@MOLECULE 50300086 75 79 1 SMALL USER_CHARGES @ATOM 1 F1 15.4102 -5.5830 1.3596 F 1 noname -0.2495 2 C1 14.4412 -6.4657 1.7615 C.3 1 noname 0.1024 3 C2 13.0606 -5.8803 1.4579 C.3 1 noname 0.0325 4 N1 12.0640 -6.7881 1.8712 N.3 1 noname -0.0567 5 C3 10.7697 -6.4844 1.7030 C.2 1 noname 0.0389 6 O1 9.8862 -7.2892 2.0694 O.2 1 noname -0.2745 7 N2 10.4226 -5.3180 1.1421 N.3 1 noname -0.1342 8 C4 9.1283 -5.0143 0.9740 C.2 1 noname -0.0033 9 C5 8.1981 -6.0840 0.7680 C.2 1 noname -0.0222 10 C6 8.7417 -3.6370 1.0089 C.2 1 noname -0.0222 11 C7 6.8186 -5.7583 0.5972 C.2 1 noname -0.0118 12 C8 7.3633 -3.3302 0.8368 C.2 1 noname -0.0118 13 C9 6.3868 -4.3834 0.6379 C.2 1 noname -0.0184 14 C10 5.0052 -4.0605 0.4990 C.2 1 noname 0.0746 15 N3 4.6501 -2.7558 0.5546 N.2 1 noname -0.2580 16 N4 3.9987 -4.9729 0.3165 N.2 1 noname -0.2425 17 C11 3.3815 -2.2953 0.4464 C.2 1 noname 0.0578 18 C12 2.7058 -4.5694 0.2359 C.2 1 noname 0.1132 19 N5 3.2571 -0.9525 0.4743 N.3 1 noname -0.0849 20 C13 2.3575 -3.2258 0.3002 C.2 1 noname -0.0164 21 N6 1.5561 -5.2289 0.1026 N.3 1 noname 0.0477 22 C14 3.2545 -0.1429 -0.7484 C.3 1 noname 0.0365 23 C15 3.2999 -0.4182 1.8246 C.3 1 noname 0.0284 24 C16 0.9779 -3.1215 0.2149 C.2 1 noname 0.0336 25 N7 0.5671 -4.3893 0.0998 N.2 1 noname -0.2883 26 C17 1.5092 -6.6436 -0.1024 C.3 1 noname 0.0498 27 C18 3.8798 1.2528 -0.4615 C.3 1 noname 0.0625 28 C19 4.0810 -0.6568 -1.9602 C.3 1 noname -0.0469 29 C20 4.5866 0.4508 1.8503 C.3 1 noname 0.0599 30 C21 1.6975 -7.4349 1.2460 C.3 1 noname -0.0190 31 C22 0.3101 -7.0526 -1.0222 C.3 1 noname -0.0190 32 O2 4.8558 1.2233 0.6338 O.3 1 noname -0.3783 33 C23 0.7165 -8.6237 1.4938 C.3 1 noname 0.0099 34 C24 -0.9385 -7.4677 -0.1953 C.3 1 noname 0.0099 35 N8 -0.6422 -8.4471 0.8940 N.3 1 noname -0.0283 36 C25 -1.6450 -9.2057 1.3570 C.2 1 noname 0.0511 37 O3 -2.7933 -9.0840 0.8783 O.2 1 noname -0.2519 38 O4 -1.4153 -10.1015 2.3406 O.3 1 noname -0.2003 39 C26 -2.4780 -10.9054 2.8312 C.3 1 noname 0.0549 40 C27 -1.9529 -11.8278 3.9332 C.3 1 noname -0.0409 41 H1 14.5903 -7.3472 1.1379 H 1 noname 0.0637 42 H2 14.5591 -6.5367 2.8428 H 1 noname 0.0637 43 H3 12.9218 -4.9965 2.0805 H 1 noname 0.0460 44 H4 12.9531 -5.8070 0.3757 H 1 noname 0.0460 45 H5 12.2824 -7.6771 2.2978 H 1 noname 0.1324 46 H6 11.1364 -4.6678 0.8461 H 1 noname 0.1384 47 H7 8.5321 -7.1213 0.7417 H 1 noname 0.0639 48 H8 9.4752 -2.8454 1.1620 H 1 noname 0.0639 49 H9 6.0961 -6.5583 0.4359 H 1 noname 0.0630 50 H10 7.0545 -2.2851 0.8575 H 1 noname 0.0630 51 H11 2.1879 -0.1958 -0.9669 H 1 noname 0.0492 52 H12 2.4324 0.2326 1.9346 H 1 noname 0.0459 53 H13 3.4336 -1.2664 2.4960 H 1 noname 0.0459 54 H14 0.3493 -2.2312 0.2343 H 1 noname 0.0865 55 H15 2.4046 -6.8426 -0.6912 H 1 noname 0.0528 56 H16 4.4550 1.5349 -1.3434 H 1 noname 0.0582 57 H17 3.0766 1.8979 -0.1054 H 1 noname 0.0582 58 H18 4.0827 -1.7468 -1.9628 H 1 noname 0.0247 59 H19 3.6347 -0.2920 -2.8854 H 1 noname 0.0247 60 H20 5.1052 -0.2920 -1.8824 H 1 noname 0.0247 61 H21 4.4358 1.2069 2.6208 H 1 noname 0.0580 62 H22 5.4268 -0.2398 1.9214 H 1 noname 0.0580 63 H23 2.6855 -7.8907 1.1801 H 1 noname 0.0299 64 H24 1.4801 -6.7173 2.0371 H 1 noname 0.0299 65 H25 0.0245 -6.1560 -1.5724 H 1 noname 0.0299 66 H26 0.6265 -7.9454 -1.5615 H 1 noname 0.0299 67 H27 1.1388 -9.4861 0.9779 H 1 noname 0.0437 68 H28 0.5434 -8.6630 2.5692 H 1 noname 0.0437 69 H29 -1.2851 -6.5700 0.3167 H 1 noname 0.0437 70 H30 -1.6030 -7.9960 -0.8790 H 1 noname 0.0437 71 H31 -3.1850 -10.2091 3.2822 H 1 noname 0.0570 72 H32 -2.7857 -11.5259 1.9896 H 1 noname 0.0570 73 H33 -2.0947 -12.8668 3.6355 H 1 noname 0.0254 74 H34 -0.8915 -11.6369 4.0917 H 1 noname 0.0254 75 H35 -2.4984 -11.6369 4.8573 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 22 19 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 23 29 1 31 24 25 2 32 26 30 1 33 26 31 1 34 27 32 1 35 29 32 1 36 30 33 1 37 31 34 1 38 33 35 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 38 39 1 44 39 40 1 45 2 41 1 46 2 42 1 47 3 43 1 48 3 44 1 49 4 45 1 50 7 46 1 51 9 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 31 65 1 70 31 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @SUBSTRUCTURE 1 noname 1