@MOLECULE 50394848 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 7.9904 1.3237 -0.9701 O.2 1 noname -0.2520 2 C1 7.1290 1.1068 -0.0906 C.2 1 noname 0.0509 3 O2 7.4314 1.2956 1.2115 O.3 1 noname -0.2024 4 N1 5.9055 0.6869 -0.4402 N.3 1 noname -0.0269 5 C2 8.3870 2.2780 1.5832 C.3 1 noname 0.0467 6 C3 4.8870 0.4329 0.6351 C.3 1 noname 0.0209 7 C4 5.5943 0.4850 -1.8881 C.3 1 noname 0.0209 8 C5 3.6091 -0.3136 0.1606 C.3 1 noname 0.0120 9 C6 4.1067 0.7689 -2.1746 C.3 1 noname 0.0120 10 N2 3.1864 0.0205 -1.2366 N.3 1 noname -0.2964 11 C7 2.5938 -1.1906 -1.8437 C.3 1 noname 0.0251 12 C8 1.8290 -0.8626 -3.0557 C.2 1 noname -0.0294 13 C9 2.2793 -1.3112 -4.3088 C.2 1 noname 0.0174 14 C10 0.6580 -0.0798 -2.9456 C.2 1 noname 0.0031 15 N3 1.5771 -0.9408 -5.4131 N.2 1 noname -0.2456 16 C11 -0.0492 0.3592 -4.0876 C.2 1 noname 0.0130 17 C12 0.4689 -0.1285 -5.3414 C.2 1 noname 0.0633 18 C13 -1.1365 1.2890 -3.9580 C.2 1 noname 0.0827 19 N4 0.1012 0.3984 -6.5322 N.3 1 noname 0.0131 20 N5 -1.8053 1.7527 -5.0593 N.2 1 noname -0.2172 21 N6 -1.5341 1.7401 -2.7159 N.2 1 noname -0.2386 22 C14 0.6842 1.5396 -7.0373 C.2 1 noname -0.0101 23 C15 -2.8950 2.5723 -4.9431 C.2 1 noname 0.0964 24 C16 -2.6191 2.5517 -2.5715 C.2 1 noname 0.0686 25 C17 0.2375 2.0235 -8.2925 C.2 1 noname 0.0077 26 C18 1.7159 2.2839 -6.3681 C.2 1 noname -0.0265 27 N7 -3.2947 2.9381 -3.6924 N.2 1 noname -0.2274 28 N8 -3.5512 3.0033 -6.0291 N.3 1 noname -0.0771 29 C19 -3.0486 2.9973 -1.2492 C.3 1 noname 0.0696 30 N9 0.8111 3.1693 -8.7979 N.2 1 noname -0.2277 31 C20 2.2967 3.4610 -6.8984 C.2 1 noname 0.0028 32 C21 1.8028 3.8874 -8.1569 C.2 1 noname 0.0326 33 O3 2.3039 5.0010 -8.7323 O.3 1 noname -0.2487 34 C22 1.5474 6.1292 -8.3183 C.3 1 noname 0.0440 35 H1 8.4439 2.3365 2.6702 H 1 noname 0.0536 36 H2 9.3632 2.0053 1.1824 H 1 noname 0.0536 37 H3 8.0872 3.2463 1.1824 H 1 noname 0.0536 38 H4 5.3840 -0.2314 1.3421 H 1 noname 0.0449 39 H5 4.5617 1.4232 0.9539 H 1 noname 0.0449 40 H6 6.1719 1.2368 -2.4259 H 1 noname 0.0449 41 H7 5.7608 -0.5740 -2.0851 H 1 noname 0.0449 42 H8 3.8624 -1.3734 0.1336 H 1 noname 0.0444 43 H9 2.7939 0.0361 0.7940 H 1 noname 0.0444 44 H10 3.9474 1.8267 -1.9654 H 1 noname 0.0444 45 H11 3.9020 0.3732 -3.1695 H 1 noname 0.0444 46 H12 3.4274 -1.8135 -2.1679 H 1 noname 0.0481 47 H13 1.8730 -1.5767 -1.1230 H 1 noname 0.0481 48 H14 3.1629 -1.9392 -4.4230 H 1 noname 0.0843 49 H15 0.2914 0.1919 -1.9557 H 1 noname 0.0635 50 H16 -0.6243 -0.0704 -7.0556 H 1 noname 0.1358 51 H17 -0.5409 1.5185 -8.8645 H 1 noname 0.0857 52 H18 2.0792 1.9352 -5.4014 H 1 noname 0.0641 53 H19 -4.5471 3.1657 -5.9860 H 1 noname 0.1273 54 H20 -3.0498 3.1657 -6.8907 H 1 noname 0.1273 55 H21 -3.2523 2.1295 -0.6218 H 1 noname 0.0312 56 H22 -2.2606 3.5975 -0.7943 H 1 noname 0.0312 57 H23 -3.9535 3.5975 -1.3441 H 1 noname 0.0312 58 H24 3.0778 4.0066 -6.3690 H 1 noname 0.0667 59 H25 1.5207 6.1690 -7.2294 H 1 noname 0.0535 60 H26 2.0095 7.0379 -8.7039 H 1 noname 0.0535 61 H27 0.5312 6.0466 -8.7039 H 1 noname 0.0535 @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 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 11 46 1 50 11 47 1 51 13 48 1 52 14 49 1 53 19 50 1 54 25 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 31 58 1 62 34 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1