@MOLECULE 174345 62 67 1 SMALL USER_CHARGES @ATOM 1 F1 4.7770 5.0389 2.9921 F 1 noname -0.1579 2 C1 4.4313 3.8463 2.6039 C.2 1 noname 0.0627 3 C2 3.0860 3.4098 2.8378 C.2 1 noname 0.0380 4 C3 5.4040 3.0276 1.9640 C.2 1 noname 0.0105 5 C4 2.1639 4.1481 3.6073 C.2 1 noname 0.0596 6 C5 2.6914 2.1234 2.3952 C.2 1 noname 0.0166 7 C6 4.9806 1.7351 1.5665 C.2 1 noname -0.0055 8 N1 0.8335 3.9679 3.6778 N.2 1 noname -0.1136 9 N2 2.4789 5.0927 4.5020 N.3 1 noname 0.0599 10 C7 3.6373 1.2575 1.7724 C.2 1 noname -0.0217 11 N3 0.3937 4.7642 4.5919 N.2 1 noname -0.0853 12 N4 1.3814 5.4363 5.0866 N.2 1 noname -0.1780 13 C8 3.2068 -0.0532 1.4545 C.2 1 noname 0.0303 14 N5 1.8769 -0.2631 1.1400 N.2 1 noname -0.2032 15 C9 4.1064 -1.1529 1.5313 C.2 1 noname -0.0091 16 C10 1.3611 -1.4891 0.9033 C.2 1 noname 0.0515 17 C11 3.6297 -2.4381 1.2732 C.2 1 noname -0.0133 18 N6 0.0249 -1.6728 0.6451 N.2 1 noname -0.2299 19 C12 2.2585 -2.5889 0.9553 C.2 1 noname -0.0106 20 C13 -0.4748 -2.9126 0.4055 C.2 1 noname 0.0954 21 C14 1.6867 -3.8337 0.6924 C.2 1 noname 0.0567 22 N7 0.3831 -3.9383 0.4341 N.2 1 noname -0.2366 23 N8 -1.7647 -3.2762 0.1601 N.3 1 noname -0.0528 24 N9 2.2912 -5.0061 0.7438 N.3 1 noname -0.0852 25 C15 -2.7961 -2.8418 1.0820 C.3 1 noname 0.0380 26 C16 -2.0238 -4.2388 -0.9062 C.3 1 noname 0.0299 27 C17 2.9034 -5.5188 -0.4583 C.3 1 noname 0.0365 28 C18 2.0169 -5.6989 1.9771 C.3 1 noname 0.0284 29 C19 -3.8969 -3.9318 1.2951 C.3 1 noname 0.0625 30 C20 -3.4494 -1.5307 0.6195 C.3 1 noname -0.0468 31 C21 -2.5861 -5.5167 -0.2257 C.3 1 noname 0.0600 32 C22 2.8714 -7.0571 -0.3999 C.3 1 noname 0.0625 33 C23 4.3550 -5.0415 -0.5349 C.3 1 noname -0.0469 34 C24 1.2096 -6.9359 1.4853 C.3 1 noname 0.0599 35 O1 -3.4943 -5.2821 0.8980 O.3 1 noname -0.3783 36 O2 1.7673 -7.6472 0.3385 O.3 1 noname -0.3783 37 H1 6.4225 3.3733 1.7873 H 1 noname 0.0653 38 H2 1.6599 1.7997 2.5339 H 1 noname 0.0638 39 H3 5.7129 1.0863 1.0861 H 1 noname 0.0630 40 H4 3.3898 5.4802 4.7021 H 1 noname 0.1791 41 H5 5.1564 -1.0112 1.7870 H 1 noname 0.0645 42 H6 4.3039 -3.2934 1.3182 H 1 noname 0.0632 43 H7 -2.2304 -2.6749 1.9986 H 1 noname 0.0493 44 H8 -2.8089 -3.8062 -1.5263 H 1 noname 0.0459 45 H9 -1.0551 -4.4807 -1.3435 H 1 noname 0.0459 46 H10 2.3298 -5.1293 -1.2993 H 1 noname 0.0492 47 H11 2.9742 -6.0283 2.3811 H 1 noname 0.0459 48 H12 1.3675 -5.0550 2.5704 H 1 noname 0.0459 49 H13 -4.0694 -4.0045 2.3689 H 1 noname 0.0582 50 H14 -4.7217 -3.6865 0.6260 H 1 noname 0.0582 51 H15 -3.7420 -0.9436 1.4900 H 1 noname 0.0247 52 H16 -2.7384 -0.9621 0.0201 H 1 noname 0.0247 53 H17 -4.3315 -1.7560 0.0201 H 1 noname 0.0247 54 H18 -3.2028 -6.0212 -0.9696 H 1 noname 0.0580 55 H19 -1.7358 -6.0339 0.2187 H 1 noname 0.0580 56 H20 2.7225 -7.4025 -1.4229 H 1 noname 0.0582 57 H21 3.7576 -7.3641 0.1555 H 1 noname 0.0582 58 H22 4.7486 -4.9121 0.4733 H 1 noname 0.0247 59 H23 4.9533 -5.7816 -1.0662 H 1 noname 0.0247 60 H24 4.3973 -4.0907 -1.0662 H 1 noname 0.0247 61 H25 1.2388 -7.6688 2.2916 H 1 noname 0.0580 62 H26 0.2519 -6.5607 1.1244 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 5 9 1 9 6 10 2 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 1 14 11 12 2 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 19 1 22 18 20 1 23 19 21 2 24 20 22 2 25 20 23 1 26 21 24 1 27 21 22 1 28 25 23 1 29 23 26 1 30 27 24 1 31 24 28 1 32 25 29 1 33 25 30 1 34 26 31 1 35 27 32 1 36 27 33 1 37 28 34 1 38 29 35 1 39 31 35 1 40 32 36 1 41 34 36 1 42 4 37 1 43 6 38 1 44 7 39 1 45 9 40 1 46 15 41 1 47 17 42 1 48 25 43 1 49 26 44 1 50 26 45 1 51 27 46 1 52 28 47 1 53 28 48 1 54 29 49 1 55 29 50 1 56 30 51 1 57 30 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 32 56 1 62 32 57 1 63 33 58 1 64 33 59 1 65 33 60 1 66 34 61 1 67 34 62 1 @SUBSTRUCTURE 1 noname 1