@MOLECULE DB07546 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.7150 -9.1766 0.0894 O.2 1 noname -0.2543 2 C1 1.6652 -8.6124 -0.2876 C.2 1 noname 0.1371 3 O2 1.1107 -8.9413 -1.4737 O.3 1 noname -0.2177 4 C2 1.0388 -7.5978 0.5548 C.3 1 noname 0.0599 5 C3 0.9800 -6.3319 -0.1701 C.2 1 noname -0.0362 6 C4 1.9467 -5.3266 -0.1785 C.2 1 noname -0.0932 7 C5 -0.0433 -5.8904 -0.9844 C.2 1 noname -0.0399 8 N1 1.5365 -4.3058 -0.9514 N.3 1 noname -0.0550 9 C6 0.3362 -4.6330 -1.4596 C.2 1 noname -0.0988 10 C7 2.2915 -3.2165 -1.3098 C.2 1 noname 0.0667 11 N2 3.5409 -3.5100 -1.8154 N.2 1 noname -0.2330 12 C8 1.8887 -1.8502 -1.3650 C.2 1 noname 0.0004 13 C9 4.4164 -2.6477 -2.4087 C.2 1 noname 0.0725 14 N3 2.7695 -0.9545 -1.9178 N.2 1 noname -0.2377 15 N4 5.5749 -3.1487 -2.9846 N.3 1 noname -0.0020 16 C10 3.9883 -1.2825 -2.4531 C.2 1 noname 0.0048 17 N5 6.2223 -4.2094 -2.5650 N.2 1 noname -0.2778 18 C11 6.2366 -2.6981 -4.0792 C.2 1 noname -0.0468 19 C12 7.3307 -4.4831 -3.2919 C.2 1 noname 0.0262 20 C13 7.3653 -3.5111 -4.2767 C.2 1 noname -0.0195 21 C14 5.9536 -1.6221 -4.9686 C.2 1 noname -0.0318 22 C15 8.3120 -3.2740 -5.3231 C.2 1 noname -0.0309 23 C16 6.8713 -1.3750 -6.0236 C.2 1 noname -0.0198 24 C17 8.0327 -2.1815 -6.1971 C.2 1 noname -0.0523 25 N6 6.6406 -0.3638 -6.8720 N.3 1 noname -0.1417 26 C18 7.2467 0.8103 -6.3800 C.3 1 noname 0.0057 27 C19 6.9833 1.9648 -7.3488 C.3 1 noname -0.0497 28 C20 6.6598 1.1511 -5.0087 C.3 1 noname -0.0497 29 H1 1.0726 -9.8971 -1.5551 H 1 noname 0.2213 30 H2 0.0088 -7.9156 0.7170 H 1 noname 0.0423 31 H3 1.7017 -7.4425 1.4060 H 1 noname 0.0423 32 H4 2.8997 -5.3374 0.3505 H 1 noname 0.0799 33 H5 -0.9657 -6.4268 -1.2072 H 1 noname 0.0639 34 H6 -0.2289 -3.9926 -2.1368 H 1 noname 0.0796 35 H7 0.9271 -1.4976 -0.9921 H 1 noname 0.0877 36 H8 4.5921 -0.4904 -2.8959 H 1 noname 0.0877 37 H9 8.0339 -5.2987 -3.1231 H 1 noname 0.0863 38 H10 5.0622 -1.0069 -4.8456 H 1 noname 0.0660 39 H11 9.2001 -3.8935 -5.4480 H 1 noname 0.0630 40 H12 8.7198 -1.9587 -7.0133 H 1 noname 0.0639 41 H13 6.1085 -0.4674 -7.7243 H 1 noname 0.1284 42 H14 8.3093 0.5760 -6.3146 H 1 noname 0.0462 43 H15 6.7759 2.8734 -6.7834 H 1 noname 0.0246 44 H16 7.8608 2.1198 -7.9765 H 1 noname 0.0246 45 H17 6.1254 1.7238 -7.9765 H 1 noname 0.0246 46 H18 6.4303 0.2302 -4.4727 H 1 noname 0.0246 47 H19 7.3836 1.7329 -4.4381 H 1 noname 0.0246 48 H20 5.7473 1.7329 -5.1386 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 9 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 15 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 20 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 25 1 28 23 24 1 29 25 26 1 30 26 27 1 31 26 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 12 35 1 39 16 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 24 40 1 44 25 41 1 45 26 42 1 46 27 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 28 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1