@MOLECULE 213783 49 53 1 SMALL USER_CHARGES @ATOM 1 F1 1.5853 -7.0779 0.3605 F 1 noname -0.1661 2 C1 1.9858 -5.9430 -0.2961 C.3 1 noname 0.4161 3 F2 3.1531 -6.1929 -0.9704 F 1 noname -0.1661 4 F3 2.1893 -4.9369 0.6127 F 1 noname -0.1661 5 C2 0.9523 -5.5397 -1.2453 C.2 1 noname -0.0003 6 C3 0.3149 -4.2628 -1.1470 C.2 1 noname 0.0064 7 C4 0.5427 -6.4062 -2.3040 C.2 1 noname -0.0214 8 C5 -0.7387 -3.8205 -2.0295 C.2 1 noname -0.0070 9 C6 -0.4579 -6.0397 -3.2550 C.2 1 noname -0.0424 10 N1 -1.3919 -2.5420 -1.8557 N.3 1 noname -0.1044 11 C7 -1.0756 -4.7605 -3.1022 C.2 1 noname -0.0252 12 C8 -2.4005 -2.1672 -2.8522 C.2 1 noname 0.0557 13 C9 -1.1902 -1.5038 -0.8599 C.2 1 noname 0.0536 14 O1 -3.4099 -2.8472 -3.1371 O.2 1 noname -0.2687 15 N2 -2.0547 -0.8747 -3.4697 N.3 1 noname -0.0437 16 C10 -0.7447 -1.6589 0.4872 C.2 1 noname 0.0540 17 C11 -1.4945 -0.1287 -1.2002 C.2 1 noname 0.0308 18 C12 -2.1383 0.2138 -2.4763 C.3 1 noname 0.0351 19 C13 -1.6940 -0.7017 -4.8218 C.3 1 noname -0.0041 20 N3 -0.5624 -2.8424 1.1180 N.2 1 noname -0.2149 21 C14 -0.4819 -0.5002 1.3044 C.2 1 noname 0.0323 22 C15 -1.2654 0.9748 -0.3585 C.2 1 noname 0.0230 23 C16 -0.0845 -2.9720 2.4015 C.2 1 noname 0.0272 24 N4 -0.7446 0.7417 0.8539 N.2 1 noname -0.2319 25 C17 0.0181 -0.5428 2.6112 C.2 1 noname 0.0068 26 C18 0.0996 -4.2740 2.9453 C.2 1 noname -0.0031 27 C19 0.2226 -1.8022 3.1721 C.2 1 noname 0.0002 28 C20 -0.7303 -5.3625 2.5570 C.2 1 noname 0.0327 29 C21 1.1083 -4.5968 3.9107 C.2 1 noname 0.0327 30 N5 -0.5571 -6.6092 3.0927 N.2 1 noname -0.2294 31 N6 1.2438 -5.8508 4.4330 N.2 1 noname -0.2294 32 C22 0.4150 -6.8655 4.0293 C.2 1 noname 0.0888 33 N7 0.5516 -8.0955 4.5432 N.3 1 noname -0.0796 34 H1 0.6501 -3.5907 -0.3571 H 1 noname 0.0645 35 H2 1.0124 -7.3861 -2.3896 H 1 noname 0.0628 36 H3 -0.7394 -6.7108 -4.0665 H 1 noname 0.0623 37 H4 -1.8359 -4.4904 -3.8351 H 1 noname 0.0639 38 H5 -1.5652 1.0445 -2.8881 H 1 noname 0.0487 39 H6 -3.1978 0.3400 -2.2535 H 1 noname 0.0487 40 H7 -1.5685 -1.6771 -5.2919 H 1 noname 0.0399 41 H8 -2.4772 -0.1472 -5.3387 H 1 noname 0.0399 42 H9 -0.7574 -0.1472 -4.8799 H 1 noname 0.0399 43 H10 -1.4896 2.0026 -0.6436 H 1 noname 0.0843 44 H11 0.2392 0.3672 3.1691 H 1 noname 0.0646 45 H12 0.6127 -1.8705 4.1876 H 1 noname 0.0646 46 H13 -1.5266 -5.2367 1.8234 H 1 noname 0.0848 47 H14 1.8127 -3.8456 4.2682 H 1 noname 0.0848 48 H15 -0.2663 -8.6556 4.7369 H 1 noname 0.1273 49 H16 1.4724 -8.4625 4.7369 H 1 noname 0.1273 @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 33 48 1 53 33 49 1 @SUBSTRUCTURE 1 noname 1