@MOLECULE 35609 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.5644 -3.1319 0.7172 O.3 1 noname -0.3786 2 C1 2.3907 -2.0793 -0.2810 C.3 1 noname 0.0599 3 C2 1.9241 -2.9605 2.0226 C.3 1 noname 0.0599 4 C3 0.8874 -1.7144 -0.4910 C.3 1 noname 0.0281 5 C4 0.5385 -2.2448 1.9802 C.3 1 noname 0.0281 6 N1 0.0871 -2.2029 0.6099 N.3 1 noname -0.0868 7 C5 -1.1026 -2.7864 0.3629 C.2 1 noname 0.0581 8 N2 -1.1748 -4.1497 0.3498 N.2 1 noname -0.2560 9 C6 -2.3071 -2.0714 0.2226 C.2 1 noname -0.0143 10 C7 -2.3488 -4.8439 0.2295 C.2 1 noname 0.0752 11 C8 -3.4856 -2.7757 0.1052 C.2 1 noname 0.1133 12 C9 -2.6294 -0.7204 0.2207 C.2 1 noname 0.0338 13 N3 -3.4930 -4.1219 0.1081 N.2 1 noname -0.2404 14 C10 -2.4133 -6.2696 0.2495 C.2 1 noname 0.0002 15 N4 -4.4782 -1.8887 0.0337 N.3 1 noname 0.0476 16 N5 -3.9670 -0.6991 0.1139 N.2 1 noname -0.2882 17 C11 -3.6361 -7.0199 0.1705 C.2 1 noname -0.0052 18 C12 -1.1975 -7.0244 0.3552 C.2 1 noname -0.0139 19 C13 -5.8492 -2.2393 -0.1746 C.3 1 noname -0.0043 20 C14 -3.6311 -8.4237 0.1870 C.2 1 noname -0.0790 21 C15 -4.9854 -6.6514 0.0682 C.2 1 noname -0.0302 22 C16 -1.1957 -8.4410 0.3739 C.2 1 noname -0.0380 23 C17 -6.5861 -2.7502 1.1142 C.3 1 noname -0.0195 24 C18 -6.5853 -1.1797 -1.0545 C.3 1 noname -0.0195 25 N6 -4.8880 -8.8888 0.0969 N.3 1 noname -0.0764 26 C19 -2.4204 -9.1553 0.2876 C.2 1 noname -0.0272 27 C20 -5.7208 -7.8336 0.0246 C.2 1 noname -0.1103 28 C21 -7.9865 -2.1340 1.3856 C.3 1 noname 0.0004 29 C22 -7.3754 -0.1719 -0.1756 C.3 1 noname 0.0004 30 N7 -8.2420 -0.7544 0.8776 N.3 1 noname -0.2988 31 C23 -8.3280 0.1720 2.0054 C.3 1 noname 0.0234 32 C24 -9.4205 -0.2326 2.8854 C.2 1 noname -0.0487 33 C25 -9.6972 0.5017 4.0326 C.2 1 noname -0.0531 34 C26 -10.1838 -1.3523 2.5759 C.2 1 noname -0.0531 35 C27 -10.7372 0.1165 4.8705 C.2 1 noname -0.0595 36 C28 -11.2239 -1.7376 3.4137 C.2 1 noname -0.0595 37 C29 -11.5006 -1.0032 4.5610 C.2 1 noname -0.0613 38 H1 2.8830 -1.2042 0.1432 H 1 noname 0.0580 39 H2 2.7551 -2.5114 -1.2130 H 1 noname 0.0580 40 H3 1.7444 -3.9773 2.3718 H 1 noname 0.0580 41 H4 2.6011 -2.3070 2.5727 H 1 noname 0.0580 42 H5 0.7976 -0.6289 -0.4492 H 1 noname 0.0459 43 H6 0.5303 -2.2574 -1.3661 H 1 noname 0.0459 44 H7 -0.1839 -2.8666 2.5091 H 1 noname 0.0459 45 H8 0.6816 -1.2051 2.2748 H 1 noname 0.0459 46 H9 -1.9692 0.1442 0.2890 H 1 noname 0.0865 47 H10 -0.2423 -6.5038 0.4237 H 1 noname 0.0630 48 H11 -5.7478 -3.1341 -0.7886 H 1 noname 0.0528 49 H12 -5.3864 -5.6386 0.0299 H 1 noname 0.0643 50 H13 -0.2524 -8.9811 0.4546 H 1 noname 0.0623 51 H14 -6.7692 -3.8114 0.9456 H 1 noname 0.0299 52 H15 -5.9665 -2.4304 1.9520 H 1 noname 0.0299 53 H16 -5.8098 -0.6035 -1.5591 H 1 noname 0.0299 54 H17 -7.3273 -1.7238 -1.6388 H 1 noname 0.0299 55 H18 -5.1593 -9.8616 0.0854 H 1 noname 0.1522 56 H19 -2.4308 -10.2452 0.2984 H 1 noname 0.0642 57 H20 -6.8043 -7.9214 -0.0555 H 1 noname 0.0789 58 H21 -8.6965 -2.7554 0.8398 H 1 noname 0.0431 59 H22 -8.0655 -2.0388 2.4686 H 1 noname 0.0431 60 H23 -6.6297 0.4016 0.3750 H 1 noname 0.0431 61 H24 -8.0691 0.3369 -0.8450 H 1 noname 0.0431 62 H25 -7.4064 0.0597 2.5765 H 1 noname 0.0481 63 H26 -8.5994 1.1444 1.5944 H 1 noname 0.0481 64 H27 -9.0986 1.3797 4.2753 H 1 noname 0.0626 65 H28 -9.9668 -1.9282 1.6763 H 1 noname 0.0626 66 H29 -10.9542 0.6923 5.7701 H 1 noname 0.0622 67 H30 -11.8225 -2.6156 3.1711 H 1 noname 0.0622 68 H31 -12.3162 -1.3053 5.2180 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 17 21 1 24 18 22 2 25 19 23 1 26 19 24 1 27 20 25 1 28 20 26 2 29 21 27 2 30 22 26 1 31 23 28 1 32 24 29 1 33 25 27 1 34 28 30 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 2 39 32 34 1 40 33 35 1 41 34 36 2 42 35 37 2 43 36 37 1 44 2 38 1 45 2 39 1 46 3 40 1 47 3 41 1 48 4 42 1 49 4 43 1 50 5 44 1 51 5 45 1 52 12 46 1 53 18 47 1 54 19 48 1 55 21 49 1 56 22 50 1 57 23 51 1 58 23 52 1 59 24 53 1 60 24 54 1 61 25 55 1 62 26 56 1 63 27 57 1 64 28 58 1 65 28 59 1 66 29 60 1 67 29 61 1 68 31 62 1 69 31 63 1 70 33 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 37 68 1 @SUBSTRUCTURE 1 noname 1