@MOLECULE 136434 46 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1375 -4.2759 1.5946 O.2 1 noname -0.2291 2 C1 -0.3981 -4.3904 0.5932 C.2 1 noname 0.1410 3 O2 0.6233 -5.3556 0.3414 O.3 1 noname -0.1825 4 N1 -0.3618 -3.5912 -0.5843 N.3 1 noname -0.0696 5 C2 0.4459 -5.6601 -1.0436 C.3 1 noname 0.0852 6 C3 -0.2113 -2.2075 -0.5915 C.2 1 noname 0.0801 7 C4 -0.3545 -4.5229 -1.6689 C.3 1 noname 0.0529 8 C5 1.8038 -5.7092 -1.7582 C.3 1 noname -0.0244 9 N2 -0.6345 -1.5410 0.5362 N.2 1 noname -0.1912 10 C6 0.3728 -1.4677 -1.6724 C.2 1 noname 0.0215 11 C7 0.3105 -4.2628 -3.0528 C.3 1 noname -0.0339 12 C8 1.7895 -4.6913 -2.9167 C.3 1 noname -0.0491 13 C9 -0.4917 -0.1942 0.6122 C.2 1 noname 0.0194 14 C10 0.5020 -0.0760 -1.5664 C.2 1 noname -0.0351 15 N3 0.0554 0.4985 -0.4156 N.3 1 noname -0.0587 16 C11 -0.8231 0.6956 1.6241 C.2 1 noname 0.0612 17 N4 0.0928 1.7597 -0.1528 N.2 1 noname -0.2971 18 C12 -1.4104 0.3912 2.8831 C.2 1 noname -0.0157 19 C13 -0.4300 1.9282 1.0760 C.2 1 noname 0.0444 20 C14 -1.6704 1.4664 3.7988 C.2 1 noname -0.0226 21 C15 -1.7053 -0.9755 3.2068 C.2 1 noname -0.0226 22 C16 -2.2168 1.1838 5.0655 C.2 1 noname -0.0105 23 C17 -2.2450 -1.2805 4.4631 C.2 1 noname -0.0105 24 C18 -2.5087 -0.1903 5.3531 C.2 1 noname -0.0068 25 C19 -3.2976 -0.5200 6.4668 C.2 1 noname 0.0894 26 N5 -3.4846 -1.7677 6.9499 N.2 1 noname -0.2830 27 N6 -4.1441 0.3315 7.0740 N.2 1 noname -0.1855 28 N7 -4.5336 -1.7265 7.6937 N.3 1 noname -0.0100 29 C20 -4.9615 -0.4562 7.7840 C.2 1 noname -0.0112 30 H1 -0.0627 -6.6237 -1.0747 H 1 noname 0.0627 31 H2 -1.4175 -4.5627 -1.9067 H 1 noname 0.0505 32 H3 2.5508 -5.3669 -1.0419 H 1 noname 0.0294 33 H4 1.8907 -6.6997 -2.2047 H 1 noname 0.0294 34 H5 0.7200 -1.9650 -2.5781 H 1 noname 0.0670 35 H6 -0.1565 -4.9347 -3.7729 H 1 noname 0.0284 36 H7 0.2996 -3.1865 -3.2251 H 1 noname 0.0284 37 H8 2.3606 -3.8191 -2.5985 H 1 noname 0.0268 38 H9 2.0672 -5.2220 -3.8274 H 1 noname 0.0268 39 H10 0.9361 0.5401 -2.3540 H 1 noname 0.0815 40 H11 -0.5205 2.9053 1.5508 H 1 noname 0.0864 41 H12 -1.4523 2.5004 3.5315 H 1 noname 0.0629 42 H13 -1.5192 -1.7824 2.4979 H 1 noname 0.0629 43 H14 -2.4032 1.9832 5.7826 H 1 noname 0.0630 44 H15 -2.4498 -2.3160 4.7351 H 1 noname 0.0630 45 H16 -4.9452 -2.5408 8.1268 H 1 noname 0.1766 46 H17 -5.8333 -0.1184 8.3443 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 7 4 1 7 5 8 1 8 5 7 1 9 6 9 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 12 1 16 13 15 1 17 13 16 2 18 14 15 1 19 15 17 1 20 16 18 1 21 16 19 1 22 17 19 2 23 18 20 2 24 18 21 1 25 20 22 1 26 21 23 2 27 22 24 2 28 23 24 1 29 24 25 1 30 25 26 2 31 25 27 1 32 26 28 1 33 27 29 2 34 28 29 1 35 5 30 1 36 7 31 1 37 8 32 1 38 8 33 1 39 10 34 1 40 11 35 1 41 11 36 1 42 12 37 1 43 12 38 1 44 14 39 1 45 19 40 1 46 20 41 1 47 21 42 1 48 22 43 1 49 23 44 1 50 28 45 1 51 29 46 1 @SUBSTRUCTURE 1 noname 1