@MOLECULE 174549 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 6.1949 3.3292 2.7982 F 1 noname -0.1625 2 C1 4.9709 2.8885 2.7852 C.2 1 noname 0.0406 3 C2 4.1821 3.1100 1.6126 C.2 1 noname 0.0125 4 C3 4.4828 2.2074 3.9439 C.2 1 noname 0.0025 5 C4 2.8392 2.6320 1.6077 C.2 1 noname -0.0078 6 C5 4.7363 3.8054 0.4546 C.3 1 noname 0.0307 7 C6 3.1407 1.7314 3.9185 C.2 1 noname -0.0158 8 C7 2.2993 1.9444 2.7581 C.2 1 noname -0.0301 9 N1 5.8529 3.0942 -0.0307 N.3 1 noname -0.0782 10 C8 0.9336 1.5285 2.7136 C.2 1 noname 0.0302 11 C9 6.5257 3.5495 -1.0964 C.2 1 noname 0.0369 12 N2 0.3367 1.2315 1.5028 N.2 1 noname -0.2035 13 C10 0.1342 1.4683 3.9033 C.2 1 noname -0.0094 14 O1 7.5156 2.9190 -1.5266 O.2 1 noname -0.2977 15 C11 6.1027 4.7819 -1.7549 C.3 1 noname 0.0095 16 C12 -0.9716 0.8924 1.3569 C.2 1 noname 0.0514 17 C13 -1.2059 1.1004 3.8109 C.2 1 noname -0.0134 18 N3 -1.5391 0.6798 0.1289 N.2 1 noname -0.2299 19 C14 -1.7577 0.8054 2.5369 C.2 1 noname -0.0109 20 C15 -2.8628 0.3517 -0.0141 C.2 1 noname 0.0954 21 C16 -3.1031 0.4534 2.3463 C.2 1 noname 0.0567 22 N4 -3.5853 0.2404 1.1140 N.2 1 noname -0.2366 23 N5 -3.5708 0.1529 -1.1708 N.3 1 noname -0.0528 24 N6 -4.0164 0.4256 3.2921 N.3 1 noname -0.0852 25 C17 -3.4135 1.0848 -2.2735 C.3 1 noname 0.0380 26 C18 -4.6053 -0.8817 -1.2069 C.3 1 noname 0.0299 27 C19 -4.2581 -0.7758 4.0315 C.3 1 noname 0.0365 28 C20 -4.8413 1.5862 3.3441 C.3 1 noname 0.0284 29 C21 -4.7880 1.5310 -2.8721 C.3 1 noname 0.0625 30 C22 -2.5805 0.4936 -3.4225 C.3 1 noname -0.0468 31 C23 -5.9904 -0.2535 -1.5448 C.3 1 noname 0.0600 32 C24 -5.7754 -0.9303 4.4105 C.3 1 noname 0.0625 33 C25 -3.4121 -0.7689 5.3064 C.3 1 noname -0.0469 34 C26 -6.2980 1.1224 3.0039 C.3 1 noname 0.0599 35 O2 -5.9566 1.0942 -2.1118 O.3 1 noname -0.3783 36 O3 -6.7220 -0.1623 3.5878 O.3 1 noname -0.3783 37 H1 5.1142 2.0558 4.8194 H 1 noname 0.0653 38 H2 2.2238 2.7925 0.7225 H 1 noname 0.0634 39 H3 3.9867 3.7698 -0.3359 H 1 noname 0.0484 40 H4 5.1160 4.7660 0.8027 H 1 noname 0.0484 41 H5 2.7560 1.2021 4.7902 H 1 noname 0.0630 42 H6 6.1785 2.2383 0.3952 H 1 noname 0.1313 43 H7 0.5478 1.7036 4.8840 H 1 noname 0.0645 44 H8 5.8469 5.5271 -1.0017 H 1 noname 0.0324 45 H9 6.9144 5.1584 -2.3774 H 1 noname 0.0324 46 H10 5.2309 4.5804 -2.3774 H 1 noname 0.0324 47 H11 -1.8101 1.0445 4.7164 H 1 noname 0.0632 48 H12 -2.8834 1.9020 -1.7843 H 1 noname 0.0493 49 H13 -4.3301 -1.5390 -2.0317 H 1 noname 0.0459 50 H14 -4.6590 -1.2744 -0.1915 H 1 noname 0.0459 51 H15 -3.9372 -1.5626 3.3488 H 1 noname 0.0492 52 H16 -4.8124 1.9242 4.3800 H 1 noname 0.0459 53 H17 -4.4847 2.2393 2.5476 H 1 noname 0.0459 54 H18 -4.8213 2.6190 -2.8152 H 1 noname 0.0582 55 H19 -4.8921 1.0322 -3.8356 H 1 noname 0.0582 56 H20 -2.6156 -0.5948 -3.3741 H 1 noname 0.0247 57 H21 -2.9881 0.8281 -4.3764 H 1 noname 0.0247 58 H22 -1.5471 0.8281 -3.3316 H 1 noname 0.0247 59 H23 -6.4258 -0.8640 -2.3359 H 1 noname 0.0580 60 H24 -6.5172 -0.1308 -0.5985 H 1 noname 0.0580 61 H25 -6.0420 -1.9699 4.2200 H 1 noname 0.0582 62 H26 -5.8932 -0.5118 5.4100 H 1 noname 0.0582 63 H27 -3.2087 -1.7949 5.6130 H 1 noname 0.0247 64 H28 -2.4710 -0.2534 5.1151 H 1 noname 0.0247 65 H29 -3.9541 -0.2534 6.0993 H 1 noname 0.0247 66 H30 -6.9699 1.8532 3.4539 H 1 noname 0.0580 67 H31 -6.3250 0.9470 1.9284 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 11 14 2 15 11 15 1 16 12 16 1 17 13 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 4 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 13 43 1 48 15 44 1 49 15 45 1 50 15 46 1 51 17 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1