574 H 1 noname 0.0499 31 H3 2.2993 6.3706 -1.9950 H 1 noname 0.0499 32 H4 0.2251 5.3627 0.4954 H 1 noname 0.0442 33 H5 1.0911 3.6857 0.4508 H 1 noname 0.0442 34 H6 2.7208 4.7969 1.6543 H 1 noname 0.0392 35 H7 -3.5757 8.0562 -4.7377 H 1 noname 0.0636 36 H8 -0.7419 8.2004 -3.1153 H 1 noname 0.0353 37 H9 1.7442 7.3960 0.4646 H 1 noname 0.0432 38 H10 1.2996 6.6781 2.1532 H 1 noname 0.0432 39 H11 -3.3683 7.4366 -1.4648 H 1 noname 0.0273 40 H12 -2.2546 8.8055 -0.7939 H 1 noname 0.0273 41 H13 -2.7444 10.1823 -2.7902 H 1 noname 0.0273 42 H14 -3.8581 8.8134 -3.4610 H 1 noname 0.0273 43 H15 4.0142 6.8179 2.1003 H 1 noname 0.1184 44 H16 3.2272 8.3803 2.1003 H 1 noname 0.1184 45 H17 -5.0329 4.1932 -6.3686 H 1 noname 0.2216 46 H18 6.7686 5.8626 0.0965 H 1 noname 0.0558 47 H19 7.2384 5.0214 -1.4002 H 1 noname 0.0558 48 H20 7.0321 6.7893 -1.4002 H 1 noname 0.0558 @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 6 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 9 13 1 14 10 14 1 15 11 15 2 16 11 16 1 17 12 17 1 18 12 18 1 19 13 19 2 20 13 14 1 21 14 20 1 22 16 21 1 23 16 17 2 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 22 23 1 31 24 28 1 32 4 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 14 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 27 45 1 49 28 46 1 50 28 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1