@MOLECULE 76961292 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.2649 1.5761 -4.1266 Cl 1 noname -0.0824 2 F1 4.2748 -2.9716 -3.3459 F 1 noname -0.1673 3 F2 2.0413 -3.0780 -3.4583 F 1 noname -0.1673 4 F3 3.1308 -4.1335 -1.8117 F 1 noname -0.1673 5 F4 4.9652 2.3932 -5.4182 F 1 noname -0.1661 6 F5 4.7544 3.5534 -3.5151 F 1 noname -0.1661 7 F6 6.0231 1.7095 -3.5673 F 1 noname -0.1661 8 F7 -4.9111 6.7219 1.8046 F 1 noname -0.1696 9 F8 -3.1192 5.5641 2.4835 F 1 noname -0.1696 10 F9 -4.6712 6.1971 3.9678 F 1 noname -0.1696 11 O1 4.1377 -1.6740 -0.8318 O.3 1 noname -0.1837 12 O2 -0.2525 3.6331 3.7168 O.2 1 noname -0.2949 13 O3 -4.5782 1.8805 1.7903 O.2 1 noname -0.2914 14 N1 3.6949 -0.9817 0.1580 N.2 1 noname -0.1949 15 N2 -2.0779 2.5201 3.8519 N.3 1 noname -0.0710 16 N3 -4.7533 3.4824 3.3512 N.3 1 noname -0.0693 17 C1 3.0139 -1.7608 -1.7355 C.3 1 noname 0.2237 18 C2 1.9429 -2.0039 -0.6767 C.3 1 noname 0.0378 19 C3 2.4307 -1.0965 0.3233 C.2 1 noname 0.0553 20 C4 2.7817 -0.5140 -2.5645 C.2 1 noname -0.0158 21 C5 3.1180 -3.0201 -2.6116 C.3 1 noname 0.4244 22 C6 1.6390 -0.3352 1.2157 C.2 1 noname -0.0021 23 C7 0.5780 -0.8516 2.0173 C.2 1 noname -0.0062 24 C8 3.8814 0.2925 -2.9406 C.2 1 noname -0.0066 25 C9 1.4911 -0.0856 -2.9740 C.2 1 noname -0.0081 26 C10 -0.1090 0.0561 2.9146 C.2 1 noname -0.0009 27 C11 1.9449 1.0517 1.2645 C.2 1 noname -0.0133 28 C12 3.7130 1.4826 -3.6848 C.2 1 noname 0.0049 29 C13 0.0605 1.4764 2.8447 C.2 1 noname 0.0113 30 C14 1.3031 1.1000 -3.7036 C.2 1 noname 0.0014 31 C15 1.1404 1.9137 2.0348 C.2 1 noname -0.0052 32 C16 0.2006 -2.2204 2.0121 C.2 1 noname -0.0393 33 C17 2.4130 1.8859 -4.0622 C.2 1 noname 0.0078 34 C18 -0.9532 -0.5211 3.9017 C.2 1 noname -0.0360 35 C19 4.8845 2.2990 -4.0528 C.3 1 noname 0.4161 36 C20 -0.8789 -2.6858 2.7646 C.2 1 noname -0.0557 37 C21 -0.7426 2.4915 3.5294 C.2 1 noname 0.0184 38 C22 -1.4656 -1.8246 3.7107 C.2 1 noname -0.0553 39 C23 -3.1822 1.6615 3.6670 C.3 1 noname 0.0769 40 C24 -4.2082 2.3490 2.8885 C.2 1 noname 0.0469 41 C25 -5.2172 4.4613 2.4486 C.3 1 noname 0.0988 42 C26 -4.4600 5.7701 2.6822 C.3 1 noname 0.4012 43 H1 0.9797 -1.6529 -1.0469 H 1 noname 0.0371 44 H2 2.0086 -3.0385 -0.3401 H 1 noname 0.0371 45 H3 4.8171 -0.0052 -2.6599 H 1 noname 0.0632 46 H4 0.6672 -0.6363 -2.7363 H 1 noname 0.0642 47 H5 2.7235 1.4772 0.7365 H 1 noname 0.0630 48 H6 1.3784 2.9120 1.9914 H 1 noname 0.0631 49 H7 0.6724 -2.9308 1.4311 H 1 noname 0.0629 50 H8 2.2590 2.7498 -4.5946 H 1 noname 0.0644 51 H9 -1.2367 0.0269 4.7073 H 1 noname 0.0629 52 H10 -1.1941 -3.6551 2.6650 H 1 noname 0.0622 53 H11 -2.2595 -2.1565 4.2402 H 1 noname 0.0622 54 H12 -2.3220 3.3317 4.3237 H 1 noname 0.1319 55 H13 -3.5903 1.3802 4.6378 H 1 noname 0.0529 56 H14 -2.8612 0.7662 3.1346 H 1 noname 0.0529 57 H15 -4.8287 3.6293 4.3070 H 1 noname 0.1313 58 H16 -6.2832 4.6251 2.6066 H 1 noname 0.0526 59 H17 -5.0493 4.1218 1.4265 H 1 noname 0.0526 @BOND 1 1 30 1 2 2 21 1 3 3 21 1 4 4 21 1 5 5 35 1 6 6 35 1 7 7 35 1 8 8 42 1 9 9 42 1 10 10 42 1 11 11 14 1 12 11 17 1 13 12 37 2 14 13 40 2 15 14 19 2 16 15 37 1 17 15 39 1 18 15 54 1 19 16 40 1 20 16 41 1 21 16 57 1 22 17 18 1 23 17 20 1 24 17 21 1 25 18 19 1 26 18 43 1 27 18 44 1 28 19 22 1 29 20 24 2 30 20 25 1 31 22 23 1 32 22 27 2 33 23 26 1 34 23 32 2 35 24 28 1 36 24 45 1 37 25 30 2 38 25 46 1 39 26 29 1 40 26 34 2 41 27 31 1 42 27 47 1 43 28 33 2 44 28 35 1 45 29 31 2 46 29 37 1 47 30 33 1 48 31 48 1 49 32 36 1 50 32 49 1 51 33 50 1 52 34 38 1 53 34 51 1 54 36 38 2 55 36 52 1 56 38 53 1 57 39 40 1 58 39 55 1 59 39 56 1 60 41 42 1 61 41 58 1 62 41 59 1 @SUBSTRUCTURE 1 noname 1