@MOLECULE DB07053 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 1.5227 -1.8318 -0.2311 F 1 noname -0.1644 2 C1 2.4817 -0.8847 0.0200 C.3 1 noname 0.4360 3 F2 3.3310 -0.7988 -1.0528 F 1 noname -0.1644 4 F3 3.1920 -1.2388 1.1380 F 1 noname -0.1644 5 C2 1.8421 0.4093 0.2394 C.2 1 noname 0.1115 6 N1 1.0604 1.0875 -0.6284 N.2 1 noname -0.1093 7 C3 1.9132 1.1914 1.3790 C.2 1 noname 0.0610 8 O1 0.6374 2.2266 -0.1337 O.3 1 noname -0.2999 9 C4 1.1393 2.3336 1.1115 C.2 1 noname 0.0858 10 C5 2.6011 0.9483 2.5952 C.2 1 noname -0.0075 11 C6 0.9650 3.3423 2.0848 C.2 1 noname 0.0488 12 C7 2.4233 1.9471 3.5864 C.2 1 noname -0.0125 13 C8 1.5911 3.0881 3.3437 C.2 1 noname 0.0199 14 C9 0.1997 4.5578 1.8232 C.3 1 noname 0.0356 15 O2 1.3997 3.9776 4.3464 O.3 1 noname -0.2721 16 C10 1.1311 5.6372 1.2678 C.3 1 noname -0.0519 17 C11 0.2552 3.6630 5.1415 C.3 1 noname 0.0556 18 C12 0.3292 6.9110 0.9937 C.3 1 noname -0.0651 19 C13 0.2053 4.7505 6.2031 C.3 1 noname -0.0049 20 C14 -1.0238 4.3244 6.9677 C.3 1 noname 0.0556 21 O3 -1.4229 5.1342 8.1003 O.3 1 noname -0.2742 22 C15 -2.5581 4.7548 8.8194 C.2 1 noname 0.0090 23 C16 -2.8745 5.6024 9.9091 C.2 1 noname -0.0065 24 C17 -3.3803 3.6057 8.5246 C.2 1 noname -0.0155 25 C18 -4.0264 5.2600 10.6786 C.2 1 noname -0.0277 26 C19 -4.5195 3.2578 9.2770 C.2 1 noname -0.0314 27 C20 -4.7912 4.1269 10.3445 C.2 1 noname -0.0913 28 C21 -4.6271 5.8391 11.7865 C.2 1 noname -0.0471 29 N2 -5.8136 3.9950 11.1879 N.3 1 noname -0.0662 30 C22 -5.7287 5.0182 12.0621 C.2 1 noname -0.1070 31 C23 -6.7943 2.9821 11.1701 C.3 1 noname 0.1021 32 C24 -6.3502 1.8602 11.9920 C.2 1 noname 0.1441 33 O4 -6.2058 0.7290 11.4801 O.2 1 noname -0.2493 34 O5 -6.0953 2.0444 13.3049 O.3 1 noname -0.2138 35 H1 3.2177 0.0638 2.7554 H 1 noname 0.0631 36 H2 2.9314 1.8368 4.5444 H 1 noname 0.0650 37 H3 -0.5116 4.3011 1.0382 H 1 noname 0.0317 38 H4 -0.1596 4.9005 2.7935 H 1 noname 0.0317 39 H5 1.8418 5.8770 2.0588 H 1 noname 0.0267 40 H6 1.4899 5.2776 0.3035 H 1 noname 0.0267 41 H7 -0.6155 3.7667 4.4941 H 1 noname 0.0572 42 H8 0.4625 2.7096 5.6275 H 1 noname 0.0572 43 H9 0.0406 7.3694 1.9396 H 1 noname 0.0230 44 H10 0.9409 7.6098 0.4230 H 1 noname 0.0230 45 H11 -0.5654 6.6615 0.4230 H 1 noname 0.0230 46 H12 1.0731 4.6456 6.8543 H 1 noname 0.0314 47 H13 -0.0004 5.7050 5.7187 H 1 noname 0.0314 48 H14 -1.8556 4.4148 6.2690 H 1 noname 0.0572 49 H15 -0.7820 3.3555 7.4047 H 1 noname 0.0572 50 H16 -2.2628 6.4736 10.1435 H 1 noname 0.0657 51 H17 -3.1254 2.9616 7.6830 H 1 noname 0.0650 52 H18 -5.1386 2.3893 9.0520 H 1 noname 0.0643 53 H19 -4.3067 6.7346 12.3190 H 1 noname 0.0642 54 H20 -6.4445 5.1608 12.8716 H 1 noname 0.0791 55 H21 -7.6774 3.4062 11.6480 H 1 noname 0.0581 56 H22 -6.8483 2.6298 10.1400 H 1 noname 0.0581 57 H23 -6.0114 1.1915 13.7373 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 9 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 13 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 25 28 1 30 26 27 1 31 27 29 1 32 28 30 2 33 29 31 1 34 29 30 1 35 31 32 1 36 32 33 2 37 32 34 1 38 10 35 1 39 12 36 1 40 14 37 1 41 14 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1