@MOLECULE 76964271 75 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9703 -2.6701 -6.0252 Cl 1 noname -0.0845 2 F1 -2.1633 1.3637 12.1584 F 1 noname -0.1636 3 O1 -3.1297 -4.4322 0.1512 O.3 1 noname -0.1988 4 O2 -4.0655 -6.3986 0.4746 O.2 1 noname -0.2533 5 O3 0.2625 -0.3360 6.6360 O.2 1 noname -0.2978 6 N1 -2.0276 -1.1847 2.1819 N.3 1 noname -0.3030 7 C1 -2.4014 -3.1929 -0.1060 C.3 1 noname 0.1053 8 C2 -1.1383 -3.1290 0.8128 C.3 1 noname -0.0061 9 C3 -3.5482 -2.1855 0.3122 C.3 1 noname -0.0061 10 C4 -1.3827 -2.5447 2.2325 C.3 1 noname 0.0013 11 C5 -3.1478 -0.9693 1.2087 C.3 1 noname 0.0013 12 C6 -1.9821 -3.0167 -1.5569 C.2 1 noname -0.0366 13 C7 -2.5411 -0.7883 3.5049 C.3 1 noname -0.0014 14 C8 -1.4292 -0.2581 4.4097 C.3 1 noname -0.0331 15 C9 -1.4520 -4.0823 -2.3333 C.2 1 noname -0.0374 16 C10 -2.0102 -1.7682 -2.2345 C.2 1 noname -0.0374 17 C11 -2.9903 -5.8060 0.1910 C.2 1 noname 0.1432 18 C12 -1.9544 -0.2450 5.8432 C.3 1 noname 0.0120 19 C13 -1.9051 -6.7354 -0.1607 C.3 1 noname 0.0337 20 C14 -1.2163 -3.9897 -3.7201 C.2 1 noname -0.0234 21 C15 -1.6984 -1.6287 -3.6088 C.2 1 noname -0.0234 22 C16 -0.5049 -6.5855 0.4352 C.3 1 noname -0.0439 23 C17 0.4031 -7.6885 -0.1122 C.3 1 noname -0.0528 24 C18 -1.3378 -2.7555 -4.3716 C.2 1 noname -0.0119 25 C19 1.8041 -7.5385 0.4841 C.3 1 noname -0.0533 26 C20 -0.9408 -0.0992 6.9129 C.2 1 noname 0.0921 27 C21 2.7122 -8.6416 -0.0633 C.3 1 noname -0.0533 28 C22 4.1132 -8.4915 0.5330 C.3 1 noname -0.0535 29 C23 -1.2872 0.2741 8.2493 C.2 1 noname -0.0220 30 C24 5.0212 -9.5946 -0.0144 C.3 1 noname -0.0561 31 C25 -0.2693 0.3799 9.2326 C.2 1 noname -0.0020 32 C26 -2.6204 0.5575 8.6566 C.2 1 noname -0.0020 33 C27 6.4223 -9.4445 0.5818 C.3 1 noname -0.0654 34 C28 -0.5639 0.7483 10.5552 C.2 1 noname 0.0043 35 C29 -2.9183 0.9263 9.9791 C.2 1 noname 0.0043 36 C30 -1.8895 1.0219 10.9306 C.2 1 noname 0.0407 37 H1 -0.7015 -4.1239 0.8996 H 1 noname 0.0313 38 H2 -0.4506 -2.4395 0.3232 H 1 noname 0.0313 39 H3 -4.3597 -2.7360 0.7881 H 1 noname 0.0313 40 H4 -4.0128 -1.8016 -0.5960 H 1 noname 0.0313 41 H5 -4.0266 -0.6054 1.7409 H 1 noname 0.0431 42 H6 -2.8294 -0.1369 0.5810 H 1 noname 0.0431 43 H7 -2.0153 -3.2258 2.8018 H 1 noname 0.0431 44 H8 -0.4639 -2.4964 2.8169 H 1 noname 0.0431 45 H9 -3.3066 -0.0221 3.3829 H 1 noname 0.0430 46 H10 -3.0177 -1.6366 3.9963 H 1 noname 0.0430 47 H11 -1.1689 0.7567 4.1088 H 1 noname 0.0284 48 H12 -0.5450 -0.8947 4.3784 H 1 noname 0.0284 49 H13 -1.1663 -4.9485 -1.9084 H 1 noname 0.0627 50 H14 -2.2393 -0.9331 -1.7141 H 1 noname 0.0627 51 H15 -2.7074 0.5362 5.9472 H 1 noname 0.0350 52 H16 -2.4750 -1.1781 6.0587 H 1 noname 0.0350 53 H17 -2.2483 -7.7615 -0.0283 H 1 noname 0.0372 54 H18 -1.7132 -6.5901 -1.2238 H 1 noname 0.0372 55 H19 -0.5614 -6.6667 1.5207 H 1 noname 0.0272 56 H20 -0.0972 -5.6115 0.1645 H 1 noname 0.0272 57 H21 -0.9256 -4.8107 -4.2553 H 1 noname 0.0638 58 H22 -1.7240 -0.6990 -4.0310 H 1 noname 0.0638 59 H23 -0.0046 -8.6625 0.1586 H 1 noname 0.0267 60 H24 0.4596 -7.6073 -1.1977 H 1 noname 0.0267 61 H25 1.7477 -7.6197 1.5696 H 1 noname 0.0266 62 H26 2.2119 -6.5646 0.2133 H 1 noname 0.0266 63 H27 2.3045 -9.6155 0.2075 H 1 noname 0.0266 64 H28 2.7687 -8.5603 -1.1488 H 1 noname 0.0266 65 H29 4.0567 -8.5727 1.6185 H 1 noname 0.0266 66 H30 4.5209 -7.5176 0.2622 H 1 noname 0.0266 67 H31 4.6135 -10.5685 0.2563 H 1 noname 0.0264 68 H32 5.0777 -9.5134 -1.0999 H 1 noname 0.0264 69 H33 0.7086 0.1900 8.9977 H 1 noname 0.0631 70 H34 -3.3990 0.5017 7.9960 H 1 noname 0.0631 71 H35 7.0692 -10.2304 0.1919 H 1 noname 0.0230 72 H36 6.3658 -9.5258 1.6674 H 1 noname 0.0230 73 H37 6.8300 -8.4706 0.3111 H 1 noname 0.0230 74 H38 0.1913 0.8160 11.2397 H 1 noname 0.0653 75 H39 -3.8855 1.1246 10.2441 H 1 noname 0.0653 @BOND 1 1 24 1 2 2 36 1 3 3 7 1 4 3 17 1 5 4 17 2 6 5 26 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 37 1 15 8 38 1 16 9 11 1 17 9 39 1 18 9 40 1 19 10 43 1 20 10 44 1 21 11 41 1 22 11 42 1 23 12 15 2 24 12 16 1 25 13 14 1 26 13 45 1 27 13 46 1 28 14 18 1 29 14 47 1 30 14 48 1 31 15 20 1 32 15 49 1 33 16 21 2 34 16 50 1 35 17 19 1 36 18 26 1 37 18 51 1 38 18 52 1 39 19 22 1 40 19 53 1 41 19 54 1 42 20 24 2 43 20 57 1 44 21 24 1 45 21 58 1 46 22 23 1 47 22 55 1 48 22 56 1 49 23 25 1 50 23 59 1 51 23 60 1 52 25 27 1 53 25 61 1 54 25 62 1 55 26 29 1 56 27 28 1 57 27 63 1 58 27 64 1 59 28 30 1 60 28 65 1 61 28 66 1 62 29 31 2 63 29 32 1 64 30 33 1 65 30 67 1 66 30 68 1 67 31 34 1 68 31 69 1 69 32 35 2 70 32 70 1 71 33 71 1 72 33 72 1 73 33 73 1 74 34 36 2 75 34 74 1 76 35 36 1 77 35 75 1 @SUBSTRUCTURE 1 noname 1