@MOLECULE 50300077 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 1.2071 -1.1907 5.1248 O.2 1 noname -0.2519 2 C1 1.8788 -1.9367 4.3799 C.2 1 noname 0.0511 3 O2 2.5997 -2.9477 4.9097 O.3 1 noname -0.2003 4 N1 1.8833 -1.7328 3.0555 N.3 1 noname -0.0283 5 C2 2.1632 -3.5816 6.1030 C.3 1 noname 0.0549 6 C3 2.6932 -2.6344 2.1705 C.3 1 noname 0.0099 7 C4 1.0786 -0.6064 2.4773 C.3 1 noname 0.0099 8 C5 3.1519 -4.6849 6.4854 C.3 1 noname -0.0409 9 C6 3.0932 -2.0209 0.8031 C.3 1 noname -0.0190 10 C7 0.7016 -0.8015 0.9862 C.3 1 noname -0.0190 11 C8 1.9768 -1.1357 0.1451 C.3 1 noname 0.0498 12 N2 2.5780 0.0229 -0.4402 N.3 1 noname 0.0477 13 N3 2.6227 1.2352 0.0489 N.2 1 noname -0.2883 14 C9 3.1960 -0.0009 -1.6272 C.2 1 noname 0.1132 15 C10 3.2542 2.0820 -0.7980 C.2 1 noname 0.0335 16 N4 3.4599 -1.0155 -2.5024 N.2 1 noname -0.2427 17 C11 3.6152 1.2913 -1.8845 C.2 1 noname -0.0167 18 C12 4.1308 -0.7922 -3.6760 C.2 1 noname 0.0746 19 C13 4.3036 1.5305 -3.0859 C.2 1 noname 0.0576 20 N5 4.5036 0.4899 -3.9222 N.2 1 noname -0.2583 21 C14 4.4779 -1.7946 -4.6331 C.2 1 noname -0.0184 22 N6 4.9030 2.6813 -3.4329 N.3 1 noname -0.0868 23 C15 5.2528 -1.4668 -5.8137 C.2 1 noname -0.0118 24 C16 4.0423 -3.1460 -4.4164 C.2 1 noname -0.0118 25 C17 4.2063 3.7218 -4.1467 C.3 1 noname 0.0281 26 C18 6.3302 2.7273 -3.2509 C.3 1 noname 0.0281 27 C19 5.5792 -2.4703 -6.7696 C.2 1 noname -0.0222 28 C20 4.3603 -4.1626 -5.3637 C.2 1 noname -0.0222 29 C21 5.0560 4.3506 -5.3115 C.3 1 noname 0.0599 30 C22 7.0193 2.8191 -4.6465 C.3 1 noname 0.0599 31 C23 5.1201 -3.8063 -6.5226 C.2 1 noname -0.0033 32 O3 6.3101 3.6523 -5.6298 O.3 1 noname -0.3786 33 N7 5.4151 -4.7614 -7.4150 N.3 1 noname -0.1343 34 C24 5.5586 -4.4473 -8.7097 C.2 1 noname 0.0382 35 O4 5.8337 -5.3383 -9.5422 O.2 1 noname -0.2747 36 N8 5.4071 -3.1781 -9.1121 N.3 1 noname -0.0587 37 C25 5.5581 -2.8477 -10.4745 C.3 1 noname 0.0011 38 C26 5.3352 -1.3457 -10.6627 C.3 1 noname -0.0521 39 H1 2.2028 -2.8110 6.8729 H 1 noname 0.0570 40 H2 1.2128 -4.0522 5.8514 H 1 noname 0.0570 41 H3 3.6233 -2.8004 2.7140 H 1 noname 0.0437 42 H4 2.0352 -3.4742 1.9471 H 1 noname 0.0437 43 H5 0.1422 -0.6093 3.0351 H 1 noname 0.0437 44 H6 1.7347 0.2631 2.5183 H 1 noname 0.0437 45 H7 3.2152 -4.7556 7.5713 H 1 noname 0.0254 46 H8 2.8096 -5.6365 6.0787 H 1 noname 0.0254 47 H9 4.1352 -4.4486 6.0787 H 1 noname 0.0254 48 H10 3.9233 -1.3475 1.0168 H 1 noname 0.0299 49 H11 3.2378 -2.8688 0.1336 H 1 noname 0.0299 50 H12 0.0572 -1.6796 0.9429 H 1 noname 0.0299 51 H13 0.3347 0.1618 0.6318 H 1 noname 0.0299 52 H14 1.5692 -1.6955 -0.6968 H 1 noname 0.0528 53 H15 3.4299 3.1464 -0.6422 H 1 noname 0.0865 54 H16 5.5965 -0.4468 -5.9858 H 1 noname 0.0630 55 H17 3.4664 -3.4018 -3.5270 H 1 noname 0.0630 56 H18 3.3536 3.2144 -4.5978 H 1 noname 0.0459 57 H19 4.0453 4.4992 -3.3997 H 1 noname 0.0459 58 H20 6.5251 3.6552 -2.7132 H 1 noname 0.0459 59 H21 6.5971 1.7707 -2.8016 H 1 noname 0.0459 60 H22 6.1598 -2.2247 -7.6588 H 1 noname 0.0639 61 H23 4.0300 -5.1892 -5.2054 H 1 noname 0.0639 62 H24 4.4619 4.2571 -6.2206 H 1 noname 0.0580 63 H25 5.3789 5.3342 -4.9703 H 1 noname 0.0580 64 H26 7.9714 3.3276 -4.4943 H 1 noname 0.0580 65 H27 6.9992 1.8165 -5.0737 H 1 noname 0.0580 66 H28 5.5292 -5.7180 -7.1117 H 1 noname 0.1384 67 H29 5.1851 -2.4893 -8.4076 H 1 noname 0.1323 68 H30 6.5987 -3.0691 -10.7114 H 1 noname 0.0430 69 H31 4.7571 -3.3773 -10.9903 H 1 noname 0.0430 70 H32 5.2637 -0.8640 -9.6875 H 1 noname 0.0243 71 H33 6.1719 -0.9210 -11.2173 H 1 noname 0.0243 72 H34 4.4112 -1.1822 -11.2173 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 21 23 2 26 21 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 2 31 25 29 1 32 26 30 1 33 27 31 2 34 28 31 1 35 29 32 1 36 30 32 1 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 10 50 1 55 10 51 1 56 11 52 1 57 15 53 1 58 23 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 27 60 1 65 28 61 1 66 29 62 1 67 29 63 1 68 30 64 1 69 30 65 1 70 33 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 38 71 1 76 38 72 1 @SUBSTRUCTURE 1 noname 1