@MOLECULE 213776 50 54 1 SMALL USER_CHARGES @ATOM 1 F1 1.5696 -7.0867 0.3703 F 1 noname -0.1661 2 C1 1.9761 -5.9528 -0.2844 C.3 1 noname 0.4161 3 F2 3.1472 -6.2052 -0.9512 F 1 noname -0.1661 4 F3 2.1758 -4.9467 0.6252 F 1 noname -0.1661 5 C2 0.9494 -5.5481 -1.2402 C.2 1 noname -0.0003 6 C3 0.3113 -4.2685 -1.1482 C.2 1 noname 0.0064 7 C4 0.5434 -6.4125 -2.3014 C.2 1 noname -0.0214 8 C5 -0.7393 -3.8257 -2.0341 C.2 1 noname -0.0070 9 C6 -0.4501 -6.0476 -3.2593 C.2 1 noname -0.0424 10 N1 -1.3909 -2.5438 -1.8543 N.3 1 noname -0.1044 11 C7 -1.0710 -4.7648 -3.1077 C.2 1 noname -0.0252 12 C8 -2.3996 -2.1612 -2.8527 C.2 1 noname 0.0557 13 C9 -1.1913 -1.5040 -0.8585 C.2 1 noname 0.0536 14 O1 -3.4104 -2.8378 -3.1408 O.2 1 noname -0.2687 15 N2 -2.0505 -0.8657 -3.4667 N.3 1 noname -0.0437 16 C10 -0.7409 -1.6635 0.4969 C.2 1 noname 0.0532 17 C11 -1.4938 -0.1281 -1.1915 C.2 1 noname 0.0308 18 C12 -2.1451 0.2169 -2.4695 C.3 1 noname 0.0351 19 C13 -1.6792 -0.6879 -4.8153 C.3 1 noname -0.0041 20 N3 -0.5586 -2.8500 1.1204 N.2 1 noname -0.2184 21 C14 -0.4851 -0.5043 1.2984 C.2 1 noname 0.0297 22 C15 -1.2688 0.9766 -0.3565 C.2 1 noname 0.0230 23 C16 -0.0844 -2.9826 2.3987 C.2 1 noname 0.0257 24 N4 -0.7445 0.7374 0.8626 N.2 1 noname -0.2323 25 C17 0.0252 -0.5652 2.6185 C.2 1 noname 0.0058 26 C18 0.0849 -4.2950 2.9421 C.2 1 noname -0.0327 27 C19 0.2286 -1.8247 3.1737 C.2 1 noname -0.0029 28 C20 -0.7730 -5.3533 2.5189 C.2 1 noname 0.0177 29 C21 1.1111 -4.5897 3.9191 C.2 1 noname -0.0196 30 N5 -0.5754 -6.5855 3.0695 N.2 1 noname -0.2621 31 C22 1.2964 -5.8647 4.4901 C.2 1 noname -0.0298 32 C23 0.4024 -6.8589 4.0162 C.2 1 noname 0.0300 33 N6 0.5052 -8.1047 4.4989 N.3 1 noname -0.1185 34 H1 0.6440 -3.5935 -0.3597 H 1 noname 0.0645 35 H2 1.0120 -7.3932 -2.3840 H 1 noname 0.0628 36 H3 -0.7231 -6.7202 -4.0724 H 1 noname 0.0623 37 H4 -1.8292 -4.4913 -3.8414 H 1 noname 0.0639 38 H5 -1.5814 1.0550 -2.8793 H 1 noname 0.0487 39 H6 -3.2060 0.3305 -2.2470 H 1 noname 0.0487 40 H7 -1.5491 -1.6616 -5.2877 H 1 noname 0.0399 41 H8 -2.4587 -0.1324 -5.3366 H 1 noname 0.0399 42 H9 -0.7426 -0.1324 -4.8641 H 1 noname 0.0399 43 H10 -1.4970 2.0014 -0.6493 H 1 noname 0.0843 44 H11 0.2550 0.3330 3.1917 H 1 noname 0.0646 45 H12 0.6221 -1.9021 4.1873 H 1 noname 0.0646 46 H13 -1.5683 -5.2224 1.7851 H 1 noname 0.0847 47 H14 1.7881 -3.8004 4.2460 H 1 noname 0.0631 48 H15 2.0662 -6.0649 5.2354 H 1 noname 0.0656 49 H16 -0.3277 -8.6462 4.6808 H 1 noname 0.1257 50 H17 1.4157 -8.5022 4.6808 H 1 noname 0.1257 @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 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 1 23 17 18 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 24 2 28 23 26 1 29 23 27 2 30 25 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 6 34 1 39 7 35 1 40 9 36 1 41 11 37 1 42 18 38 1 43 18 39 1 44 19 40 1 45 19 41 1 46 19 42 1 47 22 43 1 48 25 44 1 49 27 45 1 50 28 46 1 51 29 47 1 52 31 48 1 53 33 49 1 54 33 50 1 @SUBSTRUCTURE 1 noname 1