@MOLECULE 118796478 55 59 1 SMALL USER_CHARGES @ATOM 1 F1 -2.0858 -9.8686 -5.7900 F 1 noname -0.2509 2 O1 -0.0835 -3.0807 -0.0213 O.2 1 noname -0.2824 3 N1 -1.2385 -1.0776 -0.5868 N.3 1 noname -0.0622 4 N2 -1.9441 -4.5906 -1.5048 N.2 1 noname -0.2532 5 N3 -2.8896 -4.9886 -2.2853 N.3 1 noname 0.0102 6 C1 -0.7181 -0.3541 0.5858 C.3 1 noname 0.0265 7 C2 1.3091 0.2012 2.1045 C.3 1 noname -0.0391 8 C3 -1.0806 0.2650 3.0719 C.3 1 noname -0.0391 9 C4 -0.3266 2.0577 1.3905 C.3 1 noname -0.0391 10 C5 -0.8322 1.1563 0.2237 C.3 1 noname -0.0315 11 C6 -1.5986 -0.5935 1.8739 C.3 1 noname -0.0315 12 C7 0.8057 -0.6473 0.9056 C.3 1 noname -0.0315 13 C8 1.1752 1.7135 1.7002 C.3 1 noname -0.0474 14 C9 0.4212 -0.0929 3.3665 C.3 1 noname -0.0474 15 C10 -1.1908 1.7778 2.6743 C.3 1 noname -0.0474 16 C11 -1.0218 -2.5202 -0.6279 C.2 1 noname 0.0524 17 C12 -1.9855 -3.2510 -1.4315 C.2 1 noname 0.0703 18 C13 -3.0371 -2.7942 -2.2104 C.2 1 noname 0.0230 19 C14 -3.5869 -3.9528 -2.7363 C.2 1 noname -0.0430 20 C15 -3.2767 -1.5704 -2.8244 C.2 1 noname -0.0222 21 C16 -3.1473 -6.3353 -2.6140 C.3 1 noname -0.0212 22 C17 -4.6674 -3.8722 -3.6070 C.2 1 noname -0.0322 23 C18 -2.3515 -6.7165 -3.8639 C.3 1 noname -0.0329 24 C19 -4.0676 -1.5084 -3.9658 C.2 1 noname -0.0508 25 C20 -4.9052 -2.6288 -4.2490 C.2 1 noname -0.0488 26 C21 -2.6311 -8.1779 -4.2205 C.3 1 noname -0.0230 27 C22 -1.8353 -8.5591 -5.4704 C.3 1 noname 0.0895 28 H1 2.3451 -0.0580 2.3005 H 1 noname 0.0303 29 H2 -1.6848 0.0671 3.9508 H 1 noname 0.0303 30 H3 -0.4084 3.0985 1.0998 H 1 noname 0.0303 31 H4 -2.6346 -0.3308 1.6598 H 1 noname 0.0288 32 H5 -1.5379 -1.6476 2.1446 H 1 noname 0.0288 33 H6 0.9324 -1.7061 1.1312 H 1 noname 0.0288 34 H7 1.4065 -0.4393 0.0202 H 1 noname 0.0288 35 H8 -1.8712 1.3991 0.0010 H 1 noname 0.0288 36 H9 -0.2295 1.3532 -0.6630 H 1 noname 0.0288 37 H10 0.4987 -1.1484 3.6273 H 1 noname 0.0272 38 H11 0.7776 0.5081 4.2030 H 1 noname 0.0272 39 H12 1.5307 2.3410 2.5175 H 1 noname 0.0272 40 H13 1.7852 1.9046 0.8173 H 1 noname 0.0272 41 H14 -2.2328 2.0254 2.4719 H 1 noname 0.0272 42 H15 -0.8326 2.3999 3.4946 H 1 noname 0.0272 43 H16 -1.7050 -0.6154 -1.3006 H 1 noname 0.1320 44 H17 -2.8721 -0.7178 -2.4374 H 1 noname 0.0630 45 H18 -4.2121 -6.4647 -2.8077 H 1 noname 0.0490 46 H19 -2.8486 -6.9755 -1.7838 H 1 noname 0.0490 47 H20 -5.2683 -4.6783 -3.7787 H 1 noname 0.0643 48 H21 -2.6502 -6.0764 -4.6940 H 1 noname 0.0284 49 H22 -1.2867 -6.5871 -3.6701 H 1 noname 0.0284 50 H23 -4.0500 -0.6928 -4.5780 H 1 noname 0.0622 51 H24 -5.6744 -2.5359 -4.9124 H 1 noname 0.0623 52 H25 -3.6959 -8.3073 -4.4142 H 1 noname 0.0293 53 H26 -2.3324 -8.8180 -3.3903 H 1 noname 0.0293 54 H27 -2.1339 -7.9190 -6.3005 H 1 noname 0.0623 55 H28 -0.7705 -8.4297 -5.2766 H 1 noname 0.0623 @BOND 1 1 27 1 2 2 16 2 3 3 6 1 4 3 16 1 5 3 43 1 6 4 5 1 7 4 17 2 8 5 19 1 9 5 21 1 10 6 10 1 11 6 11 1 12 6 12 1 13 7 12 1 14 7 13 1 15 7 14 1 16 7 28 1 17 8 11 1 18 8 14 1 19 8 15 1 20 8 29 1 21 9 10 1 22 9 13 1 23 9 15 1 24 9 30 1 25 10 35 1 26 10 36 1 27 11 31 1 28 11 32 1 29 12 33 1 30 12 34 1 31 13 39 1 32 13 40 1 33 14 37 1 34 14 38 1 35 15 41 1 36 15 42 1 37 16 17 1 38 17 18 1 39 18 19 1 40 18 20 2 41 19 22 2 42 20 24 1 43 20 44 1 44 21 23 1 45 21 45 1 46 21 46 1 47 22 25 1 48 22 47 1 49 23 26 1 50 23 48 1 51 23 49 1 52 24 25 2 53 24 50 1 54 25 51 1 55 26 27 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 @SUBSTRUCTURE 1 noname 1