@MOLECULE 125461 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 -7.1999 -4.4273 0.1196 F 1 noname -0.1465 2 C1 -6.9851 -3.2217 0.5592 C.2 1 noname 0.0783 3 C2 -7.9006 -2.5506 1.4182 C.2 1 noname 0.0787 4 C3 -5.8123 -2.4786 0.2126 C.2 1 noname 0.0228 5 O1 -9.0348 -3.1789 1.7941 O.3 1 noname -0.2346 6 N1 -7.6549 -1.2749 1.8743 N.2 1 noname -0.2146 7 C4 -5.5561 -1.1523 0.6838 C.2 1 noname 0.0044 8 C5 -10.0649 -2.8959 0.8586 C.3 1 noname 0.0441 9 C6 -6.5259 -0.5670 1.5381 C.2 1 noname 0.0025 10 N2 -4.4062 -0.5721 0.2530 N.3 1 noname 0.0154 11 C7 -3.5854 0.5227 0.3115 C.2 1 noname 0.0633 12 N3 -2.5532 0.1277 -0.5092 N.2 1 noname -0.2455 13 C8 -3.5423 1.8181 0.9881 C.2 1 noname 0.0131 14 C9 -1.4349 0.8571 -0.7467 C.2 1 noname 0.0174 15 C10 -4.5028 2.5404 1.8193 C.2 1 noname 0.0827 16 C11 -2.3277 2.5217 0.7776 C.2 1 noname 0.0031 17 C12 -1.3090 2.0979 -0.0990 C.2 1 noname -0.0293 18 N4 -4.2754 3.8370 2.2725 N.2 1 noname -0.2172 19 N5 -5.6666 1.9719 2.2222 N.2 1 noname -0.2386 20 C13 -0.2150 3.0109 -0.4572 C.3 1 noname 0.0254 21 C14 -5.1458 4.4927 3.0957 C.2 1 noname 0.0964 22 C15 -6.5670 2.5888 3.0442 C.2 1 noname 0.0686 23 N6 -0.5879 3.9012 -1.5790 N.3 1 noname -0.2917 24 N7 -6.2860 3.8472 3.4753 N.2 1 noname -0.2274 25 N8 -4.8866 5.7373 3.5192 N.3 1 noname -0.0771 26 C16 -7.7975 1.9150 3.4485 C.3 1 noname 0.0696 27 C17 0.6333 4.5610 -2.1490 C.3 1 noname 0.0307 28 C18 -1.8056 4.7472 -1.3523 C.3 1 noname 0.0225 29 C19 0.4245 6.0678 -2.6014 C.3 1 noname 0.0621 30 C20 1.1512 3.7404 -3.3319 C.3 1 noname -0.0473 31 C21 -1.4591 6.1972 -0.8726 C.3 1 noname 0.0595 32 O2 -0.5196 6.8493 -1.7913 O.3 1 noname -0.3783 33 H1 -5.0776 -2.9460 -0.4430 H 1 noname 0.0672 34 H2 -10.9813 -2.6441 1.3924 H 1 noname 0.0535 35 H3 -9.7663 -2.0550 0.2327 H 1 noname 0.0535 36 H4 -10.2379 -3.7713 0.2327 H 1 noname 0.0535 37 H5 -6.4022 0.4383 1.9408 H 1 noname 0.0857 38 H6 -3.9814 -1.2362 -0.3784 H 1 noname 0.1358 39 H7 -0.6756 0.4660 -1.4239 H 1 noname 0.0843 40 H8 -2.1663 3.4498 1.3259 H 1 noname 0.0635 41 H9 -0.0613 3.6546 0.4089 H 1 noname 0.0481 42 H10 0.5982 2.3823 -0.8201 H 1 noname 0.0481 43 H11 -3.9326 6.0280 3.6788 H 1 noname 0.1273 44 H12 -5.6452 6.3846 3.6788 H 1 noname 0.1273 45 H13 -7.8542 1.8840 4.5366 H 1 noname 0.0312 46 H14 -8.6560 2.4596 3.0553 H 1 noname 0.0312 47 H15 -7.8011 0.8984 3.0553 H 1 noname 0.0312 48 H16 1.3421 4.5405 -1.3212 H 1 noname 0.0488 49 H17 -2.2747 4.8422 -2.3316 H 1 noname 0.0454 50 H18 -2.3419 4.2641 -0.5356 H 1 noname 0.0454 51 H19 1.3770 6.5779 -2.4578 H 1 noname 0.0582 52 H20 -0.0367 6.0424 -3.5887 H 1 noname 0.0582 53 H21 1.0531 2.6782 -3.1079 H 1 noname 0.0247 54 H22 0.5694 3.9792 -4.2222 H 1 noname 0.0247 55 H23 2.1999 3.9792 -3.5084 H 1 noname 0.0247 56 H24 -2.3724 6.7895 -0.9291 H 1 noname 0.0579 57 H25 -0.9226 6.1117 0.0724 H 1 noname 0.0579 @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 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 22 24 1 29 27 23 1 30 23 28 1 31 27 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 31 32 1 36 4 33 1 37 8 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 14 39 1 43 16 40 1 44 20 41 1 45 20 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1