@MOLECULE 174746 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4102 -3.2146 -1.6829 O.3 1 noname -0.3783 2 C1 -0.5521 -1.8381 -2.1467 C.3 1 noname 0.0625 3 C2 -1.3558 -3.7479 -0.7040 C.3 1 noname 0.0599 4 C3 -0.9341 -0.8144 -1.0251 C.3 1 noname 0.0365 5 C4 -2.2454 -2.7176 0.0514 C.3 1 noname 0.0284 6 N1 -1.5040 -1.4783 0.1633 N.3 1 noname -0.0852 7 C5 0.3205 0.0729 -0.8191 C.3 1 noname -0.0469 8 C6 -1.3117 -1.0000 1.4353 C.2 1 noname 0.0639 9 N2 -0.5908 -1.8088 2.2546 N.2 1 noname -0.2161 10 C7 -1.6481 0.2889 1.9168 C.2 1 noname 0.0146 11 C8 -0.1701 -1.4526 3.4997 C.2 1 noname 0.0866 12 C9 -1.1537 0.6819 3.1928 C.2 1 noname 0.0585 13 C10 -2.4359 1.2529 1.2219 C.2 1 noname -0.0075 14 N3 -0.4487 -0.1895 3.9336 N.2 1 noname -0.2091 15 C11 0.5347 -2.3644 4.3334 C.2 1 noname 0.0408 16 N4 -1.4091 1.9125 3.7236 N.2 1 noname -0.2028 17 C12 -2.7127 2.5220 1.7850 C.2 1 noname -0.0084 18 C13 0.9652 -1.9736 5.6425 C.2 1 noname 0.0912 19 C14 0.8334 -3.6983 3.9018 C.2 1 noname 0.0035 20 C15 -2.1761 2.8317 3.0587 C.2 1 noname 0.0303 21 O2 0.7146 -0.7341 6.1152 O.3 1 noname -0.2374 22 N5 1.6396 -2.8959 6.4017 N.2 1 noname -0.2181 23 C16 1.5316 -4.6452 4.6949 C.2 1 noname -0.0300 24 C17 -2.4287 4.0711 3.6351 C.2 1 noname -0.0263 25 C18 -0.0695 -0.8272 7.2955 C.3 1 noname 0.0440 26 C19 1.9229 -4.1711 5.9775 C.2 1 noname 0.0164 27 C20 -2.4842 4.1960 5.0184 C.2 1 noname -0.0219 28 C21 -2.6258 5.1856 2.8282 C.2 1 noname -0.0330 29 C22 -2.7368 5.4354 5.5947 C.2 1 noname -0.0348 30 C23 -2.8784 6.4250 3.4045 C.2 1 noname -0.0496 31 C24 -2.9339 6.5499 4.7878 C.2 1 noname -0.0396 32 C25 -2.7951 5.5666 7.0476 C.3 1 noname 0.0683 33 O3 -1.5508 5.1746 7.6086 O.3 1 noname -0.3915 34 H1 0.4429 -1.5685 -2.5005 H 1 noname 0.0582 35 H2 -1.3880 -1.8735 -2.8455 H 1 noname 0.0582 36 H3 -2.0319 -4.3599 -1.3010 H 1 noname 0.0580 37 H4 -0.7183 -4.2142 0.0472 H 1 noname 0.0580 38 H5 -1.7882 -0.1736 -1.2437 H 1 noname 0.0492 39 H6 -3.1104 -2.4915 -0.5720 H 1 noname 0.0459 40 H7 -2.3871 -3.0726 1.0722 H 1 noname 0.0459 41 H8 0.5030 0.2020 0.2477 H 1 noname 0.0247 42 H9 1.1842 -0.4063 -1.2801 H 1 noname 0.0247 43 H10 0.1564 1.0469 -1.2801 H 1 noname 0.0247 44 H11 -2.8361 1.0139 0.2366 H 1 noname 0.0632 45 H12 -3.3264 3.2459 1.2487 H 1 noname 0.0645 46 H13 0.5097 -4.0119 2.9094 H 1 noname 0.0632 47 H14 1.7498 -5.6549 4.3471 H 1 noname 0.0639 48 H15 -0.2328 -1.8765 7.5413 H 1 noname 0.0535 49 H16 0.4525 -0.3383 8.1180 H 1 noname 0.0535 50 H17 -1.0300 -0.3383 7.1330 H 1 noname 0.0535 51 H18 2.4659 -4.8159 6.6686 H 1 noname 0.0840 52 H19 -2.3296 3.3221 5.6511 H 1 noname 0.0633 53 H20 -2.5823 5.0877 1.7434 H 1 noname 0.0629 54 H21 -3.0330 7.2990 2.7717 H 1 noname 0.0622 55 H22 -3.1320 7.5218 5.2397 H 1 noname 0.0626 56 H23 -2.9113 6.6269 7.2721 H 1 noname 0.0614 57 H24 -3.5325 4.8493 7.4077 H 1 noname 0.0614 58 H25 -1.6115 5.1937 8.5664 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 2 23 18 21 1 24 18 22 1 25 19 23 2 26 20 24 1 27 21 25 1 28 22 26 2 29 23 26 1 30 24 27 2 31 24 28 1 32 27 29 1 33 28 30 2 34 29 31 2 35 29 32 1 36 30 31 1 37 32 33 1 38 2 34 1 39 2 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 7 42 1 47 7 43 1 48 13 44 1 49 17 45 1 50 19 46 1 51 23 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 33 58 1 @SUBSTRUCTURE 1 noname 1