@MOLECULE 78320750 64 68 1 SMALL USER_CHARGES @ATOM 1 F1 -1.9850 5.7478 4.8365 F 1 noname -0.1711 2 F2 -1.5388 5.6289 2.6563 F 1 noname -0.1711 3 F3 -3.4471 4.7498 3.4831 F 1 noname -0.1711 4 F4 -5.4223 -3.1907 -0.2367 F 1 noname -0.1386 5 F5 -7.4682 -1.9468 -1.5298 F 1 noname -0.1397 6 O1 1.5251 -3.4169 -6.1745 O.2 1 noname -0.2960 7 O2 -3.0973 -1.8677 0.3925 O.3 1 noname -0.1616 8 O3 -7.2780 0.7110 -2.2793 O.3 1 noname -0.2624 9 N1 2.3777 -1.5162 -7.0459 N.3 1 noname -0.0756 10 N2 -0.1254 0.0031 -0.2053 N.3 1 noname -0.0387 11 N3 1.1139 1.5551 0.7622 N.2 1 noname -0.2150 12 N4 -0.8638 1.5181 2.9306 N.3 1 noname -0.1211 13 N5 -1.0955 -0.8713 -0.2864 N.2 1 noname -0.2720 14 C1 2.8020 -2.1097 -8.2283 C.3 1 noname 0.0144 15 C2 3.5474 -1.1385 -9.1306 C.3 1 noname -0.0358 16 C3 4.3146 -2.2496 -8.4147 C.3 1 noname -0.0358 17 C4 1.8286 -2.2061 -6.0479 C.2 1 noname 0.0120 18 C5 1.6745 -1.5762 -4.8030 C.2 1 noname -0.0143 19 C6 2.5828 -0.5764 -4.2836 C.2 1 noname -0.0083 20 C7 0.5503 -1.9415 -4.0445 C.2 1 noname -0.0124 21 C8 1.1617 -0.3527 -2.2805 C.2 1 noname -0.0167 22 C9 2.3020 0.0034 -3.0318 C.2 1 noname -0.0302 23 C10 0.3046 -1.3381 -2.8266 C.2 1 noname -0.0337 24 C11 0.8985 0.2564 -1.0426 C.2 1 noname -0.0288 25 C12 3.8266 -0.0534 -4.9453 C.3 1 noname 0.0086 26 C13 0.0189 0.7899 0.8635 C.2 1 noname -0.0276 27 C14 -0.9334 0.7073 1.8893 C.2 1 noname 0.0524 28 C15 1.6754 1.2294 -0.4055 C.2 1 noname 0.0328 29 C16 -1.9850 -0.2238 1.7878 C.2 1 noname 0.0515 30 C17 -1.5028 2.7474 2.7611 C.3 1 noname 0.0087 31 C18 -2.0312 -1.0597 0.6679 C.2 1 noname 0.0792 32 C19 -1.3780 3.6372 3.9918 C.3 1 noname 0.0562 33 C20 -2.1061 4.9626 3.7215 C.3 1 noname 0.3900 34 C21 -4.1212 -1.1989 -0.2740 C.2 1 noname 0.0525 35 C22 -5.3031 -1.9254 -0.5717 C.2 1 noname 0.1091 36 C23 -4.0642 0.1687 -0.6685 C.2 1 noname -0.0020 37 C24 -6.3755 -1.2889 -1.2427 C.2 1 noname 0.1011 38 C25 -5.1107 0.8006 -1.3229 C.2 1 noname -0.0089 39 C26 -6.2677 0.0690 -1.6316 C.2 1 noname 0.0551 40 C27 -7.0982 0.5596 -3.6926 C.3 1 noname 0.0424 41 H1 2.1472 -2.8157 -8.7389 H 1 noname 0.0469 42 H2 3.4007 -1.3053 -10.1991 H 1 noname 0.0283 43 H3 3.7191 -0.1313 -8.7600 H 1 noname 0.0283 44 H4 4.6229 -3.0658 -9.0786 H 1 noname 0.0283 45 H5 5.0442 -1.8286 -7.7256 H 1 noname 0.0283 46 H6 2.5470 -0.5453 -6.9806 H 1 noname 0.1316 47 H7 -0.1282 -2.6396 -4.3729 H 1 noname 0.0631 48 H8 2.9512 0.7139 -2.6774 H 1 noname 0.0632 49 H9 -0.5368 -1.6586 -2.3665 H 1 noname 0.0629 50 H10 4.2842 -0.7876 -5.5823 H 1 noname 0.0280 51 H11 3.5816 0.8331 -5.5303 H 1 noname 0.0280 52 H12 4.5119 0.2996 -4.1746 H 1 noname 0.0280 53 H13 2.5448 1.6436 -0.7546 H 1 noname 0.0861 54 H14 -1.2241 1.0715 3.7127 H 1 noname 0.1282 55 H15 -2.7625 -0.2346 2.4461 H 1 noname 0.0686 56 H16 -2.5567 2.5815 2.5381 H 1 noname 0.0435 57 H17 -1.1085 3.2602 1.8838 H 1 noname 0.0435 58 H18 -1.8345 3.1398 4.8476 H 1 noname 0.0372 59 H19 -0.3225 3.8172 4.1958 H 1 noname 0.0372 60 H20 -3.2549 0.7609 -0.4947 H 1 noname 0.0652 61 H21 -4.9891 1.7874 -1.5771 H 1 noname 0.0652 62 H22 -7.9042 1.0715 -4.2183 H 1 noname 0.0535 63 H23 -7.1122 -0.4997 -3.9493 H 1 noname 0.0535 64 H24 -6.1413 0.9918 -3.9855 H 1 noname 0.0535 @BOND 1 1 33 1 2 2 33 1 3 3 33 1 4 4 35 1 5 5 37 1 6 6 17 2 7 7 31 1 8 7 34 1 9 8 39 1 10 8 40 1 11 9 14 1 12 9 17 1 13 9 46 1 14 10 13 1 15 10 24 1 16 10 26 1 17 11 26 2 18 11 28 1 19 12 27 1 20 12 30 1 21 12 54 1 22 13 31 2 23 14 15 1 24 14 16 1 25 14 41 1 26 15 16 1 27 15 42 1 28 15 43 1 29 16 44 1 30 16 45 1 31 17 18 1 32 18 19 2 33 18 20 1 34 19 22 1 35 19 25 1 36 20 23 2 37 20 47 1 38 21 22 2 39 21 23 1 40 21 24 1 41 22 48 1 42 23 49 1 43 24 28 2 44 25 50 1 45 25 51 1 46 25 52 1 47 26 27 1 48 27 29 2 49 28 53 1 50 29 31 1 51 29 55 1 52 30 32 1 53 30 56 1 54 30 57 1 55 32 33 1 56 32 58 1 57 32 59 1 58 34 35 2 59 34 36 1 60 35 37 1 61 36 38 2 62 36 60 1 63 37 39 2 64 38 39 1 65 38 61 1 66 40 62 1 67 40 63 1 68 40 64 1 @SUBSTRUCTURE 1 noname 1