@MOLECULE 76960223 88 91 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1265 -3.9113 -6.2906 Cl 1 noname -0.0845 2 F1 5.3093 15.3171 4.5601 F 1 noname -0.1636 3 O1 0.8160 3.1518 1.8581 O.3 1 noname -0.1988 4 O2 -0.5215 2.6479 3.5463 O.2 1 noname -0.2533 5 O3 2.4207 11.1839 0.8714 O.2 1 noname -0.2978 6 N1 3.1703 6.1992 0.4905 N.3 1 noname -0.3030 7 C1 1.4974 3.5763 0.6469 C.3 1 noname 0.1053 8 C2 0.9876 4.9225 0.0024 C.3 1 noname -0.0061 9 C3 3.0321 3.6310 1.1348 C.3 1 noname -0.0061 10 C4 1.6728 6.1086 0.6784 C.3 1 noname 0.0013 11 C5 3.8323 4.8434 0.5583 C.3 1 noname 0.0013 12 C6 1.3593 2.5241 -0.4151 C.2 1 noname -0.0392 13 C7 3.7893 7.2300 1.3379 C.3 1 noname -0.0014 14 C8 3.3317 8.6249 0.8751 C.3 1 noname -0.0331 15 C9 0.1971 1.7410 -0.4831 C.2 1 noname -0.0433 16 C10 2.3418 2.2960 -1.4064 C.2 1 noname -0.0433 17 C11 -0.4383 3.1588 2.4057 C.2 1 noname 0.1432 18 C12 3.8451 9.6301 1.9077 C.3 1 noname 0.0120 19 C13 -1.6539 3.6554 1.7459 C.3 1 noname 0.0337 20 C14 0.0077 0.7686 -1.4653 C.2 1 noname -0.0436 21 C15 2.2012 1.2703 -2.3610 C.2 1 noname -0.0436 22 C16 1.0305 0.4826 -2.3957 C.2 1 noname -0.0397 23 C17 -2.0054 5.0294 2.3192 C.3 1 noname -0.0439 24 C18 -3.0613 5.7915 1.5039 C.3 1 noname -0.0528 25 C19 3.3387 10.9962 1.7069 C.2 1 noname 0.0921 26 C20 -3.5901 6.9890 2.2756 C.3 1 noname -0.0533 27 C21 0.8389 -0.5807 -3.3207 C.2 1 noname -0.0368 28 C22 -4.6357 7.6591 1.3842 C.3 1 noname -0.0533 29 C23 -5.2005 8.8520 2.1496 C.3 1 noname -0.0533 30 C24 3.8431 12.0837 2.4560 C.2 1 noname -0.0220 31 C25 -6.2402 9.5472 1.2742 C.3 1 noname -0.0535 32 C26 0.1036 -1.7293 -2.9543 C.2 1 noname -0.0373 33 C27 1.3565 -0.4931 -4.6292 C.2 1 noname -0.0373 34 C28 -6.8125 10.7439 2.0332 C.3 1 noname -0.0561 35 C29 3.3199 13.3779 2.2408 C.2 1 noname -0.0020 36 C30 4.8743 11.9167 3.4137 C.2 1 noname -0.0020 37 C31 -0.1431 -2.7510 -3.8873 C.2 1 noname -0.0230 38 C32 1.1448 -1.5389 -5.5492 C.2 1 noname -0.0230 39 C33 0.3925 -2.6628 -5.1780 C.2 1 noname -0.0117 40 C34 -7.8551 11.4460 1.1615 C.3 1 noname -0.0654 41 C35 3.8186 14.4750 2.9555 C.2 1 noname 0.0043 42 C36 5.3767 13.0158 4.1241 C.2 1 noname 0.0043 43 C37 4.8471 14.2970 3.8965 C.2 1 noname 0.0407 44 H1 3.0893 3.7436 2.2187 H 1 noname 0.0313 45 H2 3.6113 2.7260 0.9212 H 1 noname 0.0313 46 H3 -0.0498 5.2061 0.0659 H 1 noname 0.0313 47 H4 1.2127 5.0117 -1.0574 H 1 noname 0.0313 48 H5 4.1286 4.6445 -0.4784 H 1 noname 0.0431 49 H6 1.1815 6.9875 0.2799 H 1 noname 0.0431 50 H7 4.7700 4.8493 1.1424 H 1 noname 0.0431 51 H8 1.4473 6.0815 1.7422 H 1 noname 0.0431 52 H9 3.5198 7.0331 2.3855 H 1 noname 0.0430 53 H10 4.8886 7.2371 1.2487 H 1 noname 0.0430 54 H11 2.2467 8.7545 0.8421 H 1 noname 0.0284 55 H12 3.7529 8.8441 -0.1183 H 1 noname 0.0284 56 H13 -0.5836 1.8514 0.1394 H 1 noname 0.0626 57 H14 3.1779 2.8841 -1.4711 H 1 noname 0.0626 58 H15 3.5190 9.3203 2.9139 H 1 noname 0.0350 59 H16 4.9384 9.6023 1.8089 H 1 noname 0.0350 60 H17 -2.4792 2.9375 1.8627 H 1 noname 0.0372 61 H18 -1.4885 3.7632 0.6738 H 1 noname 0.0372 62 H19 -0.8981 0.2916 -1.4751 H 1 noname 0.0629 63 H20 2.9689 1.1204 -3.0313 H 1 noname 0.0629 64 H21 -2.3515 4.9167 3.3467 H 1 noname 0.0272 65 H22 -1.1151 5.6581 2.3302 H 1 noname 0.0272 66 H23 -3.8866 5.1218 1.2621 H 1 noname 0.0267 67 H24 -2.6541 6.1027 0.5419 H 1 noname 0.0267 68 H25 -4.0628 6.6478 3.1966 H 1 noname 0.0266 69 H26 -2.7991 7.6928 2.5348 H 1 noname 0.0266 70 H27 -5.4373 6.9522 1.1700 H 1 noname 0.0266 71 H28 -4.2061 8.0016 0.4428 H 1 noname 0.0266 72 H29 -5.6732 8.5037 3.0679 H 1 noname 0.0266 73 H30 -4.4197 9.5688 2.4040 H 1 noname 0.0266 74 H31 -7.0431 8.8484 1.0391 H 1 noname 0.0266 75 H32 -5.8023 9.8949 0.3386 H 1 noname 0.0266 76 H33 -0.2695 -1.8379 -2.0086 H 1 noname 0.0629 77 H34 1.8716 0.3320 -4.9336 H 1 noname 0.0629 78 H35 -7.2819 10.3991 2.9545 H 1 noname 0.0264 79 H36 -6.0097 11.4419 2.2709 H 1 noname 0.0264 80 H37 2.5725 13.5341 1.5586 H 1 noname 0.0631 81 H38 5.2779 10.9984 3.6078 H 1 noname 0.0631 82 H39 -0.7112 -3.5502 -3.6131 H 1 noname 0.0638 83 H40 1.5360 -1.4614 -6.4844 H 1 noname 0.0638 84 H41 -8.2644 12.2999 1.7013 H 1 noname 0.0230 85 H42 -8.6579 10.7486 0.9224 H 1 noname 0.0230 86 H43 -7.3859 11.7898 0.2397 H 1 noname 0.0230 87 H44 3.4296 15.4024 2.7861 H 1 noname 0.0653 88 H45 6.1256 12.8758 4.8034 H 1 noname 0.0653 @BOND 1 1 39 1 2 2 43 1 3 3 7 1 4 3 17 1 5 4 17 2 6 5 25 2 7 6 10 1 8 6 11 1 9 6 13 1 10 7 8 1 11 7 9 1 12 7 12 1 13 8 10 1 14 8 46 1 15 8 47 1 16 9 11 1 17 9 44 1 18 9 45 1 19 10 49 1 20 10 51 1 21 11 48 1 22 11 50 1 23 12 15 2 24 12 16 1 25 13 14 1 26 13 52 1 27 13 53 1 28 14 18 1 29 14 54 1 30 14 55 1 31 15 20 1 32 15 56 1 33 16 21 2 34 16 57 1 35 17 19 1 36 18 25 1 37 18 58 1 38 18 59 1 39 19 23 1 40 19 60 1 41 19 61 1 42 20 22 2 43 20 62 1 44 21 22 1 45 21 63 1 46 22 27 1 47 23 24 1 48 23 64 1 49 23 65 1 50 24 26 1 51 24 66 1 52 24 67 1 53 25 30 1 54 26 28 1 55 26 68 1 56 26 69 1 57 27 32 2 58 27 33 1 59 28 29 1 60 28 70 1 61 28 71 1 62 29 31 1 63 29 72 1 64 29 73 1 65 30 35 2 66 30 36 1 67 31 34 1 68 31 74 1 69 31 75 1 70 32 37 1 71 32 76 1 72 33 38 2 73 33 77 1 74 34 40 1 75 34 78 1 76 34 79 1 77 35 41 1 78 35 80 1 79 36 42 2 80 36 81 1 81 37 39 2 82 37 82 1 83 38 39 1 84 38 83 1 85 40 84 1 86 40 85 1 87 40 86 1 88 41 43 2 89 41 87 1 90 42 43 1 91 42 88 1 @SUBSTRUCTURE 1 noname 1