@MOLECULE 172307 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 3.6023 2.1490 -0.1722 F 1 noname -0.1570 2 C1 2.5340 1.5281 0.2349 C.2 1 noname 0.0637 3 C2 1.4593 2.2263 0.8711 C.2 1 noname 0.0393 4 C3 2.3804 0.1233 0.0680 C.2 1 noname 0.0195 5 C4 1.4134 3.6987 0.9860 C.2 1 noname 0.0315 6 C5 0.3145 1.5842 1.4156 C.2 1 noname -0.0003 7 C6 1.1821 -0.5823 0.5324 C.2 1 noname -0.0104 8 O1 0.8898 4.2410 1.9831 O.2 1 noname -0.2913 9 N1 1.9917 4.5152 -0.0879 N.3 1 noname -0.0620 10 C7 0.1890 0.1827 1.2351 C.2 1 noname -0.0350 11 C8 0.9513 -2.0172 0.2845 C.2 1 noname -0.0052 12 C9 2.2174 5.9275 0.2695 C.3 1 noname 0.0297 13 C10 1.8053 4.2521 -1.5422 C.3 1 noname 0.0297 14 C11 0.0998 -2.9045 1.0696 C.2 1 noname 0.0144 15 C12 1.6368 -2.5642 -0.8503 C.2 1 noname -0.0206 16 C13 3.6742 6.1543 -0.2178 C.3 1 noname 0.0600 17 C14 3.2411 4.4756 -2.1081 C.3 1 noname 0.0600 18 C15 -0.6591 -2.6093 2.1105 C.1 1 noname -0.0193 19 C16 0.0289 -4.2769 0.7387 C.2 1 noname 0.0216 20 C17 1.5323 -3.9421 -1.1524 C.2 1 noname -0.0092 21 O2 3.9147 5.6764 -1.5877 O.3 1 noname -0.3786 22 C18 -1.3741 -2.3885 3.0575 C.1 1 noname -0.0298 23 N2 0.7468 -4.7178 -0.3383 N.2 1 noname -0.2584 24 C19 -0.7875 -5.1975 1.5245 C.3 1 noname 0.0440 25 C20 -2.1565 -2.1246 4.1059 C.2 1 noname -0.0346 26 C21 0.1031 -6.2929 2.1142 C.3 1 noname -0.0597 27 C22 -2.3700 -0.7706 4.5123 C.2 1 noname 0.0150 28 C23 -2.7946 -3.1716 4.8514 C.2 1 noname -0.0275 29 N3 -3.1859 -0.5531 5.6077 N.2 1 noname -0.2728 30 C24 -1.7498 0.3411 3.7974 C.3 1 noname 0.0442 31 C25 -3.6326 -2.9244 5.9787 C.2 1 noname -0.0435 32 C26 -3.8024 -1.5557 6.3282 C.2 1 noname 0.0144 33 C27 -2.8386 1.2648 3.2477 C.3 1 noname -0.0597 34 N4 -4.5744 -1.2346 7.3753 N.3 1 noname -0.1209 35 H1 3.1899 -0.4185 -0.4211 H 1 noname 0.0660 36 H2 -0.4449 2.1498 1.9556 H 1 noname 0.0631 37 H3 -0.6889 -0.3168 1.6450 H 1 noname 0.0629 38 H4 1.5412 6.5322 -0.3347 H 1 noname 0.0459 39 H5 2.1898 6.0005 1.3567 H 1 noname 0.0459 40 H6 1.5401 3.2010 -1.6557 H 1 noname 0.0459 41 H7 1.1459 5.0260 -1.9352 H 1 noname 0.0459 42 H8 2.2445 -1.9250 -1.4909 H 1 noname 0.0645 43 H9 3.8286 7.2323 -0.2663 H 1 noname 0.0580 44 H10 4.3186 5.5392 0.4103 H 1 noname 0.0580 45 H11 3.8520 3.6436 -1.7577 H 1 noname 0.0580 46 H12 3.1344 4.6611 -3.1768 H 1 noname 0.0580 47 H13 2.0479 -4.3980 -1.9976 H 1 noname 0.0839 48 H14 -1.1837 -4.6128 2.3547 H 1 noname 0.0329 49 H15 -1.4687 -5.6718 0.8180 H 1 noname 0.0329 50 H16 0.0647 -6.2457 3.2025 H 1 noname 0.0234 51 H17 -0.2510 -7.2681 1.7801 H 1 noname 0.0234 52 H18 1.1301 -6.1452 1.7801 H 1 noname 0.0234 53 H19 -2.6349 -4.2058 4.5463 H 1 noname 0.0637 54 H20 -1.1885 0.9021 4.5447 H 1 noname 0.0329 55 H21 -1.2326 -0.1012 2.9460 H 1 noname 0.0329 56 H22 -4.1119 -3.7289 6.5366 H 1 noname 0.0656 57 H23 -3.3788 1.7230 4.0762 H 1 noname 0.0234 58 H24 -2.3807 2.0434 2.6377 H 1 noname 0.0234 59 H25 -3.5322 0.6861 2.6377 H 1 noname 0.0234 60 H26 -4.1614 -1.1136 8.2890 H 1 noname 0.1257 61 H27 -5.5694 -1.1136 7.2508 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 22 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 27 30 1 33 28 31 2 34 29 32 2 35 30 33 1 36 31 32 1 37 32 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 33 57 1 61 33 58 1 62 33 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1