@MOLECULE 174577 64 68 1 SMALL USER_CHARGES @ATOM 1 F1 6.1948 3.3284 2.7947 F 1 noname -0.1618 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 0.0171 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 0.0742 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 -0.3797 10 C8 0.9327 1.5296 2.7179 C.2 1 noname 0.0302 11 C9 6.3924 3.7693 -1.1637 C.3 1 noname 0.0360 12 N1 0.3333 1.2343 1.5079 N.2 1 noname -0.2035 13 C10 0.1355 1.4683 3.9090 C.2 1 noname -0.0094 14 C11 -0.9753 0.8958 1.3639 C.2 1 noname 0.0514 15 C12 -1.2050 1.1010 3.8186 C.2 1 noname -0.0134 16 N2 -1.5452 0.6849 0.1367 N.2 1 noname -0.2299 17 C13 -1.7592 0.8077 2.5453 C.2 1 noname -0.0109 18 C14 -2.8693 0.3574 -0.0042 C.2 1 noname 0.0954 19 C15 -3.1051 0.4564 2.3568 C.2 1 noname 0.0567 20 N3 -3.5897 0.2451 1.1252 N.2 1 noname -0.2366 21 N4 -3.5795 0.1603 -1.1597 N.3 1 noname -0.0528 22 N5 -4.0166 0.4278 3.3043 N.3 1 noname -0.0852 23 C16 -3.4239 1.0934 -2.2617 C.3 1 noname 0.0380 24 C17 -4.6144 -0.8739 -1.1952 C.3 1 noname 0.0299 25 C18 -4.2574 -0.7744 4.0427 C.3 1 noname 0.0365 26 C19 -4.8410 1.5886 3.3592 C.3 1 noname 0.0284 27 C20 -4.7993 1.5409 -2.8571 C.3 1 noname 0.0625 28 C21 -2.5932 0.5033 -3.4129 C.3 1 noname -0.0468 29 C22 -5.9999 -0.2448 -1.5298 C.3 1 noname 0.0600 30 C23 -5.7741 -0.9288 4.4243 C.3 1 noname 0.0625 31 C24 -3.4091 -0.7693 5.3160 C.3 1 noname -0.0469 32 C25 -6.2985 1.1257 3.0211 C.3 1 noname 0.0599 33 O2 -5.9666 1.1035 -2.0952 O.3 1 noname -0.3783 34 O3 -6.7219 -0.1596 3.6044 O.3 1 noname -0.3783 35 H1 5.1174 2.0529 4.8165 H 1 noname 0.0653 36 H2 2.2196 2.7955 0.7259 H 1 noname 0.0634 37 H3 3.9789 3.7736 -0.3328 H 1 noname 0.0618 38 H4 5.1107 4.7680 0.8049 H 1 noname 0.0618 39 H5 2.7588 1.2001 4.7907 H 1 noname 0.0630 40 H6 6.7409 3.0395 -1.8945 H 1 noname 0.0529 41 H7 5.6210 4.3943 -1.6137 H 1 noname 0.0529 42 H8 7.2277 4.3943 -0.8476 H 1 noname 0.0529 43 H9 0.5509 1.7023 4.8891 H 1 noname 0.0645 44 H10 -1.8075 1.0442 4.7252 H 1 noname 0.0632 45 H11 -2.8926 1.9098 -1.7725 H 1 noname 0.0493 46 H12 -4.3410 -1.5304 -2.0212 H 1 noname 0.0459 47 H13 -4.6664 -1.2678 -0.1802 H 1 noname 0.0459 48 H14 -3.9380 -1.5605 3.3585 H 1 noname 0.0492 49 H15 -4.8101 1.9254 4.3954 H 1 noname 0.0459 50 H16 -4.4857 2.2425 2.5628 H 1 noname 0.0459 51 H17 -4.8322 2.6288 -2.7989 H 1 noname 0.0582 52 H18 -4.9054 1.0432 -3.8211 H 1 noname 0.0582 53 H19 -2.6277 -0.5851 -3.3651 H 1 noname 0.0247 54 H20 -3.0032 0.8383 -4.3657 H 1 noname 0.0247 55 H21 -1.5598 0.8383 -3.3242 H 1 noname 0.0247 56 H22 -6.4371 -0.8542 -2.3207 H 1 noname 0.0580 57 H23 -6.5249 -0.1231 -0.5823 H 1 noname 0.0580 58 H24 -6.0413 -1.9681 4.2331 H 1 noname 0.0582 59 H25 -5.8899 -0.5115 5.4246 H 1 noname 0.0582 60 H26 -3.2057 -1.7958 5.6212 H 1 noname 0.0247 61 H27 -2.4679 -0.2543 5.1235 H 1 noname 0.0247 62 H28 -3.9492 -0.2543 6.1104 H 1 noname 0.0247 63 H29 -6.9693 1.8563 3.4733 H 1 noname 0.0580 64 H30 -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 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 4 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 11 40 1 45 11 41 1 46 11 42 1 47 13 43 1 48 15 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 @SUBSTRUCTURE 1 noname 1