@MOLECULE 71587351 56 58 1 SMALL USER_CHARGES @ATOM 1 F1 2.6627 4.1615 -6.6410 F 1 noname -0.1651 2 O1 5.1857 4.4487 -0.8334 O.3 1 noname -0.3888 3 O2 6.4481 2.8252 3.1640 O.3 1 noname -0.3923 4 O3 9.3344 5.3659 1.3540 O.3 1 noname -0.2182 5 O4 8.2220 5.3219 3.2923 O.2 1 noname -0.2551 6 N1 1.6938 -0.1665 -0.1561 N.3 1 noname -0.0586 7 C1 1.9614 -0.4004 1.3007 C.3 1 noname -0.0550 8 C2 2.1257 0.8874 -0.9584 C.2 1 noname -0.0830 9 C3 0.9082 -0.9318 -0.9742 C.2 1 noname -0.0820 10 C4 1.6286 0.7817 -2.2898 C.2 1 noname -0.0092 11 C5 0.9190 -0.4192 -2.2737 C.2 1 noname -0.0227 12 C6 3.0546 1.8222 -0.4482 C.2 1 noname -0.0387 13 C7 0.9186 0.3995 2.1181 C.3 1 noname -0.0464 14 C8 2.2172 -1.8435 1.8613 C.3 1 noname -0.0464 15 C9 1.8298 1.6350 -3.4343 C.2 1 noname -0.0411 16 C10 0.1261 -2.0663 -0.6965 C.2 1 noname -0.0432 17 C11 0.2402 -1.0974 -3.3225 C.2 1 noname -0.0368 18 C12 4.3296 3.9249 0.1650 C.3 1 noname 0.0750 19 C13 5.0949 3.1318 1.2432 C.3 1 noname 0.0034 20 C14 3.3267 3.1479 -0.5691 C.2 1 noname -0.0460 21 C15 6.0364 3.8123 2.2073 C.3 1 noname 0.0662 22 C16 -0.4808 -2.8011 -1.7402 C.2 1 noname -0.0509 23 C17 -0.4182 -2.3085 -3.0543 C.2 1 noname -0.0535 24 C18 1.7142 3.0428 -3.3359 C.2 1 noname -0.0256 25 C19 2.1173 1.1298 -4.7278 C.2 1 noname -0.0256 26 C20 7.2469 4.2661 1.3765 C.3 1 noname 0.0596 27 C21 2.1739 3.8986 -4.3613 C.2 1 noname -0.0029 28 C22 2.2857 1.9825 -5.8370 C.2 1 noname -0.0029 29 C23 2.3871 3.3705 -5.6418 C.2 1 noname 0.0281 30 C24 8.2763 5.0116 2.0791 C.2 1 noname 0.1361 31 H1 2.9102 0.0444 1.6012 H 1 noname 0.0503 32 H2 3.6647 1.3711 0.1572 H 1 noname 0.0640 33 H3 1.0980 0.3380 3.1952 H 1 noname 0.0249 34 H4 -0.0891 0.0566 1.8978 H 1 noname 0.0249 35 H5 2.6990 -1.8229 2.8578 H 1 noname 0.0249 36 H6 1.2935 -2.4341 1.9399 H 1 noname 0.0249 37 H7 2.9185 -2.3443 1.1939 H 1 noname 0.0249 38 H8 0.9639 1.4401 1.7968 H 1 noname 0.0249 39 H9 -0.0484 -2.3886 0.2570 H 1 noname 0.0642 40 H10 0.2094 -0.7201 -4.2680 H 1 noname 0.0629 41 H11 3.8297 4.7594 0.6485 H 1 noname 0.0646 42 H12 4.3961 2.5061 1.7984 H 1 noname 0.0323 43 H13 5.6836 2.3820 0.7148 H 1 noname 0.0323 44 H14 2.8371 3.7320 -1.1941 H 1 noname 0.0603 45 H15 5.5571 4.6635 2.7178 H 1 noname 0.0606 46 H16 -0.9747 -3.6744 -1.5361 H 1 noname 0.0623 47 H17 -0.8846 -2.8329 -3.8089 H 1 noname 0.0622 48 H18 1.3052 3.4630 -2.4920 H 1 noname 0.0630 49 H19 2.2035 0.1309 -4.8869 H 1 noname 0.0630 50 H20 6.9028 4.8427 0.5179 H 1 noname 0.0399 51 H21 7.7192 3.4055 0.9028 H 1 noname 0.0399 52 H22 2.3243 4.8953 -4.1760 H 1 noname 0.0653 53 H23 2.3455 1.5974 -6.7816 H 1 noname 0.0653 54 H24 5.6574 3.7136 -1.2778 H 1 noname 0.2108 55 H25 7.0632 3.2323 3.8093 H 1 noname 0.2104 56 H26 10.0309 5.8739 1.8086 H 1 noname 0.2213 @BOND 1 1 29 1 2 18 2 1 3 2 54 1 4 21 3 1 5 3 55 1 6 4 30 1 7 4 56 1 8 5 30 2 9 6 7 1 10 6 8 1 11 6 9 1 12 7 13 1 13 7 14 1 14 7 31 1 15 8 10 2 16 8 12 1 17 9 11 1 18 9 16 2 19 10 11 1 20 10 15 1 21 11 17 2 22 12 20 2 23 12 32 1 24 13 33 1 25 13 34 1 26 13 38 1 27 14 35 1 28 14 36 1 29 14 37 1 30 15 24 2 31 15 25 1 32 16 22 1 33 16 39 1 34 17 23 1 35 17 40 1 36 18 19 1 37 18 20 1 38 18 41 1 39 19 21 1 40 19 42 1 41 19 43 1 42 20 44 1 43 21 26 1 44 21 45 1 45 22 23 2 46 22 46 1 47 23 47 1 48 24 27 1 49 24 48 1 50 25 28 2 51 25 49 1 52 26 30 1 53 26 50 1 54 26 51 1 55 27 29 2 56 27 52 1 57 28 29 1 58 28 53 1 @SUBSTRUCTURE 1 noname 1