@MOLECULE 118796524 48 51 1 SMALL USER_CHARGES @ATOM 1 F1 5.3733 -4.7764 3.3227 F 1 noname -0.2509 2 O1 -0.3705 3.6570 0.6176 O.3 1 noname -0.1343 3 O2 1.4448 4.6024 -0.5244 O.2 1 noname -0.2401 4 N1 1.5763 0.1570 -0.4275 N.3 1 noname 0.0300 5 N2 1.0693 1.1578 0.2222 N.2 1 noname -0.2333 6 N3 -2.6133 3.9738 2.1686 N.2 1 noname -0.2312 7 C1 1.6002 -1.1765 0.0301 C.3 1 noname -0.0178 8 C2 2.8852 -1.4203 0.8241 C.3 1 noname -0.0353 9 C3 2.9111 -2.8672 1.3207 C.3 1 noname -0.0492 10 C4 2.0753 0.5785 -1.6006 C.2 1 noname -0.0390 11 C5 1.9056 1.9673 -1.6862 C.2 1 noname 0.0265 12 C6 4.1960 -3.1110 2.1147 C.3 1 noname -0.0245 13 C7 1.2299 2.2693 -0.5243 C.2 1 noname 0.0774 14 C8 2.6921 -0.1478 -2.6531 C.2 1 noname -0.0318 15 C9 2.3676 2.7615 -2.7714 C.2 1 noname -0.0212 16 C10 4.2220 -4.5579 2.6112 C.3 1 noname 0.0895 17 C11 3.1536 0.6169 -3.7693 C.2 1 noname -0.0487 18 C12 3.0066 2.0422 -3.8192 C.2 1 noname -0.0507 19 C13 0.8140 3.5833 -0.1695 C.2 1 noname 0.1430 20 C14 -0.7537 4.9631 0.9271 C.2 1 noname 0.0430 21 C15 -1.9140 5.0830 1.7270 C.2 1 noname 0.0361 22 C16 -2.3893 6.4034 2.0982 C.2 1 noname 0.0283 23 C17 -0.0881 6.1865 0.5121 C.2 1 noname -0.0104 24 C18 -1.7057 7.5668 1.6693 C.2 1 noname -0.0401 25 C19 -0.5440 7.4645 0.8690 C.2 1 noname -0.0457 26 C20 -3.5550 6.5273 2.9020 C.2 1 noname -0.0323 27 C21 -4.2308 5.3596 3.3255 C.2 1 noname -0.0248 28 C22 -3.7447 4.0807 2.9482 C.2 1 noname -0.0090 29 H1 0.7373 -1.3561 0.6713 H 1 noname 0.0490 30 H2 1.5663 -1.8540 -0.8230 H 1 noname 0.0490 31 H3 2.9191 -0.7427 1.6773 H 1 noname 0.0283 32 H4 3.7481 -1.2406 0.1829 H 1 noname 0.0283 33 H5 2.0482 -3.0469 1.9619 H 1 noname 0.0268 34 H6 2.8772 -3.5448 0.4675 H 1 noname 0.0268 35 H7 4.2300 -2.4334 2.9678 H 1 noname 0.0293 36 H8 5.0590 -2.9313 1.4735 H 1 noname 0.0293 37 H9 2.8003 -1.1613 -2.6148 H 1 noname 0.0643 38 H10 2.2493 3.7743 -2.7967 H 1 noname 0.0630 39 H11 3.3590 -4.7376 3.2524 H 1 noname 0.0623 40 H12 4.1880 -5.2355 1.7580 H 1 noname 0.0623 41 H13 3.5991 0.1359 -4.5507 H 1 noname 0.0623 42 H14 3.3686 2.5524 -4.6249 H 1 noname 0.0622 43 H15 0.7494 6.1126 -0.0655 H 1 noname 0.0651 44 H16 -2.0541 8.4865 1.9398 H 1 noname 0.0629 45 H17 -0.0490 8.3005 0.5585 H 1 noname 0.0623 46 H18 -3.9004 7.4487 3.1705 H 1 noname 0.0630 47 H19 -5.0683 5.4365 3.9025 H 1 noname 0.0638 48 H20 -4.2334 3.2395 3.2546 H 1 noname 0.0839 @BOND 1 1 16 1 2 2 19 1 3 2 20 1 4 3 19 2 5 4 5 1 6 4 7 1 7 4 10 1 8 5 13 2 9 6 21 1 10 6 28 2 11 7 8 1 12 7 29 1 13 7 30 1 14 8 9 1 15 8 31 1 16 8 32 1 17 9 12 1 18 9 33 1 19 9 34 1 20 10 11 1 21 10 14 2 22 11 13 1 23 11 15 2 24 12 16 1 25 12 35 1 26 12 36 1 27 13 19 1 28 14 17 1 29 14 37 1 30 15 18 1 31 15 38 1 32 16 39 1 33 16 40 1 34 17 18 2 35 17 41 1 36 18 42 1 37 20 21 1 38 20 23 2 39 21 22 2 40 22 24 1 41 22 26 1 42 23 25 1 43 23 43 1 44 24 25 2 45 24 44 1 46 25 45 1 47 26 27 2 48 26 46 1 49 27 28 1 50 27 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1