@MOLECULE 125493 71 74 1 SMALL USER_CHARGES @ATOM 1 F1 -8.0232 -3.8176 0.7302 F 1 noname -0.1465 2 C1 -7.4853 -2.7464 1.2359 C.2 1 noname 0.0783 3 C2 -7.9290 -2.1801 2.4639 C.2 1 noname 0.0787 4 C3 -6.4076 -2.0576 0.5958 C.2 1 noname 0.0228 5 O1 -8.9435 -2.7672 3.1337 O.3 1 noname -0.2346 6 N1 -7.3459 -1.0468 2.9830 N.2 1 noname -0.2146 7 C4 -5.8008 -0.8770 1.1341 C.2 1 noname 0.0044 8 C5 -10.1783 -2.2152 2.7013 C.3 1 noname 0.0441 9 C6 -6.3105 -0.3898 2.3635 C.2 1 noname 0.0025 10 N2 -4.7954 -0.3253 0.4046 N.3 1 noname 0.0154 11 C7 -3.8526 0.6644 0.3225 C.2 1 noname 0.0633 12 N3 -3.2402 0.3542 -0.8713 N.2 1 noname -0.2455 13 C8 -3.3837 1.7972 1.1224 C.2 1 noname 0.0131 14 C9 -2.1758 1.0166 -1.3906 C.2 1 noname 0.0174 15 C10 -3.8711 2.4158 2.3533 C.2 1 noname 0.0827 16 C11 -2.2302 2.4091 0.5968 C.2 1 noname 0.0031 17 C12 -1.6459 2.0752 -0.6508 C.2 1 noname -0.0293 18 N4 -3.3021 3.5693 2.8833 N.2 1 noname -0.2172 19 N5 -4.8920 1.8778 3.0642 N.2 1 noname -0.2386 20 C13 -0.6157 2.9421 -1.2441 C.3 1 noname 0.0251 21 C14 -3.7211 4.1219 4.0622 C.2 1 noname 0.0964 22 C15 -5.3454 2.3938 4.2452 C.2 1 noname 0.0686 23 N6 -1.2087 4.0762 -2.0059 N.3 1 noname -0.2964 24 N7 -4.7418 3.5136 4.7273 N.2 1 noname -0.2274 25 N8 -3.1441 5.2293 4.5484 N.3 1 noname -0.0771 26 C16 -6.4452 1.7621 4.9684 C.3 1 noname 0.0696 27 C17 -0.1641 4.7247 -2.8705 C.3 1 noname 0.0120 28 C18 -2.1525 4.9354 -1.2023 C.3 1 noname 0.0120 29 C19 -0.3670 6.2666 -3.0179 C.3 1 noname 0.0199 30 C20 -1.4715 6.2209 -0.6766 C.3 1 noname 0.0199 31 N9 -0.8222 6.9982 -1.7805 N.3 1 noname -0.0601 32 C21 -0.6487 8.3223 -1.6700 C.2 1 noname -0.0316 33 O2 -1.0299 8.9188 -0.6398 O.2 1 noname -0.2906 34 N10 -0.0666 9.0070 -2.6640 N.3 1 noname -0.0621 35 C22 0.1159 10.4003 -2.5477 C.3 1 noname 0.0124 36 C23 0.3633 8.3342 -3.8261 C.3 1 noname -0.0042 37 C24 1.4730 10.6847 -1.9008 C.3 1 noname -0.0493 38 C25 0.0696 11.0385 -3.9375 C.3 1 noname -0.0493 39 H1 -6.0305 -2.4514 -0.3481 H 1 noname 0.0672 40 H2 -10.7799 -1.9463 3.5696 H 1 noname 0.0535 41 H3 -9.9882 -1.3253 2.1013 H 1 noname 0.0535 42 H4 -10.7146 -2.9503 2.1013 H 1 noname 0.0535 43 H5 -5.9008 0.5015 2.8387 H 1 noname 0.0857 44 H6 -4.7148 -0.8895 -0.4293 H 1 noname 0.1358 45 H7 -1.7668 0.7134 -2.3543 H 1 noname 0.0843 46 H8 -1.7600 3.1908 1.1934 H 1 noname 0.0635 47 H9 -0.0749 3.3825 -0.4064 H 1 noname 0.0481 48 H10 -0.0865 2.3257 -1.9708 H 1 noname 0.0481 49 H11 -2.1509 5.2425 4.7316 H 1 noname 0.1273 50 H12 -3.7024 6.0508 4.7316 H 1 noname 0.1273 51 H13 -6.2775 1.8584 6.0411 H 1 noname 0.0312 52 H14 -7.3829 2.2499 4.7020 H 1 noname 0.0312 53 H15 -6.4964 0.7064 4.7020 H 1 noname 0.0312 54 H16 0.7776 4.5810 -2.3407 H 1 noname 0.0444 55 H17 -0.3030 4.2934 -3.8619 H 1 noname 0.0444 56 H18 -2.9268 5.2551 -1.8996 H 1 noname 0.0444 57 H19 -2.4183 4.3427 -0.3269 H 1 noname 0.0444 58 H20 0.6176 6.6805 -3.2355 H 1 noname 0.0449 59 H21 -1.1822 6.3964 -3.7297 H 1 noname 0.0449 60 H22 -2.2634 6.8628 -0.2905 H 1 noname 0.0449 61 H23 -0.6595 5.9036 -0.0224 H 1 noname 0.0449 62 H24 -0.7071 10.7437 -1.9210 H 1 noname 0.0466 63 H25 0.3040 7.2577 -3.6657 H 1 noname 0.0399 64 H26 -0.2755 8.6124 -4.6643 H 1 noname 0.0399 65 H27 1.3939 8.6124 -4.0467 H 1 noname 0.0399 66 H28 1.3700 10.6631 -0.8159 H 1 noname 0.0246 67 H29 2.1904 9.9257 -2.2129 H 1 noname 0.0246 68 H30 1.8253 11.6678 -2.2129 H 1 noname 0.0246 69 H31 0.0444 10.2560 -4.6959 H 1 noname 0.0246 70 H32 -0.8237 11.6570 -4.0237 H 1 noname 0.0246 71 H33 0.9553 11.6570 -4.0829 H 1 noname 0.0246 @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 4 39 1 43 8 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 10 44 1 48 14 45 1 49 16 46 1 50 20 47 1 51 20 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 35 62 1 66 36 63 1 67 36 64 1 68 36 65 1 69 37 66 1 70 37 67 1 71 37 68 1 72 38 69 1 73 38 70 1 74 38 71 1 @SUBSTRUCTURE 1 noname 1