@MOLECULE DB03678 47 50 1 SMALL USER_CHARGES @ATOM 1 F1 3.0011 1.0973 -0.5662 F 1 noname -0.1477 2 C1 1.7004 1.0820 -0.5913 C.2 1 noname 0.0993 3 C2 0.9823 2.2942 -0.3398 C.2 1 noname 0.0845 4 C3 1.0270 -0.1366 -0.8673 C.2 1 noname 0.0616 5 F2 1.6484 3.3839 -0.0919 F 1 noname -0.1501 6 C4 -0.4384 2.3408 -0.3534 C.2 1 noname 0.0494 7 C5 -0.4000 -0.1111 -0.8856 C.2 1 noname 0.0535 8 C6 -1.1158 1.1291 -0.6280 C.2 1 noname -0.0132 9 N1 -1.0852 -1.2632 -1.1474 N.2 1 noname -0.2520 10 C7 -2.5273 1.0871 -0.6607 C.2 1 noname 0.0424 11 C8 -2.4485 -1.2688 -1.1713 C.2 1 noname 0.0469 12 N2 -3.1307 -0.1050 -0.9298 N.2 1 noname -0.2435 13 N3 -3.2538 2.1899 -0.4332 N.3 1 noname -0.1015 14 C9 -4.0858 1.9820 0.6860 C.3 1 noname 0.0209 15 C10 -4.9153 3.2411 0.9458 C.3 1 noname 0.0460 16 C11 -3.2237 1.6771 1.9127 C.3 1 noname -0.0484 17 C12 -5.7379 3.5320 -0.2248 C.2 1 noname -0.0521 18 C13 -5.7768 3.0258 2.1047 C.2 1 noname -0.0521 19 C14 -6.5819 4.6364 -0.2240 C.2 1 noname -0.0571 20 C15 -5.6771 2.7046 -1.3400 C.2 1 noname -0.0571 21 C16 -5.6574 3.8452 3.2212 C.2 1 noname -0.0571 22 C17 -6.7163 2.0015 2.0916 C.2 1 noname -0.0571 23 C18 -7.3651 4.9134 -1.3384 C.2 1 noname -0.0610 24 C19 -6.4603 2.9816 -2.4544 C.2 1 noname -0.0610 25 C20 -6.4776 3.6402 4.3246 C.2 1 noname -0.0610 26 C21 -7.5365 1.7966 3.1950 C.2 1 noname -0.0610 27 C22 -7.3043 4.0860 -2.4536 C.2 1 noname -0.0639 28 C23 -7.4172 2.6159 4.3114 C.2 1 noname -0.0639 29 H1 1.5830 -1.0546 -1.0575 H 1 noname 0.0677 30 H2 -0.9841 3.2647 -0.1617 H 1 noname 0.0662 31 H3 -2.9868 -2.1931 -1.3812 H 1 noname 0.1062 32 H4 -3.1867 3.0231 -1.0001 H 1 noname 0.1300 33 H5 -4.7165 1.1343 0.4182 H 1 noname 0.0475 34 H6 -4.2879 4.1099 1.1451 H 1 noname 0.0418 35 H7 -3.1368 0.5976 2.0365 H 1 noname 0.0247 36 H8 -2.2320 2.1082 1.7761 H 1 noname 0.0247 37 H9 -3.6883 2.1082 2.7995 H 1 noname 0.0247 38 H10 -6.6296 5.2853 0.6506 H 1 noname 0.0625 39 H11 -5.0153 1.8385 -1.3406 H 1 noname 0.0625 40 H12 -4.9206 4.6484 3.2315 H 1 noname 0.0625 41 H13 -6.8099 1.3590 1.2161 H 1 noname 0.0625 42 H14 -8.0269 5.7795 -1.3378 H 1 noname 0.0622 43 H15 -6.4126 2.3327 -3.3290 H 1 noname 0.0622 44 H16 -6.3840 4.2827 5.2001 H 1 noname 0.0622 45 H17 -8.2733 0.9934 3.1847 H 1 noname 0.0622 46 H18 -7.9184 4.3032 -3.3276 H 1 noname 0.0622 47 H19 -8.0603 2.4552 5.1767 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 7 8 1 10 8 10 2 11 9 11 1 12 10 12 1 13 10 13 1 14 11 12 2 15 14 13 1 16 14 15 1 17 14 16 1 18 15 17 1 19 15 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 24 27 1 30 25 28 2 31 26 28 1 32 4 29 1 33 6 30 1 34 11 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 16 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1