@MOLECULE 76970877 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9155 -1.3273 0.9206 O.3 1 noname -0.3870 2 O2 -0.0027 4.7409 3.7720 O.2 1 noname -0.2760 3 N1 -4.7045 -1.8401 -1.8620 N.3 1 noname -0.3088 4 N2 -0.4014 2.6818 2.7156 N.3 1 noname -0.1384 5 C1 -4.9131 -1.4561 -3.2572 C.3 1 noname 0.0130 6 C2 -5.7771 -2.5100 -3.9526 C.3 1 noname -0.0313 7 C3 -3.8788 -0.8330 -1.1976 C.3 1 noname 0.0260 8 C4 -5.6193 -0.1000 -3.3128 C.3 1 noname -0.0471 9 C5 -3.5610 -1.3564 -3.9663 C.3 1 noname -0.0471 10 C6 -5.9954 -2.1082 -5.4126 C.3 1 noname 0.0063 11 C7 -3.6606 -1.2349 0.2625 C.3 1 noname 0.0916 12 C8 -2.8361 -0.2292 0.9260 C.2 1 noname -0.0409 13 C9 -2.6351 1.8617 2.1894 C.2 1 noname -0.0257 14 C10 -6.8199 -3.1138 -6.0762 C.2 1 noname -0.0578 15 C11 -3.4618 0.8816 1.5716 C.2 1 noname -0.0360 16 C12 -3.2730 3.0443 2.8085 C.3 1 noname -0.0180 17 C13 -1.2017 1.7311 2.1667 C.2 1 noname -0.0163 18 C14 -1.4125 -0.3686 0.9214 C.2 1 noname -0.0405 19 C15 -2.3564 4.0780 3.5231 C.3 1 noname 0.0256 20 C16 -0.5835 0.6097 1.5468 C.2 1 noname -0.0313 21 C17 -0.8212 3.8898 3.3621 C.2 1 noname 0.1290 22 C18 -7.1542 -2.9641 -7.4170 C.2 1 noname -0.0651 23 C19 -7.2707 -4.2211 -5.3670 C.2 1 noname -0.0651 24 C20 -7.9392 -3.9216 -8.0488 C.2 1 noname -0.0635 25 C21 -8.0557 -5.1786 -5.9987 C.2 1 noname -0.0635 26 C22 -8.3900 -5.0288 -7.3396 C.2 1 noname -0.0695 27 H1 -6.7404 -2.5810 -3.4474 H 1 noname 0.0288 28 H2 -5.2740 -3.4761 -3.9129 H 1 noname 0.0288 29 H3 -4.2328 -2.7459 -1.8249 H 1 noname 0.1228 30 H4 -4.3820 0.1331 -1.2372 H 1 noname 0.0458 31 H5 -2.9156 -0.7620 -1.7027 H 1 noname 0.0458 32 H6 -3.7164 -1.0701 -5.0065 H 1 noname 0.0249 33 H7 -3.0578 -2.3226 -3.9267 H 1 noname 0.0249 34 H8 -2.9454 -0.6056 -3.4709 H 1 noname 0.0249 35 H9 -5.7747 0.1863 -4.3530 H 1 noname 0.0249 36 H10 -6.5825 -0.1710 -2.8077 H 1 noname 0.0249 37 H11 -5.0037 0.6509 -2.8175 H 1 noname 0.0249 38 H12 -6.4985 -1.1420 -5.4523 H 1 noname 0.0316 39 H13 -5.0321 -2.0372 -5.9178 H 1 noname 0.0316 40 H14 -3.1575 -2.2010 0.3021 H 1 noname 0.0665 41 H15 -4.4778 0.9701 1.5891 H 1 noname 0.0629 42 H16 -4.0557 2.7181 3.4934 H 1 noname 0.0321 43 H17 -3.8037 3.5365 1.9936 H 1 noname 0.0321 44 H18 -0.9858 -1.1756 0.4664 H 1 noname 0.0627 45 H19 -2.6335 5.0853 3.2123 H 1 noname 0.0364 46 H20 -2.5390 4.0515 4.5974 H 1 noname 0.0364 47 H21 0.4313 0.5073 1.5494 H 1 noname 0.0639 48 H22 0.5547 2.5265 2.6645 H 1 noname 0.1371 49 H23 -4.7757 -1.5847 1.8558 H 1 noname 0.2109 50 H24 -6.8234 -2.1516 -7.9374 H 1 noname 0.0625 51 H25 -7.0254 -4.3310 -4.3831 H 1 noname 0.0625 52 H26 -8.1845 -3.8116 -9.0327 H 1 noname 0.0622 53 H27 -8.3865 -5.9911 -5.4783 H 1 noname 0.0622 54 H28 -8.9660 -5.7314 -7.8032 H 1 noname 0.0622 @BOND 1 11 1 1 2 1 49 1 3 2 21 2 4 3 5 1 5 3 7 1 6 3 29 1 7 4 17 1 8 4 21 1 9 4 48 1 10 5 6 1 11 5 8 1 12 5 9 1 13 6 10 1 14 6 27 1 15 6 28 1 16 7 11 1 17 7 30 1 18 7 31 1 19 8 35 1 20 8 36 1 21 8 37 1 22 9 32 1 23 9 33 1 24 9 34 1 25 10 14 1 26 10 38 1 27 10 39 1 28 11 12 1 29 11 40 1 30 12 15 2 31 12 18 1 32 13 15 1 33 13 16 1 34 13 17 2 35 14 22 2 36 14 23 1 37 15 41 1 38 16 19 1 39 16 42 1 40 16 43 1 41 17 20 1 42 18 20 2 43 18 44 1 44 19 21 1 45 19 45 1 46 19 46 1 47 20 47 1 48 22 24 1 49 22 50 1 50 23 25 2 51 23 51 1 52 24 26 2 53 24 52 1 54 25 26 1 55 25 53 1 56 26 54 1 @SUBSTRUCTURE 1 noname 1