@MOLECULE 174338 61 65 1 SMALL USER_CHARGES @ATOM 1 F1 6.1948 3.3284 2.7947 F 1 noname -0.1619 2 C1 4.9706 2.8881 2.7836 C.2 1 noname 0.0437 3 C2 4.1797 3.1113 1.6127 C.2 1 noname 0.0170 4 C3 4.4844 2.2058 3.9424 C.2 1 noname 0.0033 5 C4 2.8366 2.6337 1.6098 C.2 1 noname -0.0046 6 C5 4.7319 3.8079 0.4545 C.3 1 noname 0.0711 7 C6 3.1421 1.7303 3.9189 C.2 1 noname -0.0156 8 C7 2.2986 1.9450 2.7603 C.2 1 noname -0.0293 9 O1 5.8553 3.0918 -0.0372 O.3 1 noname -0.3914 10 C8 0.9327 1.5296 2.7179 C.2 1 noname 0.0302 11 N1 0.3333 1.2343 1.5079 N.2 1 noname -0.2035 12 C9 0.1355 1.4683 3.9090 C.2 1 noname -0.0094 13 C10 -0.9753 0.8958 1.3639 C.2 1 noname 0.0514 14 C11 -1.2050 1.1010 3.8186 C.2 1 noname -0.0134 15 N2 -1.5452 0.6849 0.1367 N.2 1 noname -0.2299 16 C12 -1.7592 0.8077 2.5453 C.2 1 noname -0.0109 17 C13 -2.8693 0.3574 -0.0042 C.2 1 noname 0.0954 18 C14 -3.1051 0.4564 2.3568 C.2 1 noname 0.0567 19 N3 -3.5897 0.2451 1.1252 N.2 1 noname -0.2366 20 N4 -3.5795 0.1603 -1.1597 N.3 1 noname -0.0528 21 N5 -4.0166 0.4278 3.3043 N.3 1 noname -0.0852 22 C15 -3.4239 1.0934 -2.2617 C.3 1 noname 0.0380 23 C16 -4.6144 -0.8739 -1.1952 C.3 1 noname 0.0299 24 C17 -4.2574 -0.7744 4.0427 C.3 1 noname 0.0365 25 C18 -4.8410 1.5886 3.3592 C.3 1 noname 0.0284 26 C19 -4.7993 1.5409 -2.8571 C.3 1 noname 0.0625 27 C20 -2.5932 0.5033 -3.4129 C.3 1 noname -0.0468 28 C21 -5.9999 -0.2448 -1.5298 C.3 1 noname 0.0600 29 C22 -5.7741 -0.9288 4.4243 C.3 1 noname 0.0625 30 C23 -3.4091 -0.7693 5.3160 C.3 1 noname -0.0469 31 C24 -6.2985 1.1257 3.0211 C.3 1 noname 0.0599 32 O2 -5.9666 1.1035 -2.0952 O.3 1 noname -0.3783 33 O3 -6.7219 -0.1596 3.6044 O.3 1 noname -0.3783 34 H1 5.1174 2.0529 4.8165 H 1 noname 0.0653 35 H2 2.2196 2.7955 0.7259 H 1 noname 0.0634 36 H3 3.9789 3.7736 -0.3328 H 1 noname 0.0616 37 H4 5.1107 4.7680 0.8049 H 1 noname 0.0616 38 H5 2.7588 1.2001 4.7907 H 1 noname 0.0630 39 H6 6.3727 2.7620 0.7011 H 1 noname 0.2105 40 H7 0.5509 1.7023 4.8891 H 1 noname 0.0645 41 H8 -1.8075 1.0442 4.7252 H 1 noname 0.0632 42 H9 -2.8926 1.9098 -1.7725 H 1 noname 0.0493 43 H10 -4.3410 -1.5304 -2.0212 H 1 noname 0.0459 44 H11 -4.6664 -1.2678 -0.1802 H 1 noname 0.0459 45 H12 -3.9380 -1.5605 3.3585 H 1 noname 0.0492 46 H13 -4.8101 1.9254 4.3954 H 1 noname 0.0459 47 H14 -4.4857 2.2425 2.5628 H 1 noname 0.0459 48 H15 -4.8322 2.6288 -2.7989 H 1 noname 0.0582 49 H16 -4.9054 1.0432 -3.8211 H 1 noname 0.0582 50 H17 -2.6277 -0.5851 -3.3651 H 1 noname 0.0247 51 H18 -3.0032 0.8383 -4.3657 H 1 noname 0.0247 52 H19 -1.5598 0.8383 -3.3242 H 1 noname 0.0247 53 H20 -6.4371 -0.8542 -2.3207 H 1 noname 0.0580 54 H21 -6.5249 -0.1231 -0.5823 H 1 noname 0.0580 55 H22 -6.0413 -1.9681 4.2331 H 1 noname 0.0582 56 H23 -5.8899 -0.5115 5.4246 H 1 noname 0.0582 57 H24 -3.2057 -1.7958 5.6212 H 1 noname 0.0247 58 H25 -2.4679 -0.2543 5.1235 H 1 noname 0.0247 59 H26 -3.9492 -0.2543 6.1104 H 1 noname 0.0247 60 H27 -6.9693 1.8563 3.4733 H 1 noname 0.0580 61 H28 -6.3276 0.9516 1.9455 H 1 noname 0.0580 @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 7 8 1 10 8 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 22 20 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 26 32 1 35 28 32 1 36 29 33 1 37 31 33 1 38 4 34 1 39 5 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 9 39 1 44 12 40 1 45 14 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 @SUBSTRUCTURE 1 noname 1