@MOLECULE 91864534 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 4.8588 -4.6782 -4.2794 F 1 noname -0.2509 2 O1 1.9254 4.2222 0.1980 O.3 1 noname -0.1474 3 O2 -0.3264 4.1879 0.2188 O.2 1 noname -0.2522 4 N1 1.4411 0.0175 0.0896 N.3 1 noname -0.0134 5 C1 2.2821 -1.1133 0.0435 C.3 1 noname -0.0504 6 C2 2.5416 -1.4968 -1.4147 C.3 1 noname -0.0369 7 C3 0.0980 0.0016 0.1309 C.2 1 noname -0.0689 8 C4 3.4541 -2.7239 -1.4646 C.3 1 noname -0.0493 9 C5 -0.3668 1.3284 0.1222 C.2 1 noname -0.0082 10 C6 1.8445 1.3075 0.0998 C.2 1 noname -0.0423 11 C7 0.7414 2.1666 0.1398 C.2 1 noname 0.0141 12 C8 3.7137 -3.1075 -2.9228 C.3 1 noname -0.0245 13 C9 -0.7972 -1.1155 0.1603 C.2 1 noname -0.0411 14 C10 -1.7618 1.6468 0.0703 C.2 1 noname -0.0326 15 C11 0.7515 3.5558 0.1868 C.2 1 noname 0.1116 16 C12 -2.1909 -0.8091 0.1744 C.2 1 noname -0.0507 17 C13 -2.6621 0.5414 0.1106 C.2 1 noname -0.0529 18 C14 4.6262 -4.3345 -2.9728 C.3 1 noname 0.0895 19 C15 1.9353 5.5714 0.2437 C.2 1 noname 0.0184 20 C16 3.1440 6.2577 0.2551 C.2 1 noname -0.0081 21 C17 3.1541 7.6468 0.3022 C.2 1 noname -0.0318 22 C18 0.7366 6.2744 0.2792 C.2 1 noname -0.0137 23 C19 4.3426 5.5547 0.2195 C.2 1 noname -0.0348 24 C20 1.9555 8.3498 0.3377 C.2 1 noname -0.0499 25 C21 0.7467 7.6635 0.3263 C.2 1 noname -0.0440 26 C22 4.3629 8.3331 0.3136 C.2 1 noname -0.0454 27 C23 5.5514 6.2409 0.2310 C.2 1 noname -0.0543 28 C24 5.5615 7.6301 0.2781 C.2 1 noname -0.0564 29 H1 1.8009 -1.9451 0.5579 H 1 noname 0.0472 30 H2 3.2285 -0.8823 0.5325 H 1 noname 0.0472 31 H3 1.5952 -1.7278 -1.9036 H 1 noname 0.0283 32 H4 3.0228 -0.6650 -1.9291 H 1 noname 0.0283 33 H5 2.9729 -3.5557 -0.9502 H 1 noname 0.0268 34 H6 4.4006 -2.4930 -0.9757 H 1 noname 0.0268 35 H7 2.8178 1.6120 0.0811 H 1 noname 0.0800 36 H8 2.7672 -3.3384 -3.4117 H 1 noname 0.0293 37 H9 4.1949 -2.2756 -3.4372 H 1 noname 0.0293 38 H10 -0.4575 -2.0772 0.1706 H 1 noname 0.0642 39 H11 -2.0929 2.6096 0.0082 H 1 noname 0.0629 40 H12 -2.8674 -1.5703 0.2314 H 1 noname 0.0623 41 H13 -3.6667 0.7173 0.0935 H 1 noname 0.0622 42 H14 4.1450 -5.1664 -2.4584 H 1 noname 0.0623 43 H15 5.5727 -4.1036 -2.4838 H 1 noname 0.0623 44 H16 -0.1504 5.7708 0.2708 H 1 noname 0.0650 45 H17 4.3352 4.5353 0.1850 H 1 noname 0.0630 46 H18 1.9629 9.3692 0.3723 H 1 noname 0.0629 47 H19 -0.1328 8.1794 0.3524 H 1 noname 0.0623 48 H20 4.3703 9.3524 0.3482 H 1 noname 0.0629 49 H21 6.4309 5.7251 0.2049 H 1 noname 0.0622 50 H22 6.4485 8.1337 0.2865 H 1 noname 0.0622 @BOND 1 1 18 1 2 2 15 1 3 2 19 1 4 3 15 2 5 4 5 1 6 4 7 1 7 4 10 1 8 5 6 1 9 5 29 1 10 5 30 1 11 6 8 1 12 6 31 1 13 6 32 1 14 7 9 1 15 7 13 2 16 8 12 1 17 8 33 1 18 8 34 1 19 9 11 1 20 9 14 2 21 10 11 2 22 10 35 1 23 11 15 1 24 12 18 1 25 12 36 1 26 12 37 1 27 13 16 1 28 13 38 1 29 14 17 1 30 14 39 1 31 16 17 2 32 16 40 1 33 17 41 1 34 18 42 1 35 18 43 1 36 19 20 1 37 19 22 2 38 20 21 1 39 20 23 2 40 21 24 1 41 21 26 2 42 22 25 1 43 22 44 1 44 23 27 1 45 23 45 1 46 24 25 2 47 24 46 1 48 25 47 1 49 26 28 1 50 26 48 1 51 27 28 2 52 27 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1