@MOLECULE 174344 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.0957 3.3441 -1.1176 O.3 1 noname -0.3783 2 C1 4.0487 3.7044 -0.1714 C.3 1 noname 0.0625 3 C2 4.6834 2.6071 -2.3115 C.3 1 noname 0.0600 4 C3 3.2577 2.4377 0.2891 C.3 1 noname 0.0380 5 C4 3.5799 1.5367 -2.0551 C.3 1 noname 0.0299 6 N1 3.5199 1.3053 -0.6276 N.3 1 noname -0.0528 7 C5 3.5909 2.2823 1.7916 C.3 1 noname -0.0468 8 C6 3.7782 0.0232 -0.2314 C.2 1 noname 0.0954 9 N2 4.8532 -0.6755 -0.6905 N.2 1 noname -0.2299 10 N3 2.9525 -0.5780 0.6553 N.2 1 noname -0.2365 11 C7 5.1394 -1.9046 -0.2226 C.2 1 noname 0.0516 12 C8 3.1325 -1.8276 1.1283 C.2 1 noname 0.0568 13 N4 6.2442 -2.5637 -0.6698 N.2 1 noname -0.2021 14 C9 4.3017 -2.5336 0.7468 C.2 1 noname -0.0098 15 N5 2.1622 -2.2580 1.9961 N.3 1 noname -0.0852 16 C10 6.6148 -3.8035 -0.2021 C.2 1 noname 0.0304 17 C11 4.6462 -3.7934 1.2766 C.2 1 noname -0.0132 18 C12 2.2812 -2.2034 3.4613 C.3 1 noname 0.0365 19 C13 0.9313 -2.6887 1.3717 C.3 1 noname 0.0284 20 C14 7.7926 -4.4317 -0.7225 C.2 1 noname -0.0142 21 C15 5.8085 -4.4291 0.8101 C.2 1 noname -0.0082 22 C16 0.9334 -1.8015 4.1546 C.3 1 noname 0.0625 23 C17 3.3815 -1.2762 4.0254 C.3 1 noname -0.0469 24 C18 -0.2550 -1.8452 1.9218 C.3 1 noname 0.0599 25 C19 8.8788 -3.5953 -1.1594 C.2 1 noname -0.0216 26 C20 7.8530 -5.8682 -0.7913 C.2 1 noname -0.0216 27 O2 -0.0884 -1.2734 3.2564 O.3 1 noname -0.3783 28 C21 10.0576 -4.2004 -1.6444 C.2 1 noname -0.0142 29 C22 9.0192 -6.4773 -1.2519 C.2 1 noname -0.0142 30 C23 10.0925 -5.6313 -1.6713 C.2 1 noname -0.0102 31 C24 11.1211 -6.3102 -2.3392 C.2 1 noname 0.0567 32 N6 11.3349 -7.6396 -2.2904 N.2 1 noname -0.1208 33 N7 11.8551 -5.7816 -3.3313 N.3 1 noname 0.0549 34 N8 12.0003 -7.9063 -3.3577 N.2 1 noname -0.0873 35 N9 12.3105 -6.8078 -3.9703 N.2 1 noname -0.1852 36 H1 4.5727 4.1026 0.6975 H 1 noname 0.0582 37 H2 3.3622 4.3389 -0.7319 H 1 noname 0.0582 38 H3 4.2465 3.3645 -2.9623 H 1 noname 0.0580 39 H4 5.5796 2.0711 -2.6242 H 1 noname 0.0580 40 H5 2.1723 2.4544 0.1909 H 1 noname 0.0493 41 H6 2.6157 1.9643 -2.3300 H 1 noname 0.0459 42 H7 3.9047 0.5951 -2.4979 H 1 noname 0.0459 43 H8 3.6468 1.2233 2.0438 H 1 noname 0.0247 44 H9 4.5492 2.7570 2.0023 H 1 noname 0.0247 45 H10 2.8114 2.7570 2.3876 H 1 noname 0.0247 46 H11 4.0238 -4.2683 2.0350 H 1 noname 0.0632 47 H12 2.5788 -3.2383 3.6299 H 1 noname 0.0492 48 H13 1.0463 -2.4580 0.3126 H 1 noname 0.0459 49 H14 0.7882 -3.7206 1.6922 H 1 noname 0.0459 50 H15 6.0819 -5.3975 1.2290 H 1 noname 0.0645 51 H16 0.4935 -2.7171 4.5499 H 1 noname 0.0582 52 H17 1.1554 -0.9703 4.8239 H 1 noname 0.0582 53 H18 3.3533 -1.3000 5.1148 H 1 noname 0.0247 54 H19 4.3571 -1.6179 3.6797 H 1 noname 0.0247 55 H20 3.2101 -0.2568 3.6797 H 1 noname 0.0247 56 H21 -0.3429 -0.9743 1.2723 H 1 noname 0.0580 57 H22 -1.0961 -2.5296 2.0326 H 1 noname 0.0580 58 H23 8.8090 -2.5082 -1.1232 H 1 noname 0.0629 59 H24 7.0134 -6.4965 -0.4937 H 1 noname 0.0629 60 H25 10.8982 -3.5937 -1.9811 H 1 noname 0.0630 61 H26 9.0886 -7.5647 -1.2827 H 1 noname 0.0630 62 H27 12.0290 -4.8114 -3.5516 H 1 noname 0.1791 @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 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 32 34 1 39 33 35 1 40 34 35 2 41 2 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 7 43 1 49 7 44 1 50 7 45 1 51 17 46 1 52 18 47 1 53 19 48 1 54 19 49 1 55 21 50 1 56 22 51 1 57 22 52 1 58 23 53 1 59 23 54 1 60 23 55 1 61 24 56 1 62 24 57 1 63 25 58 1 64 26 59 1 65 28 60 1 66 29 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1