@MOLECULE 174685 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 7.4081 1.9696 -2.0056 F 1 noname -0.2089 2 C1 6.1916 2.5586 -2.2355 C.3 1 noname 0.2510 3 F2 6.3356 3.9220 -2.2305 F 1 noname -0.2089 4 C2 5.2093 2.1454 -1.1377 C.3 1 noname 0.0640 5 N1 3.9581 2.7511 -1.3742 N.3 1 noname -0.0637 6 C3 3.0978 2.3892 -0.4127 C.2 1 noname 0.0938 7 N2 2.3230 1.2828 -0.5433 N.2 1 noname -0.2320 8 N3 2.9705 3.1166 0.7267 N.2 1 noname -0.2386 9 C4 1.4327 0.8926 0.4143 C.2 1 noname 0.0509 10 C5 2.1120 2.8004 1.7566 C.2 1 noname 0.0562 11 N4 0.6674 -0.2252 0.2055 N.2 1 noname -0.2041 12 C6 1.2882 1.6426 1.6373 C.2 1 noname -0.0123 13 N5 2.1810 3.6095 2.8697 N.3 1 noname -0.0853 14 C7 -0.2430 -0.6891 1.1226 C.2 1 noname 0.0301 15 C8 0.3600 1.1583 2.6029 C.2 1 noname -0.0136 16 C9 1.2083 4.6574 3.1240 C.3 1 noname 0.0365 17 C10 3.3024 3.4144 3.7486 C.3 1 noname 0.0284 18 C11 -0.9941 -1.8249 0.8435 C.2 1 noname -0.0382 19 C12 -0.4162 -0.0101 2.3527 C.2 1 noname -0.0099 20 C13 1.8904 5.9834 3.6118 C.3 1 noname 0.0625 21 C14 0.2085 4.1800 4.1792 C.3 1 noname -0.0469 22 C15 4.1141 4.7366 3.8300 C.3 1 noname 0.0599 23 C16 -1.3234 -2.1347 -0.4709 C.2 1 noname -0.0113 24 C17 -1.4159 -2.6510 1.8788 C.2 1 noname -0.0221 25 O1 3.3513 5.9845 3.6544 O.3 1 noname -0.3783 26 C18 -2.0745 -3.2705 -0.7500 C.2 1 noname -0.0052 27 C19 -2.1670 -3.7868 1.5997 C.2 1 noname -0.0188 28 C20 -2.4963 -4.0965 0.2853 C.2 1 noname 0.0214 29 C21 -2.4205 -3.5959 -2.1306 C.3 1 noname 0.0708 30 O2 -3.2258 -5.1997 0.0142 O.3 1 noname -0.2736 31 O3 -3.8333 -3.6264 -2.2700 O.3 1 noname -0.3914 32 C22 -2.3563 -6.3028 -0.1940 C.3 1 noname 0.0423 33 H1 5.9036 2.2835 -3.2502 H 1 noname 0.1049 34 H2 5.0322 1.0735 -1.2260 H 1 noname 0.0492 35 H3 5.5587 2.5641 -0.1939 H 1 noname 0.0492 36 H4 3.7097 3.3661 -2.1358 H 1 noname 0.1314 37 H5 0.2420 1.6897 3.5472 H 1 noname 0.0632 38 H6 0.7190 4.8061 2.1614 H 1 noname 0.0492 39 H7 2.8732 3.2175 4.7310 H 1 noname 0.0459 40 H8 3.9253 2.6618 3.2652 H 1 noname 0.0459 41 H9 -1.1302 -0.3782 3.0895 H 1 noname 0.0645 42 H10 1.6509 6.7488 2.8737 H 1 noname 0.0582 43 H11 1.5995 6.1205 4.6533 H 1 noname 0.0582 44 H12 0.6107 4.3721 5.1739 H 1 noname 0.0247 45 H13 -0.7322 4.7171 4.0577 H 1 noname 0.0247 46 H14 0.0347 3.1109 4.0577 H 1 noname 0.0247 47 H15 4.4978 4.7990 4.8483 H 1 noname 0.0580 48 H16 4.8051 4.7250 2.9870 H 1 noname 0.0580 49 H17 -0.9927 -1.4869 -1.2828 H 1 noname 0.0634 50 H18 -1.1576 -2.4081 2.9095 H 1 noname 0.0630 51 H19 -2.4977 -4.4345 2.4116 H 1 noname 0.0650 52 H20 -2.0693 -2.7737 -2.7543 H 1 noname 0.0615 53 H21 -2.0724 -4.6112 -2.3205 H 1 noname 0.0615 54 H22 -4.2405 -3.6352 -1.4007 H 1 noname 0.2105 55 H23 -2.0405 -6.7034 0.7693 H 1 noname 0.0535 56 H24 -2.8793 -7.0768 -0.7555 H 1 noname 0.0535 57 H25 -1.4814 -5.9750 -0.7555 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 12 1 14 11 14 1 15 12 15 2 16 16 13 1 17 13 17 1 18 14 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 23 2 25 18 24 1 26 20 25 1 27 22 25 1 28 23 26 1 29 24 27 2 30 26 28 2 31 26 29 1 32 27 28 1 33 28 30 1 34 29 31 1 35 30 32 1 36 2 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 27 51 1 55 29 52 1 56 29 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1