@MOLECULE 127498 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.7901 0.0674 1.4957 O.2 1 noname -0.2509 2 C1 5.5647 0.3088 1.5466 C.2 1 noname 0.1315 3 N1 4.9070 1.1862 0.7424 N.3 1 noname -0.0966 4 N2 4.7010 -0.2597 2.4037 N.3 1 noname -0.1028 5 C2 3.6059 1.1907 1.1032 C.2 1 noname 0.0660 6 C3 5.4297 1.9443 -0.3787 C.3 1 noname 0.0261 7 C4 3.5026 0.2991 2.1784 C.2 1 noname 0.0538 8 C5 4.9974 -1.2543 3.3582 C.3 1 noname 0.0008 9 C6 2.4667 1.8591 0.5997 C.2 1 noname 0.0538 10 C7 5.6962 3.4444 -0.0431 C.3 1 noname -0.0232 11 C8 6.5026 1.2139 -1.2413 C.3 1 noname -0.0232 12 C9 2.2974 0.1220 2.8834 C.2 1 noname 0.0380 13 N3 2.4236 2.5986 -0.5623 N.2 1 noname -0.2184 14 C10 1.2530 1.6608 1.3467 C.2 1 noname 0.0266 15 C11 6.9979 4.0451 -0.6393 C.3 1 noname 0.0073 16 C12 7.9144 1.6089 -0.8003 C.3 1 noname 0.0073 17 N4 1.2261 0.8441 2.4443 N.2 1 noname -0.2299 18 C13 1.2764 3.1771 -1.0418 C.2 1 noname 0.0249 19 C14 0.0646 2.2933 0.8848 C.2 1 noname 0.0043 20 N5 8.1588 3.0941 -0.7414 N.3 1 noname -0.0617 21 C15 1.3018 3.8880 -2.2360 C.2 1 noname -0.0206 22 C16 0.0656 3.0488 -0.3182 C.2 1 noname -0.0033 23 C17 9.4114 3.5685 -0.7800 C.2 1 noname 0.0549 24 C18 2.4608 4.5482 -2.6273 C.2 1 noname -0.0051 25 C19 0.1683 3.9387 -3.0389 C.2 1 noname -0.0460 26 O2 10.3765 2.7787 -0.8648 O.2 1 noname -0.2864 27 C20 9.6490 5.0079 -0.7229 C.3 1 noname 0.1169 28 C21 2.4862 5.2591 -3.8214 C.2 1 noname 0.0077 29 C22 0.1937 4.6497 -4.2330 C.2 1 noname -0.0438 30 O3 10.4422 5.3120 0.4150 O.3 1 noname -0.3870 31 O4 3.6118 5.9003 -4.2015 O.3 1 noname -0.2767 32 C23 1.3527 5.3099 -4.6243 C.2 1 noname -0.0222 33 C24 4.4147 5.0257 -4.9805 C.3 1 noname 0.0423 34 H1 4.5483 1.9317 -1.0199 H 1 noname 0.0477 35 H2 4.8751 -0.8438 4.3605 H 1 noname 0.0404 36 H3 4.3202 -2.0981 3.2259 H 1 noname 0.0404 37 H4 6.0260 -1.5897 3.2259 H 1 noname 0.0404 38 H5 4.8822 3.9976 -0.5117 H 1 noname 0.0296 39 H6 5.8297 3.4826 1.0380 H 1 noname 0.0296 40 H7 6.4053 0.1489 -1.0305 H 1 noname 0.0296 41 H8 6.3894 1.5800 -2.2618 H 1 noname 0.0296 42 H9 2.1975 -0.5488 3.7368 H 1 noname 0.0857 43 H10 6.7638 4.3123 -1.6698 H 1 noname 0.0436 44 H11 7.3259 4.8126 0.0617 H 1 noname 0.0436 45 H12 8.0175 1.2583 0.2266 H 1 noname 0.0436 46 H13 8.5860 1.2361 -1.5736 H 1 noname 0.0436 47 H14 -0.8570 2.1978 1.4590 H 1 noname 0.0646 48 H15 -0.8472 3.5222 -0.6799 H 1 noname 0.0646 49 H16 3.3497 4.5084 -1.9977 H 1 noname 0.0657 50 H17 -0.7405 3.4211 -2.7320 H 1 noname 0.0629 51 H18 10.2495 5.2713 -1.5936 H 1 noname 0.0661 52 H19 8.6843 5.4887 -0.5605 H 1 noname 0.0661 53 H20 -0.6952 4.6895 -4.8626 H 1 noname 0.0623 54 H21 10.7318 4.4964 0.8304 H 1 noname 0.2107 55 H22 1.3726 5.8673 -5.5607 H 1 noname 0.0650 56 H23 5.0014 4.3866 -4.3207 H 1 noname 0.0535 57 H24 3.7738 4.4077 -5.6095 H 1 noname 0.0535 58 H25 5.0851 5.6114 -5.6095 H 1 noname 0.0535 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 1 35 28 32 2 36 29 32 1 37 31 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 30 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @SUBSTRUCTURE 1 noname 1