@MOLECULE 125495 69 73 1 SMALL USER_CHARGES @ATOM 1 F1 -4.2467 -3.2131 -8.9384 F 1 noname -0.1465 2 C1 -4.5289 -2.4169 -7.9490 C.2 1 noname 0.0783 3 C2 -5.8509 -2.2734 -7.4420 C.2 1 noname 0.0787 4 C3 -3.5316 -1.6261 -7.2965 C.2 1 noname 0.0228 5 O1 -6.8537 -2.9832 -8.0016 O.3 1 noname -0.2346 6 N1 -6.1289 -1.4265 -6.3935 N.2 1 noname -0.2146 7 C4 -3.8197 -0.7430 -6.2061 C.2 1 noname 0.0044 8 C5 -7.4287 -2.2347 -9.0626 C.3 1 noname 0.0441 9 C6 -5.1663 -0.6698 -5.7704 C.2 1 noname 0.0025 10 N2 -2.7700 -0.0456 -5.6970 N.3 1 noname 0.0154 11 C7 -2.3416 0.8467 -4.7507 C.2 1 noname 0.0633 12 N3 -0.9972 0.9204 -5.0397 N.2 1 noname -0.2455 13 C8 -2.9004 1.6053 -3.6304 C.2 1 noname 0.0131 14 C9 -0.0925 1.6462 -4.3353 C.2 1 noname 0.0174 15 C10 -4.2639 1.7998 -3.1419 C.2 1 noname 0.0827 16 C11 -1.9239 2.2799 -2.8738 C.2 1 noname 0.0031 17 C12 -0.5515 2.3515 -3.2216 C.2 1 noname -0.0293 18 N4 -4.5632 2.6628 -2.0927 N.2 1 noname -0.2172 19 N5 -5.3124 1.1225 -3.6700 N.2 1 noname -0.2386 20 C13 0.3409 3.2966 -2.5322 C.3 1 noname 0.0251 21 C14 -5.8301 2.8085 -1.5981 C.2 1 noname 0.0964 22 C15 -6.5941 1.2354 -3.2107 C.2 1 noname 0.0686 23 N6 0.2825 4.6596 -3.1296 N.3 1 noname -0.2964 24 N7 -6.8285 2.0808 -2.1709 N.2 1 noname -0.2274 25 N8 -6.0814 3.6426 -0.5800 N.3 1 noname -0.0771 26 C16 -7.6802 0.4715 -3.8178 C.3 1 noname 0.0696 27 C17 1.4357 5.4912 -2.6419 C.3 1 noname 0.0120 28 C18 -1.1020 5.2560 -3.1766 C.3 1 noname 0.0120 29 C19 1.0710 7.0013 -2.4773 C.3 1 noname 0.0199 30 C20 -1.3578 6.2368 -2.0081 C.3 1 noname 0.0199 31 N9 -0.3026 7.2973 -1.9303 N.3 1 noname -0.0600 32 C21 -0.5750 8.4899 -1.3834 C.2 1 noname -0.0315 33 O2 -1.7337 8.9551 -1.4435 O.2 1 noname -0.2906 34 N10 0.3947 9.1838 -0.7720 N.3 1 noname -0.0617 35 C22 0.1080 10.4387 -0.1964 C.3 1 noname 0.0182 36 C23 1.7016 8.6591 -0.7042 C.3 1 noname -0.0041 37 C24 1.3790 11.0139 0.4318 C.3 1 noname -0.0355 38 C25 0.8974 11.5270 -0.9268 C.3 1 noname -0.0355 39 H1 -2.5022 -1.6999 -7.6473 H 1 noname 0.0672 40 H2 -7.8339 -2.9165 -9.8103 H 1 noname 0.0535 41 H3 -8.2292 -1.6065 -8.6719 H 1 noname 0.0535 42 H4 -6.6643 -1.6065 -9.5200 H 1 noname 0.0535 43 H5 -5.4654 -0.0232 -4.9454 H 1 noname 0.0857 44 H6 -1.9700 -0.2965 -6.2601 H 1 noname 0.1358 45 H7 0.9513 1.6620 -4.6488 H 1 noname 0.0843 46 H8 -2.2510 2.7782 -1.9612 H 1 noname 0.0635 47 H9 -0.0450 3.3880 -1.5169 H 1 noname 0.0481 48 H10 1.3537 2.9298 -2.6993 H 1 noname 0.0481 49 H11 -5.3269 3.9570 0.0133 H 1 noname 0.1273 50 H12 -7.0253 3.9570 -0.4059 H 1 noname 0.1273 51 H13 -8.2999 0.0355 -3.0343 H 1 noname 0.0312 52 H14 -8.2877 1.1322 -4.4362 H 1 noname 0.0312 53 H15 -7.2636 -0.3236 -4.4362 H 1 noname 0.0312 54 H16 1.6622 5.1124 -1.6452 H 1 noname 0.0444 55 H17 2.1859 5.4333 -3.4305 H 1 noname 0.0444 56 H18 -1.1385 5.8456 -4.0927 H 1 noname 0.0444 57 H19 -1.7882 4.4204 -3.0386 H 1 noname 0.0444 58 H20 1.7566 7.3968 -1.7279 H 1 noname 0.0449 59 H21 1.0625 7.4204 -3.4835 H 1 noname 0.0449 60 H22 -2.2866 6.7611 -2.2332 H 1 noname 0.0449 61 H23 -1.2662 5.6616 -1.0868 H 1 noname 0.0449 62 H24 -0.9248 10.2588 0.1018 H 1 noname 0.0472 63 H25 1.9926 8.5423 0.3398 H 1 noname 0.0399 64 H26 1.7298 7.6888 -1.1999 H 1 noname 0.0399 65 H27 2.3929 9.3406 -1.1999 H 1 noname 0.0399 66 H28 1.2254 11.6898 1.2730 H 1 noname 0.0283 67 H29 2.2534 10.3636 0.4077 H 1 noname 0.0283 68 H30 1.4746 11.1932 -1.7890 H 1 noname 0.0283 69 H31 0.4467 12.5195 -0.9237 H 1 noname 0.0283 @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 21 24 2 26 21 25 1 27 22 26 1 28 22 24 1 29 23 27 1 30 23 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 35 38 1 42 37 38 1 43 4 39 1 44 8 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 14 45 1 50 16 46 1 51 20 47 1 52 20 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1