@MOLECULE 35585 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.2071 -1.1907 5.1248 O.2 1 noname -0.2522 2 C1 1.8788 -1.9367 4.3799 C.2 1 noname 0.0503 3 O2 2.5997 -2.9477 4.9097 O.3 1 noname -0.2025 4 N1 1.8833 -1.7328 3.0555 N.3 1 noname -0.0285 5 C2 2.1632 -3.5816 6.1030 C.3 1 noname 0.0467 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 3.0932 -2.0209 0.8031 C.3 1 noname -0.0190 9 C6 0.7016 -0.8015 0.9862 C.3 1 noname -0.0190 10 C7 1.9768 -1.1357 0.1451 C.3 1 noname 0.0498 11 N2 2.5780 0.0229 -0.4402 N.3 1 noname 0.0477 12 N3 2.6227 1.2352 0.0489 N.2 1 noname -0.2883 13 C8 3.1960 -0.0009 -1.6272 C.2 1 noname 0.1132 14 C9 3.2542 2.0820 -0.7980 C.2 1 noname 0.0335 15 N4 3.4599 -1.0155 -2.5024 N.2 1 noname -0.2427 16 C10 3.6152 1.2913 -1.8845 C.2 1 noname -0.0167 17 C11 4.1308 -0.7922 -3.6760 C.2 1 noname 0.0746 18 C12 4.3036 1.5305 -3.0859 C.2 1 noname 0.0576 19 N5 4.5036 0.4899 -3.9222 N.2 1 noname -0.2583 20 C13 4.4779 -1.7946 -4.6331 C.2 1 noname -0.0184 21 N6 4.9030 2.6813 -3.4329 N.3 1 noname -0.0868 22 C14 5.2528 -1.4668 -5.8137 C.2 1 noname -0.0118 23 C15 4.0423 -3.1460 -4.4164 C.2 1 noname -0.0118 24 C16 4.2063 3.7218 -4.1467 C.3 1 noname 0.0281 25 C17 6.3302 2.7273 -3.2509 C.3 1 noname 0.0281 26 C18 5.5792 -2.4703 -6.7696 C.2 1 noname -0.0222 27 C19 4.3603 -4.1626 -5.3637 C.2 1 noname -0.0222 28 C20 5.0560 4.3506 -5.3115 C.3 1 noname 0.0599 29 C21 7.0193 2.8191 -4.6465 C.3 1 noname 0.0599 30 C22 5.1201 -3.8063 -6.5226 C.2 1 noname -0.0033 31 O3 6.3101 3.6523 -5.6298 O.3 1 noname -0.3786 32 N7 5.4151 -4.7614 -7.4150 N.3 1 noname -0.1344 33 C23 5.5586 -4.4473 -8.7097 C.2 1 noname 0.0375 34 O4 5.8337 -5.3383 -9.5422 O.2 1 noname -0.2749 35 N8 5.4071 -3.1781 -9.1121 N.3 1 noname -0.0607 36 C24 5.5581 -2.8477 -10.4745 C.3 1 noname -0.0076 37 H1 2.2091 -4.6634 5.9775 H 1 noname 0.0536 38 H2 2.8086 -3.2840 6.9295 H 1 noname 0.0536 39 H3 1.1369 -3.2840 6.3181 H 1 noname 0.0536 40 H4 3.6233 -2.8004 2.7140 H 1 noname 0.0437 41 H5 2.0352 -3.4742 1.9471 H 1 noname 0.0437 42 H6 0.1422 -0.6093 3.0351 H 1 noname 0.0437 43 H7 1.7347 0.2631 2.5183 H 1 noname 0.0437 44 H8 3.9233 -1.3475 1.0168 H 1 noname 0.0299 45 H9 3.2378 -2.8688 0.1336 H 1 noname 0.0299 46 H10 0.0572 -1.6796 0.9429 H 1 noname 0.0299 47 H11 0.3347 0.1618 0.6318 H 1 noname 0.0299 48 H12 1.5692 -1.6955 -0.6968 H 1 noname 0.0528 49 H13 3.4299 3.1464 -0.6422 H 1 noname 0.0865 50 H14 5.5965 -0.4468 -5.9858 H 1 noname 0.0630 51 H15 3.4664 -3.4018 -3.5270 H 1 noname 0.0630 52 H16 3.3536 3.2144 -4.5978 H 1 noname 0.0459 53 H17 4.0453 4.4992 -3.3997 H 1 noname 0.0459 54 H18 6.5251 3.6552 -2.7132 H 1 noname 0.0459 55 H19 6.5971 1.7707 -2.8016 H 1 noname 0.0459 56 H20 6.1598 -2.2247 -7.6588 H 1 noname 0.0639 57 H21 4.0300 -5.1892 -5.2054 H 1 noname 0.0639 58 H22 4.4619 4.2571 -6.2206 H 1 noname 0.0580 59 H23 5.3789 5.3342 -4.9703 H 1 noname 0.0580 60 H24 7.9714 3.3276 -4.4943 H 1 noname 0.0580 61 H25 6.9992 1.8165 -5.0737 H 1 noname 0.0580 62 H26 5.5292 -5.7180 -7.1117 H 1 noname 0.1384 63 H27 5.1851 -2.4893 -8.4076 H 1 noname 0.1320 64 H28 5.6235 -3.7616 -11.0649 H 1 noname 0.0397 65 H29 4.6991 -2.2630 -10.8039 H 1 noname 0.0397 66 H30 6.4683 -2.2630 -10.6078 H 1 noname 0.0397 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 29 31 1 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 10 48 1 53 14 49 1 54 22 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 32 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1