@MOLECULE DB04732 64 66 1 SMALL USER_CHARGES @ATOM 1 O1 3.5619 2.5915 3.6659 O.2 1 noname -0.2912 2 C1 4.2172 3.2553 2.8338 C.2 1 noname -0.0321 3 N1 5.5458 3.8187 3.1717 N.3 1 noname -0.0593 4 N2 3.7028 3.5075 1.4861 N.3 1 noname -0.0632 5 C2 5.9253 2.8804 4.2713 C.3 1 noname 0.0307 6 C3 6.4851 3.8165 1.9972 C.3 1 noname 0.0307 7 C4 2.2687 3.2796 1.3560 C.3 1 noname 0.0930 8 C5 7.4325 2.9836 4.6441 C.3 1 noname 0.0600 9 C6 7.9728 3.8937 2.4488 C.3 1 noname 0.0600 10 C7 1.9788 1.9627 0.5854 C.2 1 noname 0.0464 11 C8 1.9168 4.6044 0.6263 C.3 1 noname -0.0028 12 O2 8.2040 2.8322 3.4220 O.3 1 noname -0.3786 13 O3 1.3322 1.0456 1.1362 O.2 1 noname -0.2907 14 N3 2.4218 1.8096 -0.6700 N.3 1 noname -0.0740 15 C9 0.5409 4.7481 0.1301 C.2 1 noname -0.0398 16 C10 2.1586 0.6140 -1.3696 C.3 1 noname 0.0501 17 C11 0.0920 4.2112 -1.1242 C.2 1 noname -0.0366 18 C12 -0.3625 5.3302 1.0554 C.2 1 noname -0.0514 19 C13 3.4805 -0.0493 -1.7611 C.3 1 noname -0.0367 20 B1 1.2943 0.9510 -2.7221 B 1 noname 0.1893 21 C14 -1.3560 4.0978 -1.3185 C.2 1 noname -0.0395 22 C15 0.9720 3.7438 -2.1555 C.2 1 noname -0.0461 23 C16 -1.7514 5.2898 0.8012 C.2 1 noname -0.0552 24 C17 4.2868 -0.3637 -0.4994 C.3 1 noname -0.0461 25 O4 1.0088 -0.3463 -3.4812 O.3 1 noname -0.2868 26 O5 2.0956 1.8993 -3.6162 O.3 1 noname -0.2868 27 C18 -2.2458 4.6553 -0.3658 C.2 1 noname -0.0471 28 C19 -1.8983 3.4342 -2.4505 C.2 1 noname -0.0474 29 C20 0.4206 3.0953 -3.2927 C.2 1 noname -0.0567 30 C21 5.6087 -1.0270 -0.8909 C.3 1 noname -0.0627 31 C22 3.4855 -1.3120 0.3948 C.3 1 noname -0.0627 32 C23 -0.9876 2.9287 -3.4214 C.2 1 noname -0.0569 33 H1 4.2835 3.8106 0.7173 H 1 noname 0.1332 34 H2 5.3601 3.2117 5.1425 H 1 noname 0.0460 35 H3 5.7668 1.8808 3.8666 H 1 noname 0.0460 36 H4 6.3500 2.8487 1.5142 H 1 noname 0.0460 37 H5 6.2722 4.7339 1.4485 H 1 noname 0.0460 38 H6 1.7290 3.1191 2.2893 H 1 noname 0.0570 39 H7 7.6280 3.9955 4.9989 H 1 noname 0.0580 40 H8 7.6890 2.1280 5.2688 H 1 noname 0.0580 41 H9 8.6011 3.6562 1.5903 H 1 noname 0.0580 42 H10 8.1164 4.8308 2.9867 H 1 noname 0.0580 43 H11 2.0134 5.3967 1.3687 H 1 noname 0.0337 44 H12 2.5265 4.6266 -0.2769 H 1 noname 0.0337 45 H13 2.9400 2.5746 -1.0778 H 1 noname 0.1307 46 H14 1.6477 -0.0019 -0.6295 H 1 noname 0.0435 47 H15 0.0104 5.8083 1.9612 H 1 noname 0.0625 48 H16 3.2290 -1.0054 -2.2202 H 1 noname 0.0279 49 H17 4.0502 0.6915 -2.3222 H 1 noname 0.0279 50 H18 2.0505 3.8803 -2.0758 H 1 noname 0.0629 51 H19 -2.4432 5.7492 1.5072 H 1 noname 0.0622 52 H20 4.4902 0.5606 0.0414 H 1 noname 0.0297 53 H21 0.8525 -1.0562 -2.8541 H 1 noname 0.1898 54 H22 2.6046 2.5017 -3.0688 H 1 noname 0.1898 55 H23 -3.3214 4.5956 -0.5323 H 1 noname 0.0629 56 H24 -2.9754 3.3169 -2.5700 H 1 noname 0.0629 57 H25 1.0838 2.7224 -4.0732 H 1 noname 0.0622 58 H26 6.1577 -1.3025 0.0095 H 1 noname 0.0233 59 H27 5.4059 -1.9210 -1.4806 H 1 noname 0.0233 60 H28 6.2043 -0.3301 -1.4806 H 1 noname 0.0233 61 H29 3.6828 -1.0784 1.4410 H 1 noname 0.0233 62 H30 2.4216 -1.1921 0.1902 H 1 noname 0.0233 63 H31 3.7812 -2.3409 0.1902 H 1 noname 0.0233 64 H32 -1.3801 2.3984 -4.2891 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 7 4 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 16 14 1 17 15 17 1 18 15 18 2 19 16 19 1 20 16 20 1 21 17 21 1 22 17 22 2 23 18 23 1 24 19 24 1 25 20 25 1 26 20 26 1 27 21 27 1 28 21 28 2 29 22 29 1 30 23 27 2 31 24 30 1 32 24 31 1 33 28 32 1 34 29 32 2 35 4 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 6 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 11 43 1 46 11 44 1 47 14 45 1 48 16 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 25 53 1 56 26 54 1 57 27 55 1 58 28 56 1 59 29 57 1 60 30 58 1 61 30 59 1 62 30 60 1 63 31 61 1 64 31 62 1 65 31 63 1 66 32 64 1 @SUBSTRUCTURE 1 noname 1