@MOLECULE 31085 68 71 1 SMALL USER_CHARGES @ATOM 1 F1 -3.0354 -0.3346 7.2673 F 1 noname -0.1661 2 C1 -3.1083 0.2144 6.0132 C.3 1 noname 0.4164 3 F2 -4.3734 0.6972 5.7985 F 1 noname -0.1661 4 F3 -2.8202 -0.7448 5.0769 F 1 noname -0.1661 5 C2 -2.1455 1.3065 5.9032 C.2 1 noname 0.0066 6 C3 -0.8094 1.0757 5.4540 C.2 1 noname -0.0129 7 C4 -2.5010 2.6419 6.2392 C.2 1 noname 0.0024 8 C5 0.1824 2.0749 5.2540 C.2 1 noname -0.0353 9 C6 -0.3337 -0.3019 5.2745 C.3 1 noname 0.0241 10 C7 -1.5068 3.6482 6.1080 C.2 1 noname -0.0109 11 C8 -0.1733 3.3962 5.6073 C.2 1 noname -0.0294 12 N1 0.1971 -0.9008 6.5285 N.3 1 noname -0.2964 13 N2 -1.9926 4.8526 6.5170 N.3 1 noname -0.1251 14 C9 0.2645 -2.3898 6.3676 C.3 1 noname 0.0114 15 C10 1.3657 -0.1740 7.1478 C.3 1 noname 0.0114 16 C11 -1.0953 5.7663 7.0656 C.2 1 noname 0.1198 17 C12 1.5334 -3.0812 6.9587 C.3 1 noname 0.0111 18 C13 2.7276 -0.7737 6.7260 C.3 1 noname 0.0111 19 O1 0.0614 5.3487 7.2895 O.2 1 noname -0.2544 20 N3 -1.3528 7.1014 7.3920 N.3 1 noname -0.1283 21 N4 2.7803 -2.2436 6.9848 N.3 1 noname -0.3010 22 C14 -0.3513 7.8743 7.8967 C.2 1 noname -0.0255 23 C15 3.7951 -2.8534 6.1269 C.3 1 noname -0.0045 24 C16 -0.8274 9.1618 8.2570 C.2 1 noname -0.0216 25 C17 1.0105 7.4338 8.1253 C.2 1 noname -0.0216 26 C18 4.1150 -4.2603 6.6362 C.3 1 noname -0.0524 27 C19 0.0725 10.0327 8.9214 C.2 1 noname -0.0127 28 C20 1.9130 8.2752 8.7932 C.2 1 noname -0.0127 29 C21 1.4150 9.5650 9.1344 C.2 1 noname 0.0067 30 O2 2.3869 10.4599 9.4694 O.3 1 noname -0.1762 31 C22 2.9832 11.1285 8.3816 C.2 1 noname 0.0763 32 N5 3.9550 12.0417 8.7231 N.2 1 noname -0.2244 33 C23 2.6446 10.9243 6.9980 C.2 1 noname 0.0320 34 C24 4.6422 12.8006 7.7965 C.2 1 noname 0.0616 35 C25 3.3360 11.6870 6.0528 C.2 1 noname 0.0529 36 N6 4.2863 12.5748 6.5000 N.2 1 noname -0.2436 37 N7 3.0794 11.5566 4.7441 N.3 1 noname -0.1062 38 C26 4.2514 11.1505 4.0736 C.3 1 noname -0.0101 39 H1 -3.5048 2.8867 6.5866 H 1 noname 0.0645 40 H2 1.1669 1.8397 4.8498 H 1 noname 0.0626 41 H3 -1.2134 -0.8865 5.0053 H 1 noname 0.0481 42 H4 0.5091 -0.2372 4.5863 H 1 noname 0.0481 43 H5 0.5586 4.1963 5.4969 H 1 noname 0.0639 44 H6 -2.9762 5.0594 6.4177 H 1 noname 0.1385 45 H7 -0.5824 -2.7664 6.9412 H 1 noname 0.0444 46 H8 0.3061 -2.5477 5.2899 H 1 noname 0.0444 47 H9 1.3320 0.8370 6.7418 H 1 noname 0.0444 48 H10 1.2752 -0.3331 8.2223 H 1 noname 0.0444 49 H11 1.3116 -3.2779 8.0076 H 1 noname 0.0443 50 H12 1.7701 -3.9069 6.2876 H 1 noname 0.0443 51 H13 2.8038 -0.6613 5.6444 H 1 noname 0.0443 52 H14 3.4844 -0.3323 7.3744 H 1 noname 0.0443 53 H15 -2.2674 7.5098 7.2625 H 1 noname 0.1385 54 H16 3.3350 -2.9562 5.1442 H 1 noname 0.0427 55 H17 4.6934 -2.2479 6.2475 H 1 noname 0.0427 56 H18 -1.8481 9.4709 8.0315 H 1 noname 0.0640 57 H19 1.3604 6.4572 7.7907 H 1 noname 0.0640 58 H20 4.1151 -4.2608 7.7262 H 1 noname 0.0243 59 H21 3.3610 -4.9585 6.2726 H 1 noname 0.0243 60 H22 5.0967 -4.5638 6.2726 H 1 noname 0.0243 61 H23 -0.2532 11.0184 9.2537 H 1 noname 0.0650 62 H24 2.9264 7.9507 9.0296 H 1 noname 0.0650 63 H25 1.8856 10.2117 6.6750 H 1 noname 0.0701 64 H26 5.4096 13.5251 8.0688 H 1 noname 0.1063 65 H27 2.1713 11.7319 4.3384 H 1 noname 0.1292 66 H28 5.0152 10.8859 4.8048 H 1 noname 0.0396 67 H29 4.0312 10.2850 3.4488 H 1 noname 0.0396 68 H30 4.6139 11.9668 3.4488 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 1 22 18 21 1 23 20 22 1 24 21 23 1 25 22 24 2 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 30 31 1 34 31 32 2 35 31 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 35 37 1 40 35 36 1 41 37 38 1 42 7 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 11 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 18 52 1 56 20 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 26 60 1 64 27 61 1 65 28 62 1 66 33 63 1 67 34 64 1 68 37 65 1 69 38 66 1 70 38 67 1 71 38 68 1 @SUBSTRUCTURE 1 noname 1