@MOLECULE DB01044 49 52 1 SMALL USER_CHARGES @ATOM 1 F1 -0.6304 3.5390 -3.2826 F 1 noname -0.1619 2 C1 -1.3052 3.3751 -2.1727 C.2 1 noname 0.0202 3 C2 -0.7669 3.4906 -0.8565 C.2 1 noname 0.0615 4 C3 -2.6318 3.0322 -2.3447 C.2 1 noname 0.0203 5 N1 0.5829 3.7984 -0.7534 N.3 1 noname -0.1018 6 C4 -1.5940 3.2319 0.3032 C.2 1 noname 0.0171 7 C5 -3.5027 2.8565 -1.2691 C.2 1 noname -0.0227 8 C6 1.0001 4.9859 -0.0256 C.3 1 noname 0.0185 9 C7 1.5901 2.9848 -1.4150 C.3 1 noname 0.0159 10 O1 -0.8855 3.0620 1.5091 O.3 1 noname -0.2697 11 C8 -3.0299 2.9833 0.1048 C.2 1 noname 0.0209 12 C9 -4.8699 2.5505 -1.5847 C.2 1 noname 0.0974 13 C10 2.2097 5.7339 -0.6597 C.3 1 noname 0.0172 14 C11 2.4853 3.8490 -2.3634 C.3 1 noname 0.0087 15 C12 -0.9096 4.0475 2.5438 C.3 1 noname 0.0424 16 N2 -4.0135 2.7889 1.0959 N.3 1 noname 0.0534 17 O2 -5.2672 2.3884 -2.7700 O.2 1 noname -0.2888 18 C13 -5.8316 2.4269 -0.5535 C.2 1 noname 0.1017 19 N3 2.3994 5.3187 -2.0810 N.3 1 noname -0.3116 20 C14 1.9363 7.2364 -0.5753 C.3 1 noname -0.0485 21 C15 -5.3345 2.5905 0.7545 C.2 1 noname 0.0002 22 C16 -3.7725 2.7726 2.5422 C.3 1 noname -0.0154 23 C17 -7.2341 2.1267 -0.7275 C.2 1 noname 0.1174 24 C18 -3.3464 1.3811 3.0387 C.3 1 noname -0.0457 25 C19 -4.6400 2.0028 3.5836 C.3 1 noname -0.0457 26 O3 -8.0463 1.9844 0.2255 O.2 1 noname -0.2535 27 O4 -7.8092 1.9314 -1.9407 O.3 1 noname -0.2151 28 H1 -3.0028 2.8961 -3.3605 H 1 noname 0.0661 29 H2 0.1426 5.6561 -0.0862 H 1 noname 0.0450 30 H3 1.3295 4.6087 0.9425 H 1 noname 0.0450 31 H4 2.2242 2.6104 -0.6114 H 1 noname 0.0448 32 H5 1.0277 2.2870 -2.0354 H 1 noname 0.0448 33 H6 3.1430 5.4890 -0.1526 H 1 noname 0.0475 34 H7 3.5199 3.5783 -2.1524 H 1 noname 0.0441 35 H8 2.0849 3.7284 -3.3700 H 1 noname 0.0441 36 H9 -0.9322 3.5539 3.5153 H 1 noname 0.0535 37 H10 -0.0177 4.6702 2.4733 H 1 noname 0.0535 38 H11 -1.7972 4.6702 2.4319 H 1 noname 0.0535 39 H12 2.4668 6.0033 -2.8205 H 1 noname 0.1225 40 H13 1.8815 7.5375 0.4709 H 1 noname 0.0247 41 H14 2.7419 7.7805 -1.0683 H 1 noname 0.0247 42 H15 0.9907 7.4618 -1.0683 H 1 noname 0.0247 43 H16 -6.0413 2.5608 1.5837 H 1 noname 0.0635 44 H17 -3.4423 3.8105 2.4979 H 1 noname 0.0352 45 H18 -3.4804 0.5669 2.3266 H 1 noname 0.0273 46 H19 -2.5045 1.3668 3.7309 H 1 noname 0.0273 47 H20 -4.5907 2.3727 4.6077 H 1 noname 0.0273 48 H21 -5.5666 1.5728 3.2034 H 1 noname 0.0273 49 H22 -7.8890 0.9897 -2.1092 H 1 noname 0.2216 @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 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 12 1 12 7 11 1 13 8 13 1 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 13 20 1 21 14 19 1 22 16 21 1 23 16 22 1 24 18 23 1 25 18 21 2 26 22 24 1 27 22 25 1 28 23 26 2 29 23 27 1 30 24 25 1 31 4 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1