@MOLECULE 136449 49 54 1 SMALL USER_CHARGES @ATOM 1 F1 1.9976 -1.1325 6.7682 F 1 noname -0.1578 2 C1 2.3900 -0.2814 5.8659 C.2 1 noname 0.0652 3 C2 3.6326 0.4189 6.0006 C.2 1 noname 0.0404 4 C3 1.6039 -0.0176 4.7207 C.2 1 noname 0.0262 5 C4 4.3318 0.3902 7.2153 C.2 1 noname 0.0921 6 C5 4.1305 1.3380 5.0230 C.2 1 noname 0.0010 7 C6 2.0751 0.9299 3.7428 C.2 1 noname -0.0041 8 N1 5.5759 0.8614 7.4128 N.2 1 noname -0.2705 9 N2 3.7691 0.1393 8.4051 N.2 1 noname -0.1846 10 C7 3.3361 1.5966 3.8919 C.2 1 noname -0.0277 11 C8 1.2938 1.2097 2.5845 C.2 1 noname 0.0613 12 N3 5.7579 0.9685 8.6815 N.3 1 noname -0.0026 13 C9 4.6618 0.5321 9.3197 C.2 1 noname -0.0102 14 C10 1.6188 2.0323 1.5030 C.2 1 noname 0.0214 15 C11 0.0263 0.7313 2.2291 C.2 1 noname 0.0444 16 N4 2.7350 2.7372 1.2079 N.2 1 noname -0.1911 17 N5 0.5865 2.0504 0.6370 N.3 1 noname -0.0577 18 N6 -0.3449 1.2768 1.0547 N.2 1 noname -0.2971 19 C12 2.8212 3.4685 0.0419 C.2 1 noname 0.0801 20 C13 0.5614 2.7819 -0.5202 C.2 1 noname -0.0350 21 N7 3.9910 4.1662 -0.1540 N.3 1 noname -0.0699 22 C14 1.7167 3.5270 -0.8570 C.2 1 noname 0.0214 23 C15 4.7739 4.7274 0.8713 C.2 1 noname 0.1401 24 C16 4.7185 4.2846 -1.3571 C.3 1 noname 0.0503 25 O1 4.4522 5.5157 1.7864 O.2 1 noname -0.2293 26 O2 6.0371 4.1423 0.5707 O.3 1 noname -0.1849 27 C17 6.1549 4.1559 -0.8528 C.3 1 noname 0.0744 28 C18 4.5076 5.6812 -1.9452 C.3 1 noname -0.0314 29 C19 5.2965 5.8096 -3.2499 C.3 1 noname -0.0398 30 C20 5.0856 7.2062 -3.8380 C.3 1 noname -0.0501 31 C21 4.3257 6.0103 -4.4152 C.3 1 noname -0.0501 32 H1 0.6529 -0.5348 4.5942 H 1 noname 0.0660 33 H2 5.0957 1.8313 5.1377 H 1 noname 0.0631 34 H3 3.6924 2.3030 3.1421 H 1 noname 0.0629 35 H4 6.6043 1.3284 9.0989 H 1 noname 0.1766 36 H5 4.5202 0.5017 10.4001 H 1 noname 0.1028 37 H6 -0.5888 0.0285 2.7911 H 1 noname 0.0864 38 H7 -0.3336 2.7716 -1.1423 H 1 noname 0.0815 39 H8 1.7541 4.1209 -1.7703 H 1 noname 0.0670 40 H9 4.3953 3.5387 -2.0833 H 1 noname 0.0502 41 H10 6.5443 3.1808 -1.1452 H 1 noname 0.0590 42 H11 6.7019 5.0618 -1.1142 H 1 noname 0.0590 43 H12 3.4522 5.7563 -2.2070 H 1 noname 0.0286 44 H13 4.9462 6.3886 -1.2414 H 1 noname 0.0286 45 H14 6.1562 5.1688 -3.0540 H 1 noname 0.0303 46 H15 4.4956 7.8908 -3.2286 H 1 noname 0.0269 47 H16 5.9014 7.5880 -4.4519 H 1 noname 0.0269 48 H17 4.6726 5.6542 -5.3852 H 1 noname 0.0269 49 H18 3.2668 5.9571 -4.1620 H 1 noname 0.0269 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 27 1 33 28 29 1 34 29 30 1 35 29 31 1 36 30 31 1 37 4 32 1 38 6 33 1 39 10 34 1 40 12 35 1 41 13 36 1 42 15 37 1 43 20 38 1 44 22 39 1 45 24 40 1 46 27 41 1 47 27 42 1 48 28 43 1 49 28 44 1 50 29 45 1 51 30 46 1 52 30 47 1 53 31 48 1 54 31 49 1 @SUBSTRUCTURE 1 noname 1