@MOLECULE 115946 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 3.4651 3.0053 0.5493 O.2 1 noname -0.2946 2 C1 2.3361 3.1380 0.0296 C.2 1 noname 0.0159 3 N1 2.0776 4.3034 -0.8742 N.3 1 noname -0.0660 4 C2 1.2864 2.1432 0.3195 C.2 1 noname -0.0086 5 C3 2.7497 5.5262 -0.3460 C.3 1 noname 0.0322 6 C4 0.6996 4.5826 -1.4026 C.3 1 noname 0.0063 7 C5 1.3642 0.9347 -0.4287 C.2 1 noname -0.0069 8 C6 0.2741 2.4024 1.3007 C.2 1 noname -0.0110 9 C7 1.9603 6.1638 0.8400 C.3 1 noname 0.0674 10 C8 -0.2557 5.2587 -0.3716 C.3 1 noname -0.0374 11 C9 0.3612 -0.0454 -0.2165 C.2 1 noname -0.0240 12 C10 2.4439 0.7109 -1.3857 C.3 1 noname 0.0087 13 C11 -0.7289 1.4061 1.4970 C.2 1 noname -0.0274 14 O2 2.5179 7.4304 1.1581 O.3 1 noname -0.3916 15 C12 0.4523 6.3490 0.4922 C.3 1 noname -0.0245 16 C13 -0.6925 0.1698 0.7305 C.2 1 noname -0.0146 17 C14 -1.7229 -0.8386 0.8836 C.2 1 noname 0.0474 18 N2 -2.9498 -0.3487 1.2598 N.2 1 noname -0.2232 19 C15 -1.5830 -2.2610 0.6715 C.2 1 noname 0.0397 20 C16 -4.0550 -1.1218 1.4702 C.2 1 noname 0.0453 21 C17 -0.5114 -2.9478 0.3020 C.1 1 noname -0.0102 22 C18 -2.7332 -3.0362 0.8984 C.2 1 noname 0.0368 23 N3 -3.9073 -2.4652 1.2835 N.2 1 noname -0.2318 24 C19 0.4413 -3.6078 -0.0344 C.1 1 noname -0.0269 25 C20 -2.6673 -4.4834 0.7173 C.3 1 noname 0.0467 26 C21 1.5021 -4.3211 -0.4046 C.2 1 noname -0.0258 27 C22 -3.0123 -5.1785 2.0359 C.3 1 noname -0.0597 28 C23 2.6902 -3.6589 -0.8452 C.2 1 noname 0.0129 29 C24 1.4869 -5.7559 -0.3704 C.2 1 noname -0.0243 30 N4 3.7628 -4.4471 -1.2156 N.2 1 noname -0.2633 31 C25 2.6065 -6.5494 -0.7577 C.2 1 noname -0.0315 32 C26 3.7558 -5.8281 -1.1857 C.2 1 noname 0.0173 33 N5 4.8507 -6.5003 -1.5665 N.3 1 noname -0.1209 34 H1 3.7036 5.1820 0.0537 H 1 noname 0.0462 35 H2 2.7295 6.2442 -1.1658 H 1 noname 0.0462 36 H3 0.8462 5.3032 -2.2072 H 1 noname 0.0435 37 H4 0.2761 3.6019 -1.6197 H 1 noname 0.0435 38 H5 0.2673 3.3266 1.8785 H 1 noname 0.0631 39 H6 2.0796 5.5608 1.7402 H 1 noname 0.0613 40 H7 -1.0095 5.7827 -0.9591 H 1 noname 0.0281 41 H8 -0.5545 4.4725 0.3217 H 1 noname 0.0281 42 H9 0.4006 -0.9733 -0.7870 H 1 noname 0.0632 43 H10 3.3722 0.5185 -0.8478 H 1 noname 0.0280 44 H11 2.2021 -0.1479 -2.0119 H 1 noname 0.0280 45 H12 2.5634 1.5950 -2.0119 H 1 noname 0.0280 46 H13 -1.5173 1.5881 2.2274 H 1 noname 0.0629 47 H14 2.5619 7.5303 2.1118 H 1 noname 0.2104 48 H15 -0.0601 6.3187 1.4538 H 1 noname 0.0294 49 H16 0.4167 7.2529 -0.1160 H 1 noname 0.0294 50 H17 -5.0083 -0.6880 1.7723 H 1 noname 0.1061 51 H18 -3.4494 -4.7316 -0.0001 H 1 noname 0.0329 52 H19 -1.6260 -4.7098 0.4885 H 1 noname 0.0329 53 H20 -2.9761 -6.2591 1.8973 H 1 noname 0.0234 54 H21 -2.2923 -4.8859 2.8002 H 1 noname 0.0234 55 H22 -4.0143 -4.8859 2.3496 H 1 noname 0.0234 56 H23 2.7767 -2.5736 -0.8977 H 1 noname 0.0853 57 H24 0.5840 -6.2661 -0.0352 H 1 noname 0.0637 58 H25 2.5852 -7.6388 -0.7284 H 1 noname 0.0656 59 H26 4.8057 -7.4991 -1.7100 H 1 noname 0.1257 60 H27 5.7210 -6.0082 -1.7100 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 15 1 16 11 16 2 17 13 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 8 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 20 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 31 58 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1