@MOLECULE 71532123 54 54 1 SMALL USER_CHARGES @ATOM 1 F1 -1.8586 -0.9533 0.4698 F 1 noname -0.1274 2 O1 7.9004 8.4723 0.8846 O.3 1 noname -0.2138 3 O2 6.4002 7.3612 -0.3752 O.2 1 noname -0.2494 4 O3 5.9444 10.1556 4.1127 O.2 1 noname -0.2920 5 O4 9.8337 10.0631 2.3703 O.3 1 noname -0.2138 6 O5 10.5657 8.3566 3.6448 O.2 1 noname -0.2494 7 O6 7.2428 8.6998 9.0238 O.3 1 noname -0.2189 8 O7 4.2311 0.4742 0.0593 O.2 1 noname -0.2947 9 O8 9.3108 8.2642 8.2451 O.2 1 noname -0.2559 10 N1 5.5652 8.5529 2.5894 N.3 1 noname -0.0634 11 N2 7.5036 8.5616 3.8658 N.3 1 noname -0.0634 12 N3 3.3873 2.4101 -0.6978 N.3 1 noname -0.0767 13 N4 0.4631 -1.1577 0.5988 N.2 1 noname -0.1912 14 C1 4.7829 6.5502 1.5196 C.3 1 noname -0.0276 15 C2 5.2530 5.2765 0.8143 C.3 1 noname -0.0500 16 C3 5.9985 7.3791 1.9394 C.3 1 noname 0.1012 17 C4 4.0374 4.4477 0.3945 C.3 1 noname -0.0401 18 C5 4.5076 3.1739 -0.3109 C.3 1 noname 0.0030 19 C6 8.5605 9.3731 4.3268 C.3 1 noname 0.1017 20 C7 8.9622 8.9351 5.7367 C.3 1 noname -0.0183 21 C8 6.7758 7.7365 0.7564 C.2 1 noname 0.1440 22 C9 6.3285 9.1150 3.5365 C.2 1 noname -0.0339 23 C10 7.7629 9.0773 6.6760 C.3 1 noname 0.0355 24 C11 9.7050 9.2373 3.4305 C.2 1 noname 0.1440 25 C12 3.2298 1.1656 -0.2265 C.2 1 noname 0.0182 26 C13 8.1462 8.6594 8.0214 C.2 1 noname 0.1348 27 C14 1.9529 0.6437 -0.0555 C.2 1 noname 0.0168 28 C15 0.7907 1.4145 -0.3751 C.2 1 noname 0.0176 29 C16 1.7571 -0.6865 0.4476 C.2 1 noname 0.0514 30 C17 -0.5349 0.9024 -0.2090 C.2 1 noname 0.0404 31 C18 -0.6786 -0.4332 0.2973 C.2 1 noname 0.0927 32 H1 4.1623 7.1340 0.8398 H 1 noname 0.0288 33 H2 4.2025 6.2834 2.4028 H 1 noname 0.0288 34 H3 5.8334 5.5434 -0.0689 H 1 noname 0.0268 35 H4 5.8736 4.6927 1.4941 H 1 noname 0.0268 36 H5 6.6191 6.7953 2.6192 H 1 noname 0.0578 37 H6 3.4168 5.0315 -0.2853 H 1 noname 0.0279 38 H7 3.4570 4.1808 1.2777 H 1 noname 0.0279 39 H8 5.0879 3.4408 -1.1941 H 1 noname 0.0433 40 H9 5.1282 2.5901 0.3689 H 1 noname 0.0433 41 H10 4.7146 8.9535 2.3510 H 1 noname 0.1332 42 H11 8.2370 10.4137 4.3480 H 1 noname 0.0578 43 H12 9.2857 7.8944 5.7156 H 1 noname 0.0293 44 H13 9.7792 9.5624 6.0931 H 1 noname 0.0293 45 H14 7.6272 7.6027 3.7870 H 1 noname 0.1332 46 H15 6.9458 8.4500 6.3196 H 1 noname 0.0373 47 H16 7.4394 10.1180 6.6972 H 1 noname 0.0373 48 H17 2.7306 2.7855 -1.3050 H 1 noname 0.1313 49 H18 8.1792 9.0714 0.1609 H 1 noname 0.2213 50 H19 10.7250 10.2973 2.0369 H 1 noname 0.2213 51 H20 0.9114 2.3617 -0.7338 H 1 noname 0.0632 52 H21 2.5555 -1.2736 0.6891 H 1 noname 0.0848 53 H22 7.5394 8.8564 9.9446 H 1 noname 0.2213 54 H23 -1.3510 1.4678 -0.4426 H 1 noname 0.0670 @BOND 1 1 31 1 2 2 21 1 3 2 49 1 4 3 21 2 5 4 22 2 6 5 24 1 7 5 50 1 8 6 24 2 9 7 26 1 10 7 53 1 11 8 25 2 12 9 26 2 13 16 10 1 14 10 22 1 15 10 41 1 16 19 11 1 17 11 22 1 18 11 45 1 19 12 18 1 20 12 25 1 21 12 48 1 22 13 29 1 23 13 31 2 24 14 15 1 25 14 16 1 26 14 32 1 27 14 33 1 28 15 17 1 29 15 34 1 30 15 35 1 31 16 21 1 32 16 36 1 33 17 18 1 34 17 37 1 35 17 38 1 36 18 39 1 37 18 40 1 38 19 20 1 39 19 24 1 40 19 42 1 41 20 23 1 42 20 43 1 43 20 44 1 44 23 26 1 45 23 46 1 46 23 47 1 47 25 27 1 48 27 28 1 49 27 29 2 50 28 30 2 51 28 51 1 52 29 52 1 53 30 31 1 54 30 54 1 @SUBSTRUCTURE 1 noname 1