@MOLECULE DB03137 47 49 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5035 -3.2283 0.3011 F 1 noname -0.0898 2 C1 -0.2193 -2.0271 0.7120 C.2 1 noname 0.1328 3 N1 0.0690 -1.7855 2.0443 N.2 1 noname -0.2111 4 N2 -0.1988 -0.9724 -0.1661 N.2 1 noname -0.2029 5 C2 0.3738 -0.5494 2.5546 C.2 1 noname 0.0844 6 C3 0.1363 0.2709 0.2925 C.2 1 noname 0.1135 7 N3 0.6090 -0.3688 3.8614 N.3 1 noname -0.1006 8 C4 0.4284 0.5263 1.6369 C.2 1 noname 0.0117 9 N4 0.3306 1.4238 -0.3829 N.3 1 noname 0.0222 10 N5 0.7963 1.8049 1.7684 N.2 1 noname -0.2226 11 C5 0.7470 2.3309 0.5231 C.2 1 noname -0.0315 12 C6 0.1362 1.6369 -1.7631 C.3 1 noname -0.0395 13 C7 1.1009 3.7101 0.2004 C.3 1 noname 0.0760 14 C8 -1.3034 2.0917 -2.0112 C.3 1 noname -0.0259 15 C9 2.5230 3.7850 -0.1213 C.2 1 noname -0.0124 16 C10 -1.5143 2.3229 -3.5089 C.3 1 noname 0.0101 17 C11 3.0950 5.0050 -0.4629 C.2 1 noname -0.0086 18 C12 3.3050 2.6364 -0.0861 C.2 1 noname -0.0165 19 C13 -2.7958 2.7278 -3.7297 C.1 1 noname -0.1112 20 O1 2.3354 6.1206 -0.4972 O.3 1 noname -0.2783 21 C14 4.4489 5.0764 -0.7692 C.2 1 noname -0.0200 22 C15 4.6590 2.7078 -0.3924 C.2 1 noname -0.0116 23 C16 -3.9193 3.0827 -3.9234 C.1 1 noname -0.1154 24 C17 1.7897 6.2818 -1.7982 C.3 1 noname 0.0423 25 C18 5.2309 3.9278 -0.7340 C.2 1 noname -0.0225 26 O2 5.4185 1.5922 -0.3581 O.3 1 noname -0.2793 27 C19 5.4053 0.9712 -1.6350 C.3 1 noname 0.0423 28 H1 1.5585 -0.3007 4.1990 H 1 noname 0.1258 29 H2 -0.1632 -0.3007 4.5088 H 1 noname 0.1258 30 H3 0.8022 2.4592 -2.0247 H 1 noname 0.0474 31 H4 0.2686 0.6596 -2.2273 H 1 noname 0.0474 32 H5 0.5585 3.9696 -0.7088 H 1 noname 0.0396 33 H6 0.9526 4.2938 1.1089 H 1 noname 0.0396 34 H7 -1.9493 1.2609 -1.7271 H 1 noname 0.0292 35 H8 -1.4156 3.0605 -1.5244 H 1 noname 0.0292 36 H9 -0.8992 3.1662 -3.8229 H 1 noname 0.0402 37 H10 -1.4328 1.3666 -4.0256 H 1 noname 0.0402 38 H11 2.8566 1.6798 0.1818 H 1 noname 0.0654 39 H12 4.8974 6.0330 -1.0371 H 1 noname 0.0651 40 H13 -4.4200 3.2410 -2.9682 H 1 noname 0.1237 41 H14 1.6049 5.3021 -2.2387 H 1 noname 0.0535 42 H15 0.8519 6.8336 -1.7329 H 1 noname 0.0535 43 H16 2.4933 6.8336 -2.4215 H 1 noname 0.0535 44 H17 6.2927 3.9837 -0.9741 H 1 noname 0.0651 45 H18 5.4066 -0.1118 -1.5124 H 1 noname 0.0535 46 H19 4.5097 1.2744 -2.1773 H 1 noname 0.0535 47 H20 6.2896 1.2744 -2.1957 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 11 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 21 25 2 27 22 26 1 28 22 25 1 29 26 27 1 30 7 28 1 31 7 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 16 36 1 39 16 37 1 40 18 38 1 41 21 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @SUBSTRUCTURE 1 noname 1