@MOLECULE 174491 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 6.3929 3.1801 2.8891 F 1 noname -0.1625 2 C1 5.1685 2.7621 2.7526 C.2 1 noname 0.0405 3 C2 4.5378 2.7733 1.4605 C.2 1 noname 0.0124 4 C3 4.4391 2.2882 3.8834 C.2 1 noname 0.0024 5 C4 3.2237 2.3348 1.2529 C.2 1 noname -0.0079 6 C5 5.1555 3.2099 0.2379 C.3 1 noname 0.0237 7 C6 3.1074 1.8517 3.6651 C.2 1 noname -0.0158 8 C7 2.4681 1.8684 2.3654 C.2 1 noname -0.0301 9 N1 5.1297 4.6629 0.1272 N.3 1 noname -0.3096 10 C8 1.1254 1.4838 2.0817 C.2 1 noname 0.0302 11 C9 5.9871 5.0597 -0.9810 C.3 1 noname 0.0115 12 N2 0.7553 1.0145 0.8396 N.2 1 noname -0.2035 13 C10 0.1282 1.6280 3.0912 C.2 1 noname -0.0094 14 C11 5.6227 6.5218 -1.4400 C.3 1 noname -0.0140 15 C12 7.5226 4.8107 -0.6825 C.3 1 noname -0.0140 16 C13 -0.5303 0.6714 0.4969 C.2 1 noname 0.0514 17 C14 -1.1923 1.2839 2.7998 C.2 1 noname -0.0134 18 C15 6.8617 7.4359 -1.7144 C.3 1 noname 0.0482 19 C16 8.1928 6.0597 -0.0813 C.3 1 noname 0.0482 20 N3 -0.8695 0.2528 -0.7581 N.2 1 noname -0.2299 21 C17 -1.5227 0.8027 1.5088 C.2 1 noname -0.0109 22 O1 8.0538 7.2587 -0.8845 O.3 1 noname -0.3811 23 C18 -2.1587 -0.0784 -1.0789 C.2 1 noname 0.0954 24 C19 -2.8405 0.4662 1.1488 C.2 1 noname 0.0567 25 N4 -3.0855 0.0337 -0.0958 N.2 1 noname -0.2366 26 N5 -2.6308 -0.4587 -2.3215 N.3 1 noname -0.0528 27 N6 -3.9424 0.6236 1.9328 N.3 1 noname -0.0852 28 C20 -2.2286 0.2912 -3.5040 C.3 1 noname 0.0380 29 C21 -3.6918 -1.4669 -2.3925 C.3 1 noname 0.0299 30 C22 -4.3663 -0.4566 2.8031 C.3 1 noname 0.0365 31 C23 -4.7313 1.8008 1.6420 C.3 1 noname 0.0284 32 C24 -3.4563 0.6385 -4.4157 C.3 1 noname 0.0625 33 C25 -1.1951 -0.4620 -4.3586 C.3 1 noname -0.0468 34 C26 -4.9330 -0.8882 -3.1464 C.3 1 noname 0.0600 35 C27 -5.9205 -0.5482 2.8843 C.3 1 noname 0.0625 36 C28 -3.8267 -0.3568 4.2411 C.3 1 noname -0.0469 37 C29 -6.1307 1.3124 1.1659 C.3 1 noname 0.0599 38 O2 -4.7171 0.4415 -3.7116 O.3 1 noname -0.3783 39 O3 -6.5862 0.0360 1.7230 O.3 1 noname -0.3783 40 H1 4.8833 2.2605 4.8784 H 1 noname 0.0653 41 H2 2.7991 2.3562 0.2492 H 1 noname 0.0634 42 H3 6.2040 2.9201 0.3068 H 1 noname 0.0479 43 H4 4.5352 2.8236 -0.5708 H 1 noname 0.0479 44 H5 2.5532 1.4891 4.5307 H 1 noname 0.0630 45 H6 4.6051 5.2903 0.7198 H 1 noname 0.1228 46 H7 5.7219 4.3697 -1.7821 H 1 noname 0.0466 47 H8 0.3752 2.0010 4.0852 H 1 noname 0.0645 48 H9 5.1178 6.4160 -2.4002 H 1 noname 0.0306 49 H10 5.1023 6.9780 -0.5979 H 1 noname 0.0306 50 H11 7.5736 4.0448 0.0914 H 1 noname 0.0306 51 H12 8.0086 4.6468 -1.6443 H 1 noname 0.0306 52 H13 -1.9556 1.3897 3.5707 H 1 noname 0.0632 53 H14 7.2109 7.1835 -2.7157 H 1 noname 0.0566 54 H15 6.5452 8.4542 -1.4882 H 1 noname 0.0566 55 H16 7.6644 6.2877 0.8444 H 1 noname 0.0566 56 H17 9.2652 5.8654 -0.0630 H 1 noname 0.0566 57 H18 -1.7725 1.1749 -3.0577 H 1 noname 0.0493 58 H19 -3.2837 -2.2771 -2.9967 H 1 noname 0.0459 59 H20 -3.9868 -1.6525 -1.3597 H 1 noname 0.0459 60 H21 -3.9058 -1.3052 2.2973 H 1 noname 0.0492 61 H22 -4.8531 2.3235 2.5908 H 1 noname 0.0459 62 H23 -4.2365 2.2961 0.8066 H 1 noname 0.0459 63 H24 -3.4169 1.7064 -4.6304 H 1 noname 0.0582 64 H25 -3.4746 -0.0816 -5.2338 H 1 noname 0.0582 65 H26 -0.4895 -0.9762 -3.7060 H 1 noname 0.0247 66 H27 -1.7059 -1.1910 -4.9877 H 1 noname 0.0247 67 H28 -0.6575 0.2475 -4.9877 H 1 noname 0.0247 68 H29 -5.1087 -1.5272 -4.0118 H 1 noname 0.0580 69 H30 -5.7198 -0.7454 -2.4057 H 1 noname 0.0580 70 H31 -6.1839 -1.6054 2.8535 H 1 noname 0.0582 71 H32 -6.2370 0.0681 3.7258 H 1 noname 0.0582 72 H33 -3.6759 -1.3587 4.6429 H 1 noname 0.0247 73 H34 -2.8778 0.1795 4.2367 H 1 noname 0.0247 74 H35 -4.5443 0.1795 4.8620 H 1 noname 0.0247 75 H36 -6.8556 2.0381 1.5345 H 1 noname 0.0580 76 H37 -6.0463 1.1215 0.0961 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 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 21 1 23 18 22 1 24 19 22 1 25 20 23 1 26 21 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 28 26 1 32 26 29 1 33 30 27 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 31 37 1 41 32 38 1 42 34 38 1 43 35 39 1 44 37 39 1 45 4 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 9 45 1 51 11 46 1 52 13 47 1 53 14 48 1 54 14 49 1 55 15 50 1 56 15 51 1 57 17 52 1 58 18 53 1 59 18 54 1 60 19 55 1 61 19 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 36 73 1 79 36 74 1 80 37 75 1 81 37 76 1 @SUBSTRUCTURE 1 noname 1