@MOLECULE 125446 55 57 1 SMALL USER_CHARGES @ATOM 1 F1 5.6250 -4.6705 -0.0353 F 1 noname -0.1465 2 C1 4.4076 -4.2144 -0.0854 C.2 1 noname 0.0783 3 C2 3.2964 -5.0377 -0.4402 C.2 1 noname 0.0787 4 C3 4.0864 -2.8497 0.2118 C.2 1 noname 0.0228 5 O1 3.5072 -6.3379 -0.7362 O.3 1 noname -0.2346 6 N1 2.0141 -4.5360 -0.4876 N.2 1 noname -0.2146 7 C4 2.7485 -2.3228 0.1633 C.2 1 noname 0.0044 8 C5 3.4078 -7.1151 0.4481 C.3 1 noname 0.0441 9 C6 1.7290 -3.2282 -0.1998 C.2 1 noname 0.0025 10 N2 2.5026 -1.0075 0.4582 N.3 1 noname 0.0154 11 C7 1.5482 -0.0052 0.5798 C.2 1 noname 0.0634 12 N3 2.3070 1.0738 0.9511 N.2 1 noname -0.2450 13 C8 0.1092 0.1960 0.4364 C.2 1 noname 0.0136 14 C9 1.8251 2.3268 1.1988 C.2 1 noname 0.0190 15 C10 -0.9505 -0.6923 0.0723 C.2 1 noname 0.0827 16 C11 -0.3657 1.5235 0.7036 C.2 1 noname 0.0047 17 C12 0.4497 2.5968 1.0811 C.2 1 noname -0.0269 18 N4 -2.2571 -0.2532 0.0060 N.2 1 noname -0.2171 19 N5 -0.7217 -1.9946 -0.2218 N.2 1 noname -0.2385 20 C13 -0.0981 3.9253 1.3388 C.3 1 noname 0.0421 21 C14 -3.2786 -1.0725 -0.3358 C.2 1 noname 0.0964 22 C15 -1.7202 -2.8501 -0.5695 C.2 1 noname 0.0686 23 N6 -1.4658 3.7998 1.8397 N.3 1 noname -0.3213 24 C16 -0.1027 4.7356 0.0409 C.3 1 noname -0.0337 25 C17 0.7638 4.6387 2.3823 C.3 1 noname -0.0337 26 N7 -2.9894 -2.3700 -0.6206 N.2 1 noname -0.2274 27 N8 -4.5379 -0.6181 -0.3919 N.3 1 noname -0.0771 28 C18 -1.4350 -4.2480 -0.8798 C.3 1 noname 0.0696 29 C19 -0.9647 4.0222 -1.0026 C.3 1 noname -0.0633 30 C20 0.1897 6.0310 2.6524 C.3 1 noname -0.0633 31 H1 4.9001 -2.1793 0.4885 H 1 noname 0.0672 32 H2 3.4294 -8.1740 0.1906 H 1 noname 0.0535 33 H3 4.2457 -6.8839 1.1058 H 1 noname 0.0535 34 H4 2.4719 -6.8839 0.9569 H 1 noname 0.0535 35 H5 0.6890 -2.9074 -0.2597 H 1 noname 0.0857 36 H6 3.4042 -0.6093 0.6789 H 1 noname 0.1358 37 H7 2.5319 3.1045 1.4879 H 1 noname 0.0843 38 H8 -1.4314 1.7336 0.6127 H 1 noname 0.0635 39 H9 -2.0183 4.6274 2.0128 H 1 noname 0.1192 40 H10 -1.8583 2.8854 2.0128 H 1 noname 0.1192 41 H11 -0.5960 5.6820 0.2626 H 1 noname 0.0286 42 H12 0.9194 4.7293 -0.3376 H 1 noname 0.0286 43 H13 0.6677 4.0735 3.3094 H 1 noname 0.0286 44 H14 1.7458 4.7851 1.9325 H 1 noname 0.0286 45 H15 -4.7157 0.3759 -0.4131 H 1 noname 0.1273 46 H16 -5.3094 -1.2697 -0.4131 H 1 noname 0.1273 47 H17 -1.3203 -4.8098 0.0471 H 1 noname 0.0312 48 H18 -2.2578 -4.6668 -1.4591 H 1 noname 0.0312 49 H19 -0.5138 -4.3109 -1.4591 H 1 noname 0.0312 50 H20 -1.7093 3.4058 -0.4990 H 1 noname 0.0231 51 H21 -1.4668 4.7618 -1.6262 H 1 noname 0.0231 52 H22 -0.3319 3.3906 -1.6262 H 1 noname 0.0231 53 H23 0.1226 6.1940 3.7280 H 1 noname 0.0231 54 H24 0.8416 6.7847 2.2107 H 1 noname 0.0231 55 H25 -0.8039 6.1062 2.2107 H 1 noname 0.0231 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 1 30 22 26 1 31 24 29 1 32 25 30 1 33 4 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 14 37 1 40 16 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 29 52 1 55 30 53 1 56 30 54 1 57 30 55 1 @SUBSTRUCTURE 1 noname 1