@MOLECULE 50302280 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 4.3881 -7.2806 3.5729 O.3 1 noname -0.3786 2 C1 5.4098 -7.1699 2.5359 C.3 1 noname 0.0600 3 C2 3.0359 -7.6835 3.1941 C.3 1 noname 0.0600 4 C3 4.9308 -6.3388 1.3000 C.3 1 noname 0.0296 5 C4 2.6055 -7.2762 1.7493 C.3 1 noname 0.0296 6 N1 3.4802 -6.2201 1.2476 N.3 1 noname -0.0548 7 C5 2.9205 -5.0377 0.8470 C.2 1 noname 0.0943 8 N2 3.2621 -4.3159 -0.2771 N.2 1 noname -0.2241 9 N3 1.9653 -4.5079 1.6622 N.2 1 noname -0.2414 10 C6 2.6504 -3.1232 -0.6125 C.2 1 noname 0.0743 11 C7 1.3500 -3.3279 1.4256 C.2 1 noname 0.0519 12 N4 2.9861 -2.4919 -1.7042 N.2 1 noname -0.1434 13 C8 1.6539 -2.5949 0.2446 C.2 1 noname 0.0101 14 N5 0.5587 -2.9282 2.4700 N.3 1 noname -0.0905 15 N6 4.1218 -2.5876 -2.1395 N.2 1 noname -0.1643 16 C9 -0.8886 -3.1248 2.4966 C.3 1 noname 0.0281 17 C10 1.2564 -2.4161 3.6448 C.3 1 noname 0.0281 18 C11 4.4756 -1.9225 -3.2898 C.3 1 noname 0.0856 19 C12 -1.3864 -3.6881 3.8692 C.3 1 noname 0.0599 20 C13 0.9349 -3.3579 4.8613 C.3 1 noname 0.0599 21 C14 5.8759 -2.1962 -3.5991 C.2 1 noname -0.0393 22 O2 -0.3803 -4.0089 4.8929 O.3 1 noname -0.3786 23 C15 6.4628 -1.6291 -4.7243 C.2 1 noname -0.0242 24 C16 6.6223 -3.0239 -2.7684 C.2 1 noname -0.0242 25 C17 7.7960 -1.8896 -5.0188 C.2 1 noname 0.0345 26 C18 7.9555 -3.2844 -3.0630 C.2 1 noname 0.0345 27 O3 8.3660 -1.3388 -6.1117 O.3 1 noname -0.2655 28 C19 8.5424 -2.7173 -4.1882 C.2 1 noname 0.0482 29 O4 8.6804 -4.0883 -2.2562 O.3 1 noname -0.2655 30 C20 8.1976 -2.2077 -7.2221 C.3 1 noname 0.0424 31 O5 9.8372 -2.9704 -4.4742 O.3 1 noname -0.2663 32 C21 8.5663 -5.4321 -2.7006 C.3 1 noname 0.0424 33 H1 6.2227 -6.6155 3.0049 H 1 noname 0.0580 34 H2 5.5725 -8.1928 2.1961 H 1 noname 0.0580 35 H3 3.0632 -8.7728 3.2208 H 1 noname 0.0580 36 H4 2.3906 -7.1375 3.8822 H 1 noname 0.0580 37 H5 5.2905 -5.3183 1.4319 H 1 noname 0.0459 38 H6 5.1982 -6.8994 0.4043 H 1 noname 0.0459 39 H7 2.7778 -8.1316 1.0961 H 1 noname 0.0459 40 H8 1.6137 -6.8282 1.8104 H 1 noname 0.0459 41 H9 1.1421 -1.6627 0.0053 H 1 noname 0.0696 42 H10 -1.3089 -2.1256 2.3820 H 1 noname 0.0459 43 H11 -1.0814 -3.8870 1.7416 H 1 noname 0.0459 44 H12 2.3192 -2.5019 3.4185 H 1 noname 0.0459 45 H13 0.8191 -1.4381 3.8457 H 1 noname 0.0459 46 H14 3.8678 -2.3590 -4.0823 H 1 noname 0.0585 47 H15 4.3870 -0.8614 -3.0567 H 1 noname 0.0585 48 H16 -1.9744 -2.8936 4.3286 H 1 noname 0.0580 49 H17 -1.8474 -4.6519 3.6530 H 1 noname 0.0580 50 H18 1.6314 -4.1937 4.7957 H 1 noname 0.0580 51 H19 0.9266 -2.7236 5.7477 H 1 noname 0.0580 52 H20 5.8775 -0.9800 -5.3757 H 1 noname 0.0654 53 H21 6.1621 -3.4686 -1.8861 H 1 noname 0.0654 54 H22 8.2488 -3.2428 -6.8846 H 1 noname 0.0535 55 H23 7.2275 -2.0236 -7.6837 H 1 noname 0.0535 56 H24 8.9873 -2.0236 -7.9505 H 1 noname 0.0535 57 H25 10.3324 -3.0671 -3.6575 H 1 noname 0.2184 58 H26 8.5099 -6.0964 -1.8383 H 1 noname 0.0535 59 H27 7.6639 -5.5404 -3.3024 H 1 noname 0.0535 60 H28 9.4375 -5.6910 -3.3024 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 2 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 22 1 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 29 1 32 26 28 1 33 27 30 1 34 28 31 1 35 29 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 3 36 1 40 4 37 1 41 4 38 1 42 5 39 1 43 5 40 1 44 13 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 23 52 1 56 24 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1