@MOLECULE 50092782 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4205 4.6238 1.7521 O.2 1 noname -0.2677 2 C1 -2.3717 3.9522 1.6446 C.2 1 noname 0.1483 3 N1 -2.2807 2.5880 2.0640 N.3 1 noname -0.0940 4 C2 -1.0731 4.5264 1.0500 C.3 1 noname 0.0760 5 C3 -1.2438 1.7139 1.7956 C.2 1 noname 0.0579 6 C4 -3.4181 2.2365 2.7955 C.3 1 noname 0.0127 7 N2 -0.0602 3.5413 0.7964 N.3 1 noname -0.0862 8 N3 -1.2032 0.3863 2.1081 N.2 1 noname -0.2077 9 C5 -0.1137 2.2184 1.1162 C.2 1 noname 0.0753 10 C6 -3.1601 2.3055 4.3154 C.3 1 noname -0.0364 11 C7 -0.1795 -0.4838 1.7944 C.2 1 noname 0.0188 12 N4 0.9120 1.3885 0.7887 N.2 1 noname -0.2381 13 C8 -4.2934 1.6295 5.0477 C.3 1 noname -0.0358 14 C9 -0.2832 -1.8689 2.1522 C.2 1 noname 0.0076 15 C10 0.9276 0.0641 1.0915 C.2 1 noname 0.0315 16 C11 -4.2472 2.0631 6.5419 C.3 1 noname -0.0266 17 C12 -4.3207 0.1046 4.6963 C.3 1 noname -0.0266 18 C13 -1.5893 -2.4387 2.2425 C.2 1 noname 0.0328 19 C14 0.8556 -2.7075 2.4215 C.2 1 noname -0.0078 20 C15 -4.6461 0.8647 7.4751 C.3 1 noname 0.0469 21 C16 -3.5846 -0.7084 5.7904 C.3 1 noname 0.0469 22 N5 -1.6921 -3.7453 2.6072 N.2 1 noname -0.2209 23 C17 -2.7786 -1.6431 1.9523 C.3 1 noname 0.0385 24 C18 0.7341 -4.0633 2.8083 C.2 1 noname 0.0058 25 O2 -4.0705 -0.4529 7.1452 O.3 1 noname -0.3812 26 C19 -0.6066 -4.5337 2.9001 C.2 1 noname 0.0412 27 C20 -0.9461 -5.7926 3.3958 C.2 1 noname 0.1001 28 N6 -1.9133 -6.5680 2.8892 N.2 1 noname -0.2603 29 N7 -0.4896 -6.3296 4.5336 N.2 1 noname -0.1799 30 N8 -2.0728 -7.5633 3.6982 N.3 1 noname 0.0008 31 C21 -1.2160 -7.4413 4.7220 C.2 1 noname -0.0083 32 H1 -1.3192 4.9229 0.0649 H 1 noname 0.0529 33 H2 -0.6350 5.1782 1.8059 H 1 noname 0.0529 34 H3 -4.1524 3.0011 2.5418 H 1 noname 0.0440 35 H4 -3.6017 1.1953 2.5304 H 1 noname 0.0440 36 H5 0.7966 3.8127 0.3356 H 1 noname 0.1303 37 H6 -2.2669 1.7144 4.5175 H 1 noname 0.0283 38 H7 -3.1936 3.3572 4.6001 H 1 noname 0.0283 39 H8 -5.2656 1.9798 4.7012 H 1 noname 0.0305 40 H9 1.7879 -0.5310 0.7850 H 1 noname 0.0863 41 H10 -3.2060 2.2987 6.7619 H 1 noname 0.0293 42 H11 -5.0162 2.8257 6.6649 H 1 noname 0.0293 43 H12 -5.3644 -0.2079 4.7292 H 1 noname 0.0293 44 H13 -3.7436 -0.0182 3.7798 H 1 noname 0.0293 45 H14 1.8602 -2.2951 2.3279 H 1 noname 0.0631 46 H15 -4.2369 1.0903 8.4598 H 1 noname 0.0566 47 H16 -5.7194 0.7202 7.3509 H 1 noname 0.0566 48 H17 -3.8091 -1.7596 5.6096 H 1 noname 0.0566 49 H18 -2.5499 -0.3656 5.7983 H 1 noname 0.0566 50 H19 -3.2444 -1.3315 2.8872 H 1 noname 0.0296 51 H20 -2.4949 -0.7622 1.3765 H 1 noname 0.0296 52 H21 -3.4845 -2.2417 1.3765 H 1 noname 0.0296 53 H22 1.5996 -4.6920 3.0176 H 1 noname 0.0646 54 H23 -2.7457 -8.3029 3.5559 H 1 noname 0.1766 55 H24 -1.1254 -8.1284 5.5633 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 2 20 14 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 25 1 28 22 26 2 29 24 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 31 1 36 4 32 1 37 4 33 1 38 6 34 1 39 6 35 1 40 7 36 1 41 10 37 1 42 10 38 1 43 13 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1