@MOLECULE 150991 56 60 1 SMALL USER_CHARGES @ATOM 1 F1 -2.3367 6.7590 -0.5618 F 1 noname -0.1616 2 C1 -1.8607 5.5598 -0.3950 C.2 1 noname 0.0422 3 C2 -0.5184 5.4206 0.0790 C.2 1 noname 0.0189 4 C3 -2.7056 4.4442 -0.6946 C.2 1 noname 0.0052 5 C4 -0.0038 4.1041 0.2577 C.2 1 noname -0.0020 6 C5 0.3005 6.5934 0.3713 C.3 1 noname 0.0711 7 C6 -2.1823 3.1291 -0.5126 C.2 1 noname -0.0130 8 C7 -0.8311 2.9611 -0.0382 C.2 1 noname -0.0222 9 O1 -0.3276 7.3696 1.3810 O.3 1 noname -0.3914 10 C8 -0.2980 1.6716 0.1430 C.2 1 noname -0.0272 11 N1 -0.9759 0.5161 -0.0451 N.2 1 noname -0.2229 12 N2 0.9777 1.4307 0.5345 N.3 1 noname 0.0206 13 C9 -0.1172 -0.4455 0.2365 C.2 1 noname -0.0243 14 C10 1.1029 0.1170 0.5989 C.2 1 noname 0.1099 15 C11 -0.2572 -1.8366 0.1829 C.2 1 noname 0.0705 16 N3 2.1752 -0.6477 0.9153 N.2 1 noname -0.2606 17 N4 0.8310 -2.5310 0.5068 N.2 1 noname -0.2684 18 N5 -1.3092 -2.5746 -0.2357 N.3 1 noname -0.0774 19 C12 2.0211 -1.9976 0.8635 C.2 1 noname 0.0822 20 C13 -2.3443 -2.9390 0.7107 C.3 1 noname 0.0366 21 C14 -1.1812 -3.1507 -1.5556 C.3 1 noname 0.0285 22 N6 2.9784 -2.9011 1.1087 N.3 1 noname -0.0568 23 C15 -2.9100 -4.3677 0.4452 C.3 1 noname 0.0625 24 C16 -3.5068 -1.9345 0.7158 C.3 1 noname -0.0469 25 C17 -1.1999 -4.6988 -1.4098 C.3 1 noname 0.0599 26 C18 4.1944 -2.8550 0.3393 C.3 1 noname 0.0296 27 C19 2.6492 -4.0124 1.9696 C.3 1 noname 0.0296 28 O2 -1.9989 -5.2335 -0.3030 O.3 1 noname -0.3783 29 C20 4.7552 -4.3075 0.0524 C.3 1 noname 0.0600 30 C21 2.6517 -5.2712 1.0368 C.3 1 noname 0.0600 31 O3 3.8113 -5.4169 0.1585 O.3 1 noname -0.3786 32 H1 -3.7242 4.5928 -1.0532 H 1 noname 0.0653 33 H2 1.0164 3.9722 0.6183 H 1 noname 0.0634 34 H3 1.2370 6.2354 0.7990 H 1 noname 0.0616 35 H4 0.3125 7.2113 -0.5265 H 1 noname 0.0616 36 H5 -2.8071 2.2636 -0.7332 H 1 noname 0.0631 37 H6 -0.7305 6.7866 2.0286 H 1 noname 0.2105 38 H7 1.7009 2.1052 0.7401 H 1 noname 0.1559 39 H8 -1.8020 -2.8924 1.6551 H 1 noname 0.0492 40 H9 -2.0753 -2.8478 -2.1005 H 1 noname 0.0459 41 H10 -0.1964 -2.8532 -1.9159 H 1 noname 0.0459 42 H11 -3.0176 -4.8543 1.4146 H 1 noname 0.0582 43 H12 -3.7766 -4.2525 -0.2059 H 1 noname 0.0582 44 H13 -3.7792 -1.6991 1.7447 H 1 noname 0.0247 45 H14 -3.2011 -1.0224 0.2032 H 1 noname 0.0247 46 H15 -4.3649 -2.3692 0.2032 H 1 noname 0.0247 47 H16 -1.6883 -5.0882 -2.3031 H 1 noname 0.0580 48 H17 -0.1798 -4.9999 -1.1713 H 1 noname 0.0580 49 H18 3.9004 -2.4129 -0.6126 H 1 noname 0.0459 50 H19 4.9071 -2.3393 0.9828 H 1 noname 0.0459 51 H20 3.4675 -4.1003 2.6843 H 1 noname 0.0459 52 H21 1.6332 -3.8365 2.3233 H 1 noname 0.0459 53 H22 5.0536 -4.3280 -0.9957 H 1 noname 0.0580 54 H23 5.4866 -4.5218 0.8317 H 1 noname 0.0580 55 H24 2.7040 -6.1440 1.6877 H 1 noname 0.0580 56 H25 1.8144 -5.1537 0.3489 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 1 15 13 15 1 16 13 14 2 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 2 21 17 19 1 22 20 18 1 23 18 21 1 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 1 34 29 31 1 35 30 31 1 36 4 32 1 37 5 33 1 38 6 34 1 39 6 35 1 40 7 36 1 41 9 37 1 42 12 38 1 43 20 39 1 44 21 40 1 45 21 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @SUBSTRUCTURE 1 noname 1